Gaussian 16 GINC-IRENE4112 PENASFRA f_dibenzofuran ES64L-G16RevC.02 10-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 246.96370639999992 0 1 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,32,33,21,3;31/E:(1,2)(16,17);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4;/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0FF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;/rC:-1.1225,.5292,-.78;-.7604,1.8751,-.6492;-.0499,-.2387,-1.1375;.7181,1.8523,-.6334;1.0156,.4963,-.7761;1.7448,2.6654,-.1539;2.0671,-.1429,-.1572;2.9317,2.0612,.2658;1.6053,3.7315,-.0203;3.0804,.6685,.3408;3.729,2.6851,.6519;3.9424,.2497,.8454;-1.7533,2.7419,-.1982;-1.5676,3.8025,-.0736;-2.974,2.1881,.1955;-3.7512,2.8478,.5649;-3.173,.802,.2613;-2.2076,-.0973,-.2093;-4.0645,.4249,.7513;-1.9741,-1.6504,.1746;1.796,-1.5441,.1442;2.0112,-2.45,-1.0064;3.0759,-2.5082,-1.2453;1.6341,-3.4382,-.7419;1.4534,-2.0781,-1.8629;2.4733,-2.0328,1.3558;2.0737,-3.0195,1.5908;3.5524,-2.1099,1.202;2.2626,-1.355,2.1822;.4743,-1.6248,.4059;-.5448,-1.7185,.632;-1.9762,-2.5681,-.8594;-2.6703,-2.086,1.2836; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_dibenzofuran.log nprocshared=128 mem=30GB chk=f_dibenzofuran.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 f_dibenzofuran Add virtual bond connecting atoms H31 and H30 Dist= 1.98D+00. Add virtual bond connecting atoms H30 and N21 Dist= 2.55D+00. Add virtual bond connecting atoms H31 and B20 Dist= 2.84D+00. The following ModRedundant input section has been read: B 20 31 F B 30 31 F B 21 30 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 R36 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 1.3999 1.3666 1.3768 1.4788 1.3931 1.3439 1.3955 1.3946 1.3774 1.3964 1.0834 1.3904 1.4587 1.4027 1.0835 1.083 1.0839 1.397 1.0843 1.4018 1.4008 1.0849 1.6169 1.5022 1.3826 1.38 1.4802 1.4716 1.3498 1.0927 1.0903 1.0877 1.0901 1.0927 1.0893 1.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 31 31 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 31 32 33 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 30 111.2 127.0529 118.1225 104.1669 116.3696 135.9511 104.161 103.1218 136.9421 116.4083 112.9471 118.1803 124.5922 118.4712 121.4231 119.8749 116.5177 113.3773 128.4605 122.3986 118.9091 118.3365 118.8818 121.419 119.5523 121.598 117.8615 120.344 118.7556 121.9549 118.9355 121.4076 118.7903 119.661 112.9772 114.9381 129.5264 104.6718 117.3729 114.911 101.4808 102.7712 113.0013 113.5915 113.8065 106.2304 111.7048 104.8626 105.7364 110.1319 108.4094 109.1605 109.9877 110.2305 108.8822 108.0211 111.2226 109.2016 109.1777 109.1927 109.98 148.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 21 21 30 30 31 31 2 2 -1 -2 182.0421 estimate D2E/DX2|estimate D2E/DX2 180.661 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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 32 33 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 7 22 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 31 31 31 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 31 32 33 31 32 33 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 20 20 20 -13.4821 -175.7557 144.3885 -17.8851 20.9106 -139.159 16.1971 -147.4443 172.7303 9.0888 0.7962 -155.8944 157.6954 1.0047 -179.512 5.5664 25.6133 -149.3083 -20.6863 137.1721 12.4733 -143.7253 174.9177 18.719 148.4396 -26.0313 -6.0762 179.4529 -172.7607 -6.1173 -17.6967 148.9467 -6.1604 -179.1949 168.3986 -4.6358 4.1811 179.7536 -160.107 15.4655 82.28 -148.3923 -32.4688 -113.0265 16.3013 132.2248 7.2394 -168.4174 -179.688 4.6551 178.9714 5.8784 3.9834 -169.1096 -7.3656 168.3015 179.5533 -4.7796 -3.0348 157.6297 -178.6648 -18.0004 35.9763 -75.5697 147.9107 -124.3797 124.0743 -12.4454 -64.8011 57.7572 174.8145 68.6751 -170.9464 -52.4743 -61.7088 58.6697 177.1418 -175.7657 -55.3872 63.0849 170.1563 -70.0478 51.5119 -59.571 60.2249 -178.2154 53.9436 173.7395 -64.7008 67.6667 -53.2747 -171.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00588 0.00734 0.00888 0.01182 0.01728 0.01910 0.01989 0.02083 0.02101 0.02119 0.02126 0.02133 0.02153 0.02159 0.02171 0.02185 0.02292 0.02448 0.02632 0.02789 0.03638 0.03803 0.05197 0.05241 0.05885 0.05907 0.06120 0.06201 0.06253 0.06600 0.07806 0.10187 0.14545 0.15873 0.15878 0.15885 0.15939 0.15965 0.15969 0.15976 0.16000 0.16007 0.16015 0.16026 0.16079 0.16158 0.17818 0.18032 0.19116 0.19945 0.21059 0.22099 0.22202 0.22984 0.23075 0.23590 0.25076 0.33001 0.34451 0.34507 0.34517 0.34782 0.34797 0.34889 0.35085 0.35248 0.35421 0.35480 0.35526 0.35573 0.35586 0.35630 0.35849 0.37839 0.38341 0.41531 0.42142 0.43693 0.44971 0.45514 0.45767 0.46176 0.46493 0.46991 0.48167 0.48691 0.48946 0.50260 0.54969 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 -6.43956401e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.64484 2.58221 2.60161 2.79477 2.63295 2.53936 2.63716 2.63551 2.60267 2.63885 2.04735 2.62747 2.75639 2.65073 2.04756 2.04661 2.04831 2.64010 2.04906 2.64934 2.64678 2.05014 3.05475 2.83877 2.61231 2.60805 2.79767 2.78104 2.55072 2.06493 2.06021 2.05518 2.05999 2.06499 2.05863 1.98047 1.94165 2.21771 2.05892 1.81769 2.03022 2.37307 1.81780 1.79987 2.39033 2.03152 1.97147 2.06211 2.17508 2.06761 2.11928 2.09229 2.03326 1.97874 2.24242 2.13643 2.07531 2.06525 2.07493 2.11935 2.08638 2.12228 2.05729 2.10013 2.07250 2.12871 2.07571 2.11812 2.07359 2.08893 1.97227 1.99998 2.26455 1.82184 2.04942 2.00691 1.77698 1.79060 1.97174 1.98240 1.98573 1.85349 1.94869 1.83399 1.84421 1.92175 1.89202 1.90544 1.91965 1.92435 1.90015 1.88548 1.94127 1.90606 1.90542 1.90560 1.91942 2.55962 3.15839 3.16567 -0.23413 -3.06425 2.51586 -0.31426 0.36359 -2.42595 0.28496 -2.56659 3.01202 0.16047 0.01336 -2.72165 2.74868 0.01367 -3.13317 0.09768 0.45018 -2.60215 -0.35989 2.39586 0.21737 -2.50917 3.05285 0.32630 2.59140 -0.45403 -0.10573 3.13202 -3.01550 -0.10720 -0.30857 2.59973 -0.10751 -3.12776 2.93945 -0.08080 0.07292 3.13785 -2.79415 0.27078 1.42397 -2.60400 -0.58293 -1.98510 0.27012 2.29119 0.12621 -2.94020 -3.13605 0.08072 3.12343 0.10328 0.06992 -2.95023 -0.12915 2.93567 3.13410 -0.08427 -0.05366 2.74289 -3.11781 -0.32126 0.65910 -1.29197 2.60661 -2.13302 2.19909 -0.18552 -1.23402 0.90649 2.94999 1.19461 -2.98788 -0.92031 -1.07925 1.02145 3.08902 -3.07014 -0.96943 1.09813 2.97241 -1.21991 0.90172 -1.03864 1.05222 -3.10934 0.94590 3.03676 -1.12480 1.26082 -0.85109 -2.91147 -0.00005 -0.00017 -0.00023 -0.00001 -0.00001 -0.00018 -0.00002 -0.00002 -0.00020 0.00002 0.00000 0.00002 0.00005 0.00003 0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00068 0.00001 0.00002 -0.00001 0.00002 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00281 0.00012 0.00006 -0.00019 -0.00008 0.00000 0.00006 -0.00009 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0.00030 0.00031 0.00032 0.00048 0.00049 0.00050 -0.00005 -0.00007 -0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00006 -0.00005 -0.00011 -0.00020 -0.00016 2.64484 2.58221 2.60160 2.79480 2.63295 2.53933 2.63716 2.63551 2.60264 2.63887 2.04735 2.62746 2.75637 2.65073 2.04757 2.04661 2.04831 2.64011 2.04906 2.64934 2.64678 2.05014 3.05471 2.83877 2.61233 2.60811 2.79763 2.78109 2.55072 2.06494 2.06021 2.05518 2.05999 2.06499 2.05863 1.98047 1.94165 2.21774 2.05892 1.81769 2.03018 2.37313 1.81782 1.79985 2.39040 2.03149 1.97150 2.06208 2.17511 2.06762 2.11929 2.09227 2.03328 1.97866 2.24249 2.13644 2.07531 2.06526 2.07491 2.11937 2.08638 2.12229 2.05731 2.10011 2.07248 2.12872 2.07572 2.11810 2.07360 2.08894 1.97227 1.99994 2.26460 1.82190 2.04945 2.00690 1.77692 1.79058 1.97175 1.98243 1.98572 1.85358 1.94871 1.83404 1.84403 1.92176 1.89204 1.90547 1.91964 1.92431 1.90014 1.88547 1.94126 1.90605 1.90542 1.90562 1.91943 2.55964 3.15837 3.16563 -0.23414 -3.06433 2.51595 -0.31424 0.36355 -2.42610 0.28494 -2.56665 3.01211 0.16052 0.01342 -2.72169 2.74879 0.01368 -3.13318 0.09768 0.45011 -2.60222 -0.35980 2.39601 0.21728 -2.50932 3.05286 0.32626 2.59156 -0.45394 -0.10569 3.13200 -3.01555 -0.10725 -0.30856 2.59974 -0.10752 -3.12778 2.93950 -0.08076 0.07293 3.13782 -2.79411 0.27078 1.42418 -2.60376 -0.58285 -1.98490 0.27035 2.29125 0.12620 -2.94017 -3.13606 0.08076 3.12341 0.10326 0.06990 -2.95025 -0.12912 2.93569 3.13412 -0.08425 -0.05366 2.74291 -3.11780 -0.32124 0.65898 -1.29207 2.60648 -2.13317 2.19897 -0.18567 -1.23388 0.90666 2.95013 1.19493 -2.98754 -0.91996 -1.07895 1.02176 3.08934 -3.06966 -0.96895 1.09863 2.97236 -1.21998 0.90166 -1.03865 1.05220 -3.10935 0.94586 3.03670 -1.12485 1.26071 -0.85129 -2.91162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000840 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.197383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 1.3996 1.3664 1.3767 1.4789 1.3933 1.3438 1.3955 1.3946 1.3773 1.3964 1.0834 1.3904 1.4586 1.4027 1.0835 1.083 1.0839 1.3971 1.0843 1.402 1.4006 1.0849 1.6165 1.5022 1.3824 1.3801 1.4805 1.4717 1.3498 1.0927 1.0902 1.0876 1.0901 1.0927 1.0894 1.048 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0055|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0028 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 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 31 31 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 31 32 33 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 30 111.2482 127.0652 117.9677 104.146 116.3229 135.967 104.1523 103.1247 136.9557 116.3973 112.957 118.1502 124.6231 118.4654 121.426 119.8793 116.4973 113.3734 128.4814 122.4086 118.9068 118.3303 118.8848 121.43 119.5406 121.5978 117.8743 120.3287 118.7453 121.9659 118.9296 121.3595 118.8082 119.6868 113.0029 114.5905 129.7491 104.3837 117.4232 114.9874 101.8136 102.5941 112.9723 113.5832 113.774 106.1973 111.6519 105.0799 105.6654 110.1082 108.4049 109.1735 109.9877 110.2572 108.8704 108.0298 111.2263 109.2093 109.1727 109.1831 109.9745 146.6552 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 A63 21 30 31 2 -1 180.9622 -DE/DX|=|0.0002 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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 32 33 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 7 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 31 31 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 31 32 33 31 32 33 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 20 20 -13.4147 -175.5688 144.1481 -18.006 20.8321 -138.9968 16.3271 -147.0547 172.5762 9.1943 0.7654 -155.9392 157.488 0.7834 -179.5175 5.5968 25.7934 -149.0922 -20.62 137.2728 12.4544 -143.7651 174.9153 18.6958 148.4762 -26.0141 -6.0579 179.4518 -172.7753 -6.142 -17.6799 148.9534 -6.1597 -179.2073 168.4184 -4.6293 4.178 179.7857 -160.0929 15.5148 81.5878 -149.198 -33.3993 -113.7377 15.4766 131.2753 7.2314 -168.4609 -179.6827 4.625 178.9594 5.9175 4.0061 -169.0358 -7.3995 168.2013 179.571 -4.8282 -3.0746 157.1559 -178.6375 -18.407 37.7638 -74.0243 149.3476 -122.2132 125.9986 -10.6295 -70.7041 51.9382 169.0219 68.4459 -171.1927 -52.73 -61.8365 58.5249 176.9876 -175.9059 -55.5445 62.9183 170.3067 -69.8958 51.6646 -59.5098 60.2877 -178.1519 54.1961 173.9936 -64.446 72.2396 -48.7639 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 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 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 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 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.96370639999992 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-0.14345 0.07146 0.00466 0.00707 0.01203 0.01888 0.01699 1.10441 0.88470 0.21882 0.24364 0.17492 0.75349 0.50546 0.55926 0.43995 0.50464 0.19625 0.26367 0.33137 0.01103 -0.04770 0.26968 0.14169 0.00698 0.00946 0.00887 0.01403 0.01599 0.27225 0.48908 0.02453 -0.05359 0.01138 0.00546 0.00751 1.13274 0.85494 0.10658 0.17872 0.14861 0.63079 0.28098 0.37827 0.30426 0.03662 0.10812 0.08776 0.05174 0.00485 -0.01254 0.03358 -0.00591 0.07079 0.05418 0.07563 0.05756 0.03119 1.09549 0.89595 0.29237 0.23831 0.24443 0.85375 0.65562 0.56774 0.57728 0.74108 0.54303 0.34743 0.37299 -0.34274 -0.05235 -0.06209 -0.04647 0.00784 0.00618 0.00936 0.00773 0.00520 1.10438 0.88481 0.22895 0.20952 0.19835 0.74091 0.53816 0.50291 0.48253 0.49970 0.33812 0.27224 0.22480 0.11613 0.01412 -0.00506 -0.02100 0.01124 0.01133 0.01584 0.01349 0.00654 0.27138 0.47759 0.02517 0.00121 0.01286 0.00407 0.00427 0.27128 0.47581 0.01714 -0.00629 0.00591 0.01185 0.00386 0.27123 0.46355 -0.00202 -0.01184 0.00780 0.00507 0.00949 1.10435 0.88488 0.21795 0.22571 0.19489 0.73794 0.51812 0.53339 0.47610 0.50776 0.29438 0.34462 0.20120 0.15391 -0.00738 0.02104 -0.04013 0.01428 0.01107 0.01378 0.01398 0.00622 0.27117 0.47263 0.01717 0.02023 0.00551 0.01191 0.00410 0.27181 0.47382 0.03288 0.00011 0.01315 0.00475 0.00354 0.27131 0.46952 0.01136 -0.00263 0.00462 0.00788 0.00904 0.19027 0.38959 0.13222 0.02513 0.04095 0.00186 0.00393 0.25624 0.60202 0.32858 -0.03834 0.00868 0.00083 0.00185 1.07783 0.91682 0.40888 0.38917 0.38301 1.07218 0.80838 0.78337 0.77604 0.89399 0.63800 0.56017 0.53731 -0.16288 0.01693 0.02562 0.02843 0.00075 0.00042 0.00146 0.00047 0.00031 1.07784 0.91684 0.39310 0.40897 0.37882 1.07338 0.78664 0.81170 0.77060 0.88670 0.58958 0.61431 0.52289 -0.15859 0.01083 0.03538 0.03097 0.00088 0.00115 0.00073 0.00033 0.00035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C O 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 F F -0.681893 1.154412 0.015217 0.581830 -0.826059 -0.098110 -0.000349 -0.304376 0.228122 -0.427592 0.243772 0.202492 -0.482283 0.214966 -0.294723 0.223828 -0.051212 -0.610598 0.243366 0.390529 0.041907 -0.387997 0.203442 0.220446 0.256719 -0.428077 0.197278 0.199933 0.228891 0.216047 -0.159849 -0.156681 -0.153397 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 64 65 66 67 68 69 70 71 72 73 O O O O O V V V V V -0.379011 -0.358838 -0.324662 -0.315507 -0.303360 0.000242 0.033635 0.035954 0.044276 0.050168 1.167165 1.518630 1.462284 1.541001 1.249252 1.280524 0.170902 1.376473 0.208940 0.161116 8.930221245075D+02 9.1639 2.2266 1.5259 9.5531 -102.8856 -103.4085 -114.9051 -20.1211 3.9720 1.9151 4.1808 3.6578 -7.8387 -20.1211 3.9720 1.9151 42.6988 2.8085 31.7072 50.1566 4.3483 31.9965 14.9592 -20.1274 18.2809 -5.7279 -2966.5865 -2138.0335 -475.3153 -44.3903 24.0734 -50.4100 73.4011 -4.3010 64.2330 -880.0869 -628.9386 -490.5820 66.2642 2.2326 -12.0674 0 -896.4080849 7.031E-9 0.001068 3.1083425,2.7195165,-5.8278591,-14.959578,2.9530707,1.4238094 C01 [X(C14H14B1F2N1O1)] 3.6053397 0.8760007 0.6003302 -0.000000831 -0.000001218 0.000003500 0.000005140 0.000003297 -0.000007106 0.000012617 0.000005376 0.000008493 0.000002371 0.000004256 0.000005190 -0.000005311 -0.000014464 0.000002470 0.000001381 -0.000005180 -0.000003465 0.000002660 -0.000002028 0.000002954 0.000004152 -0.000004059 0.000000265 0.000004140 -0.000000630 -0.000001777 0.000003317 -0.000001260 -0.000002717 0.000001331 -0.000000981 0.000000251 -0.000000624 -0.000000248 0.000003391 0.000000982 -0.000003447 -0.000009482 0.000000774 0.000001227 -0.000003528 0.000000572 -0.000002764 -0.000004234 0.000002298 0.000004019 -0.000005078 -0.000004489 0.000006469 -0.000005738 -0.000005974 -0.000002285 0.000004932 0.000000500 0.000003668 -0.000004142 0.000851386 -0.000004915 0.000279728 -0.005568769 -0.000301150 0.001140197 -0.000003324 0.000004273 0.000015388 0.000000515 -0.000005001 0.000003363 -0.000003882 -0.000001610 0.000001960 0.000003669 -0.000001860 -0.000001364 0.000000359 -0.000003429 0.000022493 -0.000002884 -0.000000668 0.000003015 -0.000002980 -0.000002351 0.000003368 -0.000002337 0.000001398 0.000001352 0.008063517 0.000471934 -0.001769236 -0.003351406 -0.000136346 0.000302078 0.000003088 -0.000006631 -0.000002943 -0.000011962 -0.000003392 0.000016421 246.96370639999992 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,32,33,21,3;31/E:(1,2)(16,17);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4;/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0FF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;/rC:-1.1225,.5301,-.7852;-.7606,1.8756,-.6537;-.0497,-.2391,-1.1381;.718,1.852,-.6339;1.0151,.4957,-.7748;1.744,2.6648,-.1526;2.0648,-.144,-.1537;2.9296,2.06,.2699;1.6051,3.731,-.0201;3.0775,.6671,.3459;3.7266,2.6835,.6572;3.9386,.2484,.852;-1.7547,2.7416,-.2029;-1.5699,3.8023,-.0776;-2.9752,2.1869,.1901;-3.7528,2.8462,.5594;-3.1733,.8006,.2565;-2.2067,-.0972,-.2138;-4.064,.4227,.7474;-1.9598,-1.647,.1739;1.7918,-1.5448,.1479;1.993,-2.4493,-1.0067;3.0548,-2.5071,-1.2582;1.6191,-3.4378,-.7388;1.4247,-2.0766,-1.8558;2.4816,-2.038,1.3507;2.0834,-3.0248,1.5872;3.5589,-2.116,1.185;2.2808,-1.3625,2.1814;.4734,-1.6198,.4273;-.5433,-1.6859,.6727;-1.9209,-2.5636,-.8602;-2.6755,-2.0961,1.2651; Gaussian 16 GINC-IRENE4112 PENASFRA f_dibenzofuran ES64L-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 0 246.96370639999992 AuxInfo=1/0/N:22,26,15,8,13,6,17,10,2,4,18,7,1,5,20,32,33,21,3;31/E:(1,2)(16,17);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4;/rA:33nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHHH0FF/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s18;s7;s21;s22;s22;s22;s21;s26;s26;s26;s21;;s20;s20;/rC:-1.1225,.5301,-.7852;-.7606,1.8756,-.6537;-.0497,-.2391,-1.1381;.718,1.852,-.6339;1.0151,.4957,-.7748;1.744,2.6648,-.1526;2.0648,-.144,-.1537;2.9296,2.06,.2699;1.6051,3.731,-.0201;3.0775,.6671,.3459;3.7266,2.6835,.6572;3.9386,.2484,.852;-1.7547,2.7416,-.2029;-1.5699,3.8023,-.0776;-2.9752,2.1869,.1901;-3.7528,2.8462,.5594;-3.1733,.8006,.2565;-2.2067,-.0972,-.2138;-4.064,.4227,.7474;-1.9598,-1.647,.1739;1.7918,-1.5448,.1479;1.993,-2.4493,-1.0067;3.0548,-2.5071,-1.2582;1.6191,-3.4378,-.7388;1.4247,-2.0766,-1.8558;2.4816,-2.038,1.3507;2.0834,-3.0248,1.5872;3.5589,-2.116,1.185;2.2808,-1.3625,2.1814;.4734,-1.6198,.4273;-.5433,-1.6859,.6727;-1.9209,-2.5636,-.8602;-2.6755,-2.0961,1.2651; f_dibenzofuran 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 R36 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 22 22 22 26 26 26 30 2 3 18 4 13 5 5 6 7 8 9 10 21 10 11 12 14 15 16 17 18 19 20 31 32 33 22 26 30 23 24 25 27 28 29 31 1.3996 1.3664 1.3767 1.4789 1.3933 1.3438 1.3955 1.3946 1.3773 1.3964 1.0834 1.3904 1.4586 1.4027 1.0835 1.083 1.0839 1.3971 1.0843 1.402 1.4006 1.0849 1.6165 1.5022 1.3824 1.3801 1.4805 1.4717 1.3498 1.0927 1.0902 1.0876 1.0901 1.0927 1.0894 1.048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 18 18 18 31 31 32 7 7 7 22 22 26 21 21 21 23 23 24 21 21 21 27 27 28 20 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 31 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 21 21 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 20 20 31 32 33 32 33 33 22 26 30 26 30 30 23 24 25 24 25 25 27 28 29 28 29 29 30 111.2482 127.0652 117.9677 104.146 116.3229 135.967 104.1523 103.1247 136.9557 116.3973 112.957 118.1502 124.6231 118.4654 121.426 119.8793 116.4973 113.3734 128.4814 122.4086 118.9068 118.3303 118.8848 121.43 119.5406 121.5978 117.8743 120.3287 118.7453 121.9659 118.9296 121.3595 118.8082 119.6868 113.0029 114.5905 129.7491 104.3837 117.4232 114.9874 101.8136 102.5941 112.9723 113.5832 113.774 106.1973 111.6519 105.0799 105.6654 110.1082 108.4049 109.1735 109.9877 110.2572 108.8704 108.0298 111.2263 109.2093 109.1727 109.1831 109.9745 146.6552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 21 21 30 30 31 31 2 2 -1 -2 180.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3796 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 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 21 21 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 18 32 33 7 7 7 26 26 26 30 30 30 7 7 7 22 22 22 30 30 30 7 22 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 21 21 21 21 21 21 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 31 31 31 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 31 31 31 4 13 4 13 5 5 17 20 17 20 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 21 10 21 10 11 10 11 8 12 8 12 22 26 30 22 26 30 7 12 7 12 16 17 16 17 18 19 18 19 1 20 1 20 31 32 33 31 32 33 30 30 30 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 20 20 20 -13.4147 -175.5688 144.1481 -18.006 20.8321 -138.9968 16.3271 -147.0547 172.5762 9.1943 0.7654 -155.9392 157.488 0.7834 -179.5175 5.5968 25.7934 -149.0922 -20.62 137.2728 12.4544 -143.7651 174.9153 18.6958 148.4762 -26.0141 -6.0579 179.4518 -172.7753 -6.142 -17.6799 148.9534 -6.1597 -179.2073 168.4184 -4.6293 4.178 179.7857 -160.0929 15.5148 81.5878 -149.198 -33.3993 -113.7377 15.4766 131.2753 7.2314 -168.4609 -179.6827 4.625 178.9594 5.9175 4.0061 -169.0358 -7.3995 168.2013 179.571 -4.8282 -3.0746 157.1559 -178.6375 -18.407 37.7638 -74.0243 149.3476 -122.2132 125.9986 -10.6295 -70.7041 51.9382 169.0219 68.4459 -171.1927 -52.73 -61.8365 58.5249 176.9876 -175.9059 -55.5445 62.9183 170.3067 -69.8958 51.6646 -59.5098 60.2877 -178.1519 54.1961 173.9936 -64.446 72.2396 -48.7639 -166.8147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00164 0.00193 0.00373 0.00755 0.00998 0.01229 0.01501 0.01692 0.01773 0.01780 0.01914 0.01941 0.02141 0.02236 0.02368 0.02455 0.02517 0.02827 0.02905 0.03035 0.03066 0.03232 0.03365 0.03742 0.04671 0.04773 0.04798 0.04841 0.04902 0.05025 0.05710 0.08233 0.08592 0.10763 0.11052 0.11221 0.11575 0.11844 0.12116 0.12183 0.12810 0.13097 0.13241 0.13604 0.13668 0.14012 0.15824 0.16954 0.17017 0.17813 0.18384 0.18472 0.19062 0.19269 0.19602 0.20933 0.21612 0.23005 0.24603 0.26168 0.28490 0.29255 0.32912 0.33243 0.33737 0.34182 0.34358 0.34821 0.34901 0.34936 0.35303 0.35633 0.35656 0.35729 0.35903 0.36214 0.36307 0.36418 0.36543 0.36651 0.37260 0.37773 0.41333 0.42368 0.43711 0.46433 0.47318 0.48143 0.50548 0.51764 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= 73.98 degrees. 1 2 1 0.00030757 0.00000013 0.00000000 0.00000013 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.64484 2.58221 2.60161 2.79477 2.63295 2.53936 2.63716 2.63551 2.60267 2.63885 2.04735 2.62747 2.75639 2.65073 2.04756 2.04661 2.04831 2.64010 2.04906 2.64934 2.64678 2.05014 3.05475 2.83877 2.61231 2.60805 2.79767 2.78104 2.55072 2.06493 2.06021 2.05518 2.05999 2.06499 2.05863 1.98047 1.94165 2.21771 2.05892 1.81769 2.03022 2.37307 1.81780 1.79987 2.39033 2.03152 1.97147 2.06211 2.17508 2.06761 2.11928 2.09229 2.03326 1.97874 2.24242 2.13643 2.07531 2.06525 2.07493 2.11935 2.08638 2.12228 2.05729 2.10013 2.07250 2.12871 2.07571 2.11812 2.07359 2.08893 1.97227 1.99998 2.26455 1.82184 2.04942 2.00691 1.77698 1.79060 1.97174 1.98240 1.98573 1.85349 1.94869 1.83399 1.84421 1.92175 1.89202 1.90544 1.91965 1.92435 1.90015 1.88548 1.94127 1.90606 1.90542 1.90560 1.91942 2.55962 3.15839 3.16567 -0.23413 -3.06425 2.51586 -0.31426 0.36359 -2.42595 0.28496 -2.56659 3.01202 0.16047 0.01336 -2.72165 2.74868 0.01367 -3.13317 0.09768 0.45018 -2.60215 -0.35989 2.39586 0.21737 -2.50917 3.05285 0.32630 2.59140 -0.45403 -0.10573 3.13202 -3.01550 -0.10720 -0.30857 2.59973 -0.10751 -3.12776 2.93945 -0.08080 0.07292 3.13785 -2.79415 0.27078 1.42397 -2.60400 -0.58293 -1.98510 0.27012 2.29119 0.12621 -2.94020 -3.13605 0.08072 3.12343 0.10328 0.06992 -2.95023 -0.12915 2.93567 3.13410 -0.08427 -0.05366 2.74289 -3.11781 -0.32126 0.65910 -1.29197 2.60661 -2.13302 2.19909 -0.18552 -1.23402 0.90649 2.94999 1.19461 -2.98788 -0.92031 -1.07925 1.02145 3.08902 -3.07014 -0.96943 1.09813 2.97241 -1.21991 0.90172 -1.03864 1.05222 -3.10934 0.94590 3.03676 -1.12480 1.26082 -0.85109 -2.91147 -0.00005 -0.00017 -0.00023 -0.00001 -0.00001 -0.00018 -0.00002 -0.00002 -0.00020 0.00002 0.00000 0.00002 0.00005 0.00003 0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00004 0.00001 -0.00000 0.00001 -0.00068 0.00001 0.00002 -0.00001 0.00002 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00281 0.00012 0.00006 -0.00019 -0.00008 0.00000 0.00006 -0.00009 -0.00007 0.00003 0.00002 0.00010 -0.00016 0.00004 -0.00005 0.00003 0.00002 -0.00000 -0.00010 0.00010 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00022 0.00021 0.00023 -0.00003 -0.00004 -0.00011 -0.00005 0.00001 -0.00001 -0.00006 0.00011 0.00005 -0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00021 0.00022 -0.00001 -0.00002 0.00001 -0.00011 -0.00008 0.00003 0.00005 0.00005 0.00001 0.00002 -0.00001 -0.00000 0.00006 -0.00007 -0.00001 -0.00001 0.00003 0.00007 0.00012 -0.00003 -0.00006 0.00003 0.00012 -0.00001 0.00008 -0.00011 -0.00007 -0.00003 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 0.00002 -0.00005 -0.00002 -0.00001 -0.00000 0.00003 0.00003 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00004 -0.00003 -0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00005 -0.00005 0.00001 -0.00004 -0.00004 0.00003 -0.00000 0.00001 -0.00003 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00005 0.00009 0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00000 0.00000 -0.00005 0.00009 0.00003 -0.00002 0.00012 -0.00005 0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00008 0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00008 0.00002 0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00007 -0.00002 0.00009 -0.00001 0.00008 -0.00023 0.00001 0.00002 0.00005 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00000 0.00001 -0.00010 0.00012 0.00001 -0.00005 -0.00016 -0.00001 -0.00008 0.00011 0.00004 0.00003 -0.00013 0.00013 -0.00003 -0.00000 0.00001 -0.00012 -0.00011 0.00007 0.00018 -0.00007 -0.00017 0.00010 -0.00001 0.00019 0.00015 0.00000 -0.00004 -0.00012 -0.00010 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00005 0.00000 -0.00004 0.00035 0.00038 0.00016 0.00034 0.00038 0.00016 -0.00000 0.00004 0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00000 0.00005 -0.00012 -0.00010 -0.00012 -0.00018 -0.00015 -0.00017 0.00001 0.00005 0.00002 0.00090 0.00091 0.00094 0.00087 0.00088 0.00090 0.00109 0.00111 0.00113 -0.00001 -0.00003 -0.00002 0.00007 0.00005 0.00005 0.00003 0.00001 0.00002 -0.00005 -0.00021 -0.00014 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00007 -0.00005 0.00007 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00005 -0.00000 0.00000 -0.00005 0.00009 0.00003 -0.00002 0.00012 -0.00005 0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00008 0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00008 0.00002 0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00007 -0.00002 0.00009 -0.00001 0.00008 -0.00023 0.00001 0.00002 0.00005 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00000 0.00001 -0.00010 0.00012 0.00001 -0.00005 -0.00016 -0.00001 -0.00008 0.00011 0.00004 0.00003 -0.00013 0.00013 -0.00003 -0.00000 0.00001 -0.00012 -0.00011 0.00007 0.00018 -0.00007 -0.00017 0.00010 -0.00001 0.00019 0.00015 0.00000 -0.00004 -0.00012 -0.00010 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00005 0.00000 -0.00004 0.00035 0.00038 0.00016 0.00034 0.00038 0.00016 -0.00000 0.00004 0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00000 0.00005 -0.00012 -0.00010 -0.00012 -0.00018 -0.00015 -0.00017 0.00001 0.00005 0.00002 0.00090 0.00091 0.00094 0.00087 0.00088 0.00090 0.00109 0.00111 0.00113 -0.00001 -0.00003 -0.00002 0.00007 0.00005 0.00005 0.00003 0.00001 0.00002 -0.00005 -0.00021 -0.00014 2.64485 2.58219 2.60161 2.79479 2.63295 2.53931 2.63716 2.63551 2.60265 2.63887 2.04735 2.62746 2.75637 2.65073 2.04757 2.04662 2.04831 2.64011 2.04906 2.64933 2.64678 2.05014 3.05474 2.83877 2.61232 2.60812 2.79762 2.78111 2.55072 2.06494 2.06021 2.05518 2.05999 2.06499 2.05862 1.98047 1.94164 2.21776 2.05892 1.81769 2.03016 2.37316 1.81783 1.79985 2.39045 2.03147 1.97149 2.06209 2.17512 2.06763 2.11930 2.09226 2.03327 1.97866 2.24250 2.13645 2.07530 2.06526 2.07490 2.11937 2.08638 2.12230 2.05731 2.10009 2.07247 2.12873 2.07572 2.11810 2.07360 2.08894 1.97226 1.99993 2.26463 1.82186 2.04947 2.00689 1.77693 1.79061 1.97173 1.98247 1.98572 1.85358 1.94869 1.83407 1.84398 1.92176 1.89204 1.90549 1.91964 1.92429 1.90013 1.88546 1.94125 1.90604 1.90542 1.90563 1.91944 2.55965 3.15836 3.16567 -0.23412 -3.06435 2.51598 -0.31425 0.36354 -2.42611 0.28495 -2.56666 3.01213 0.16051 0.01339 -2.72178 2.74881 0.01365 -3.13317 0.09769 0.45006 -2.60226 -0.35982 2.39604 0.21730 -2.50935 3.05295 0.32630 2.59159 -0.45388 -0.10573 3.13199 -3.01562 -0.10730 -0.30857 2.59974 -0.10750 -3.12776 2.93950 -0.08076 0.07291 3.13780 -2.79414 0.27075 1.42432 -2.60361 -0.58277 -1.98475 0.27050 2.29134 0.12621 -2.94016 -3.13605 0.08077 3.12341 0.10325 0.06990 -2.95026 -0.12912 2.93570 3.13412 -0.08425 -0.05367 2.74293 -3.11781 -0.32122 0.65898 -1.29206 2.60649 -2.13320 2.19894 -0.18569 -1.23401 0.90654 2.95001 1.19551 -2.98696 -0.91938 -1.07838 1.02233 3.08992 -3.06904 -0.96833 1.09926 2.97241 -1.21994 0.90169 -1.03857 1.05227 -3.10929 0.94593 3.03678 -1.12478 1.26077 -0.85130 -2.91160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.002050 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.070113e-08 0.000000 1.399590 0.000000 1.366448 2.283030 0.000000 2.271085 1.478931 2.283872 0.000000 2.137944 2.252115 1.343772 1.395524 0.000000 3.629638 2.673401 3.552601 1.394649 2.371313 0.000000 3.318444 3.508837 2.334289 2.455290 1.377272 2.827057 0.000000 4.458004 3.808542 4.018003 2.398234 2.683952 1.396422 2.405199 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7.163452 7.158106 2.447705 3.419484 1.401971 2.147552 0.000000 1.376710 2.485332 2.350953 3.539707 3.323578 4.820836 4.272107 5.591866 5.405763 5.368390 6.610212 6.246532 2.874626 3.953513 2.443565 3.413515 1.400616 0.000000 3.318485 3.871214 4.484134 5.178606 5.302776 6.290454 6.220487 7.198538 6.608468 7.156880 8.112472 8.005099 3.407821 4.280487 2.146710 2.450582 1.084888 2.154950 0.000000 2.522017 3.812113 2.711460 4.479515 3.787020 5.693554 4.308523 6.136560 6.455167 5.546073 7.163959 6.232416 4.409558 5.469015 3.966132 4.853078 2.733176 1.616502 3.006691 0.000000 3.697176 4.342455 2.597998 3.647233 2.370318 4.220546 1.458619 3.782020 5.281795 2.566073 4.677766 2.884412 5.574414 6.320042 6.054070 7.084706 5.492292 4.267794 6.206497 3.753095 0.000000 4.316506 5.139289 3.012429 4.501747 3.111821 5.190905 2.459111 4.779205 6.270620 3.566265 5.667501 3.810260 6.452665 7.255324 6.899968 7.969263 6.232837 4.878308 6.929055 4.202594 1.480462 0.000000 5.186346 5.842199 3.846553 4.985169 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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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 1.39D+02 7.04D+00. AX will form 48 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 1.59D+01 4.54D-01. 99 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 4.20D-01 1.13D-01. 99 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 4.33D-03 9.00D-03. 99 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 4.73D-05 6.54D-04. 99 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 3.84D-07 4.89D-05. 98 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 2.76D-09 4.05D-06. 51 vectors produced by pass 7 Test12= 3.02D-14 1.00D-09 XBig12= 1.85D-11 2.75D-07. 5 vectors produced by pass 8 Test12= 3.02D-14 1.00D-09 XBig12= 1.23D-13 2.21D-08. 3 vectors produced by pass 9 Test12= 3.02D-14 1.00D-09 XBig12= 7.43D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 751 with 102 vectors. Isotropic polarizability for W= 0.000000 223.48 Bohr**3. 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-0.00024 0.00409 0.01287 -0.00159 -0.00525 0.00133 0.01130 0.03687 0.00345 0.01118 0.06126 -0.00040 -0.00176 0.00527 0.01887 -0.00418 -0.00482 -0.00329 -0.01601 -0.01177 -0.00294 0.00014 0.00044 -0.00029 0.00004 0.00004 0.00079 0.00022 -0.00034 0.00014 0.00012 -0.00059 0.00015 0.00069 -0.00002 -0.00014 0.00030 0.00020 -0.00015 0.00010 0.00012 0.00026 0.00014 0.00009 -0.00036 0.00026 -0.00008 -0.00000 0.00024 -0.00010 0.00006 0.00004 0.00031 0.00049 -0.00015 -0.00013 -0.00038 -0.00008 0.00024 0.00006 -0.00013 -0.00006 -0.00007 -0.00007 0.00001 -0.00010 -0.00069 -0.00017 0.00004 -0.00013 -0.00016 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 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 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 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 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 F 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 33 F 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 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 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|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 F 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|33 F 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 1.10455 0.88442 0.21341 0.22662 0.18669 0.76769 0.49985 0.51290 0.46336 0.42010 0.10778 0.11333 0.33197 -0.08199 0.24450 0.48260 0.08186 0.01296 0.01995 0.01779 0.03240 0.03917 1.10434 0.88477 0.21904 0.23500 0.18642 0.74990 0.51460 0.53170 0.47362 0.41713 0.14413 0.17935 0.36050 -0.94834 -0.18044 0.05752 -0.15699 0.00630 0.01177 0.01029 0.02738 0.01761 1.08449 0.90864 0.27031 0.34686 0.35713 0.99540 0.60593 0.73114 0.74343 0.84407 0.33925 0.49160 0.58464 -0.15167 -0.05082 -0.10471 -0.02909 0.00226 0.00347 0.00290 0.00259 0.00698 1.10438 0.88473 0.22375 0.23225 0.18190 0.75373 0.52288 0.52773 0.46335 0.42735 0.16411 0.17329 0.34958 -0.39577 -0.05798 -0.12466 -0.08754 0.00643 0.01336 0.00989 0.02805 0.01738 1.10445 0.88449 0.20980 0.23578 0.19086 0.76460 0.49345 0.52730 0.47218 0.38105 0.10962 0.10926 0.30708 -0.04208 0.39908 0.48605 0.06919 0.01527 0.02114 0.01855 0.03155 0.03739 1.10441 0.88471 0.22626 0.23281 0.17709 0.75303 0.51917 0.52481 0.44556 0.47422 0.17809 0.24462 0.33525 -0.00603 -0.08421 0.06203 -0.03229 0.00686 0.01028 0.00604 0.01955 0.01582 1.10437 0.88472 0.23810 0.19799 0.20129 0.74724 0.53633 0.47667 0.49123 0.40161 0.19289 0.04467 0.35620 -0.07029 0.23152 0.01396 -0.13579 0.01170 0.01141 0.01396 0.02523 0.02534 1.10442 0.88478 0.22416 0.23057 0.18077 0.75293 0.51317 0.52314 0.45233 0.44887 0.25238 0.18495 0.34961 0.13633 0.02854 0.00130 -0.02159 0.00463 0.00686 0.01069 0.01615 0.01940 0.27103 0.49126 0.02123 -0.03649 0.00447 0.01460 0.00578 1.10439 0.88471 0.21861 0.23318 0.18685 0.75119 0.50195 0.52929 0.46094 0.47190 0.23531 0.18137 0.36338 0.18623 0.10381 -0.11452 0.07170 0.00487 0.00656 0.01301 0.01474 0.01812 0.27196 0.49083 0.01691 -0.04817 0.01000 0.00760 0.00710 0.27108 0.48832 0.03612 -0.02348 0.01144 0.00585 0.00819 1.10442 0.88472 0.22854 0.23143 0.17594 0.75360 0.52290 0.52171 0.44348 0.46958 0.17924 0.24897 0.33954 0.19334 -0.00263 0.13986 -0.01135 0.00669 0.01069 0.00573 0.01943 0.01646 0.27146 0.49309 0.02870 -0.03306 0.00461 0.01433 0.00589 1.10442 0.88477 0.22355 0.23354 0.17886 0.75319 0.51168 0.52691 0.44893 0.44683 0.23353 0.19048 0.35559 0.13274 0.02457 0.00329 -0.01557 0.00434 0.00695 0.01001 0.01572 0.02039 0.27240 0.49323 0.02643 -0.04042 0.00968 0.00788 0.00698 1.10447 0.88472 0.21992 0.23375 0.17747 0.75728 0.50709 0.52997 0.44247 0.46900 0.26879 0.15968 0.34895 -0.08313 0.04314 -0.14345 0.07146 0.00466 0.00707 0.01203 0.01888 0.01699 1.10441 0.88470 0.21882 0.24364 0.17492 0.75349 0.50546 0.55926 0.43995 0.50464 0.19625 0.26367 0.33137 0.01103 -0.04770 0.26968 0.14169 0.00698 0.00946 0.00887 0.01403 0.01599 0.27225 0.48908 0.02453 -0.05359 0.01138 0.00546 0.00751 1.13274 0.85494 0.10658 0.17872 0.14861 0.63079 0.28098 0.37827 0.30426 0.03662 0.10812 0.08776 0.05174 0.00485 -0.01254 0.03358 -0.00591 0.07079 0.05418 0.07563 0.05756 0.03119 1.09549 0.89595 0.29237 0.23831 0.24443 0.85375 0.65562 0.56774 0.57728 0.74108 0.54303 0.34743 0.37299 -0.34274 -0.05235 -0.06209 -0.04647 0.00783 0.00618 0.00936 0.00773 0.00520 1.10438 0.88481 0.22895 0.20952 0.19835 0.74091 0.53816 0.50291 0.48253 0.49970 0.33812 0.27224 0.22480 0.11613 0.01412 -0.00506 -0.02100 0.01124 0.01133 0.01584 0.01349 0.00654 0.27138 0.47759 0.02517 0.00121 0.01286 0.00407 0.00427 0.27128 0.47581 0.01714 -0.00629 0.00591 0.01185 0.00386 0.27123 0.46355 -0.00202 -0.01184 0.00780 0.00507 0.00949 1.10435 0.88488 0.21795 0.22571 0.19489 0.73794 0.51812 0.53339 0.47610 0.50776 0.29438 0.34462 0.20120 0.15391 -0.00738 0.02104 -0.04013 0.01428 0.01107 0.01378 0.01398 0.00622 0.27117 0.47263 0.01717 0.02023 0.00551 0.01191 0.00410 0.27181 0.47382 0.03288 0.00011 0.01315 0.00475 0.00354 0.27131 0.46952 0.01136 -0.00263 0.00462 0.00788 0.00904 0.19027 0.38959 0.13222 0.02513 0.04095 0.00186 0.00393 0.25624 0.60202 0.32858 -0.03834 0.00868 0.00083 0.00185 1.07783 0.91682 0.40888 0.38917 0.38301 1.07218 0.80838 0.78337 0.77604 0.89399 0.63800 0.56017 0.53731 -0.16288 0.01693 0.02562 0.02843 0.00075 0.00042 0.00146 0.00047 0.00031 1.07784 0.91684 0.39310 0.40897 0.37882 1.07338 0.78664 0.81170 0.77060 0.88670 0.58958 0.61431 0.52289 -0.15859 0.01083 0.03538 0.03097 0.00088 0.00115 0.00073 0.00033 0.00035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C O 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 F F -0.681893 1.154412 0.015217 0.581830 -0.826059 -0.098110 -0.000349 -0.304377 0.228122 -0.427592 0.243772 0.202492 -0.482283 0.214966 -0.294723 0.223828 -0.051212 -0.610598 0.243366 0.390529 0.041907 -0.387997 0.203442 0.220446 0.256719 -0.428077 0.197278 0.199933 0.228891 0.216047 -0.159849 -0.156681 -0.153396 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 22 26 32 33 C C O C C C C C C C C C C B N C C F F -0.681893 1.154412 0.015217 0.581830 -0.826059 0.130013 -0.000349 -0.060605 -0.225101 -0.267317 -0.070895 0.192154 -0.610598 0.230681 0.257954 0.292610 0.198024 -0.156681 -0.153396 -0.00000 294.433 -6.547 236.919 1.412 0.928 139.085 264.351 0.551 232.227 0.109 5.008 154.344 -1433.2666 -6.6254 0.0005 0.0008 0.0009 2.1442 15.3102 61.6051 82.7127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1433.2665 61.5976 82.6520 107.9537 128.6526 134.5873 155.9848 173.2098 195.7929 213.4174 261.0253 281.4619 289.3718 291.5987 315.2737 343.8673 385.5312 414.7138 438.0006 459.3795 514.2572 532.0032 560.6739 573.9992 585.8027 600.3856 614.4380 650.4271 684.2308 723.7187 756.2810 764.3876 785.5253 807.9114 823.0386 864.2573 870.3876 897.8599 899.4608 914.2601 931.3700 979.3094 985.8078 996.3181 1002.6413 1057.8256 1067.5871 1073.1274 1087.1970 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8.8599 1.0348 1.0361 1.1033 1.1038 1.1062 1.1050 1.0870 1.0917 1.0877 1.0967 1.0929 1.0962 1.4197 0.0114 0.0173 0.0367 0.0477 0.0514 0.0708 0.0523 0.0431 0.0514 0.1894 0.0589 0.2167 0.1808 0.1953 0.3902 0.5023 0.4036 0.4447 0.5351 1.1253 0.7465 0.9498 0.8403 1.1414 0.8697 1.1117 1.2109 1.6942 1.5079 1.1850 0.7159 0.5540 1.5072 1.0828 1.9379 0.6161 2.8744 2.1185 0.7510 0.7387 1.4652 0.8687 0.7734 0.7917 1.2102 1.5835 1.4155 1.3648 1.1263 2.5516 1.9313 1.0840 1.3184 1.3613 1.8139 3.1434 3.5086 1.7966 2.8907 1.8919 3.3740 4.5597 4.2132 2.6911 1.5249 1.5592 1.8344 2.1957 1.4515 1.4929 1.4194 1.5299 3.0213 2.8492 1.9532 1.7808 11.3706 9.2002 13.2676 15.0303 5.7088 5.7226 6.4401 6.4607 6.5566 6.6088 6.5055 6.5842 6.5663 6.6648 6.6548 6.7130 7648.9541 2.4871 1.1070 6.4737 2.1770 1.2985 5.5940 2.8173 0.8997 2.7171 3.8861 0.4624 3.1090 0.5485 0.7813 1.0011 1.0671 3.5207 4.0611 4.5831 9.4359 10.8073 1.1330 14.8316 6.8566 4.0203 1.3274 7.0976 1.0180 49.4615 17.4099 7.8335 91.9743 5.5809 31.9488 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