Gaussian 16 GINC-IRENE5351 PENASFRA me_Bbenzoxanthene_h2_2 ES64L-G16RevC.02 17-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=(maxstep=5) freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 geom=checkpoint guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.03109999999987 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s9;s37;s4s38;s38;s39;s13;s37;s20;s19;/rC:-2.2909,1.6979,1.2407;-1.0028,1.7616,1.8367;-.0993,2.7654,1.5777;-.4112,3.8078,.6718;-1.684,3.7928,.0466;-2.5512,2.7375,.3873;-.7254,.9766,2.5338;.8714,2.7708,2.0639;-2.0442,4.8059,-.897;-3.8176,2.7289,-.1834;-3.3689,4.6803,-1.5363;-4.1724,3.6148,-1.1228;-3.8976,5.5113,-2.5253;-5.4417,3.3951,-1.6726;-5.1611,5.2953,-3.0708;-5.9511,4.2297,-2.6497;-5.5347,5.9634,-3.8363;-6.931,4.0641,-3.0819;-3.3977,.503,1.457;-6.1559,2.2248,-1.1294;-3.0335,-.4477,2.7334;-3.8056,-1.2128,2.8915;-2.0867,-.9921,2.5924;-2.9421,.1082,3.6771;-3.5009,-.3914,.0741;-2.5616,-.9256,-.1297;-4.2868,-1.1569,.1488;-3.7111,.2029,-.8285;-7.408,2.5967,-.4087;-8.1205,3.0061,-1.1231;-7.8123,1.7023,.0618;-7.1592,3.339,.3465;-6.3779,1.1597,-2.1504;-6.7899,.2849,-1.6504;-7.0705,1.5309,-2.9041;-5.419,.9143,-2.6013;-1.1486,5.8116,-1.1715;.1141,5.8415,-.539;.4767,4.8672,.3527;.8016,6.6466,-.7723;1.4522,4.8938,.8275;-3.3127,6.349,-2.8856;-1.3964,6.5937,-1.8798;-5.5051,1.8343,-.4222;-4.5072,1.0518,1.6506; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_Bbenzoxanthene_h2_2.log nprocshared=128 mem=30GB chk=me_Bbenzoxanthene_h2_2.chk # opt=(maxstep=5) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=5,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,8=5,18=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=2,14=-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=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_Bbenzoxanthene_h2_2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "me_Bbenzoxanthene_h2_2.chk" 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 45 29 33 44 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.4207 1.37 1.6431 1.3752 1.0859 1.4158 1.0857 1.4182 1.4187 1.4077 1.4306 1.3891 1.4763 1.3744 1.3391 1.3971 1.3957 1.4007 1.3931 1.0834 1.3823 1.4747 1.3918 1.0825 1.0837 1.6327 1.6502 1.2528 1.4918 1.4921 1.0374 1.0984 1.1012 1.0991 1.0995 1.0997 1.101 1.0889 1.0885 1.0879 1.0886 1.0889 1.0877 1.4125 1.0839 1.3696 1.0841 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 45 25 45 45 29 33 44 33 44 44 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 113.5528 126.0262 120.3862 123.3225 117.9387 118.7384 120.8821 120.4444 118.6732 118.163 123.7731 118.0639 117.0051 120.6144 122.3765 127.0572 115.1173 117.8243 116.8272 119.0702 124.0935 121.7136 116.9197 126.5896 116.487 124.0463 114.3119 121.6414 121.918 119.4383 118.6435 121.1129 114.759 124.1279 121.0012 119.6193 119.3792 117.8392 121.5241 120.6361 112.0883 109.0258 107.3604 110.6988 109.3777 108.1578 112.7483 112.7377 104.2421 112.5585 106.9226 106.9192 111.1803 112.3115 113.2838 106.1647 106.6876 106.7666 111.4218 111.4077 113.9777 106.5552 105.8713 107.1571 109.0243 108.4059 108.2683 110.4625 110.3999 110.2181 108.4056 108.9601 108.2721 110.5606 110.0473 110.5298 120.5683 120.6291 118.8021 120.8759 119.0923 120.0309 120.7944 118.8426 120.363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 45 45 45 1 1 1 21 21 21 45 45 45 14 14 14 33 33 33 44 44 44 14 14 14 29 29 29 44 44 44 9 9 43 43 37 37 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 45 21 25 45 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 44 29 33 44 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 39 40 4 41 4 41 -0.3429 179.4291 177.5035 -2.7245 1.4279 -178.1719 -176.5531 3.8471 14.5643 -108.3534 134.6989 -167.7243 69.358 -47.5897 -0.5311 179.6723 179.6986 -0.098 0.4307 -179.5533 -179.7691 0.2469 0.5056 -178.7875 -179.5094 1.1974 179.6504 -0.3128 -0.3336 179.7031 -1.5422 178.0479 177.7375 -2.6724 177.6913 -1.2569 -1.563 179.4888 -174.1554 6.2057 2.5126 -176.7565 -178.5975 2.1335 0.4372 -179.8152 -178.4295 1.3181 -5.4456 174.7882 0.8586 -179.3917 -179.7972 -0.0474 179.4555 -0.3749 0.1837 -179.6467 179.6924 -0.4629 -0.0801 179.7646 -0.1972 179.9932 179.6345 -0.175 0.0719 179.8054 -179.7576 -0.0242 116.215 -114.9736 0.6162 -63.9457 64.8657 -179.5445 0.0629 -179.673 179.8729 0.137 177.4599 -63.7411 57.327 -60.5733 58.2257 179.2938 58.5072 177.3061 -61.6257 65.4542 -175.6917 -54.2824 -58.2912 60.5629 -178.0278 -178.106 -59.2518 62.1575 66.3874 -173.3165 -53.7516 -62.5168 57.7793 177.3442 -179.6324 -59.3363 60.2285 172.7845 -66.8386 53.422 -58.3059 62.0711 -177.6683 58.8118 179.1887 -60.5506 0.4261 -179.926 -179.326 0.3218 -0.4766 179.4861 179.8788 -0.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00237 0.00245 0.00341 0.00515 0.00843 0.01098 0.01423 0.01620 0.01687 0.01839 0.01857 0.01887 0.01984 0.02023 0.02049 0.02109 0.02117 0.02169 0.02186 0.02189 0.02192 0.02216 0.02222 0.02248 0.02281 0.02305 0.02362 0.03372 0.03570 0.03874 0.04233 0.04867 0.05067 0.05119 0.05315 0.05433 0.05866 0.05923 0.06033 0.06084 0.06131 0.06166 0.07034 0.12521 0.15041 0.15807 0.15933 0.15956 0.15990 0.15990 0.15995 0.15998 0.16002 0.16006 0.16012 0.16019 0.16020 0.16037 0.16057 0.16106 0.16195 0.16212 0.16459 0.16836 0.17786 0.18439 0.19291 0.20674 0.20914 0.21330 0.21709 0.22016 0.22150 0.22488 0.22574 0.23330 0.23423 0.24131 0.24540 0.24709 0.25112 0.25675 0.30863 0.32204 0.33152 0.33589 0.33624 0.33734 0.33784 0.33827 0.33873 0.34225 0.34570 0.34954 0.34990 0.35001 0.35071 0.35105 0.35234 0.35316 0.35330 0.35374 0.35504 0.35534 0.35592 0.35641 0.35693 0.36164 0.37274 0.38911 0.39865 0.41062 0.41482 0.42352 0.42766 0.43048 0.43169 0.43857 0.45602 0.46190 0.47144 0.48367 0.48535 0.49229 0.50139 0.53230 0.61011 0.79208 -2.36881330e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.69100 2.58434 3.10394 2.60040 2.05240 2.68132 2.05162 2.67368 2.68042 2.65735 2.70191 2.62496 2.79242 2.59733 2.52769 2.63518 2.63702 2.61896 2.63211 2.04802 2.61437 2.78223 2.63290 2.04624 2.04658 3.08107 3.10032 2.41114 2.80882 2.82259 1.98641 2.07547 2.07978 2.07635 2.07754 2.07792 2.07598 2.05748 2.05704 2.05559 2.05793 2.05814 2.05512 2.67050 2.04921 2.59241 2.04870 2.05082 1.97806 2.21560 2.08937 2.15011 2.06171 2.07136 2.11120 2.10030 2.07134 2.05605 2.17345 2.05359 2.04582 2.11371 2.12229 2.21705 2.02677 2.03935 2.02253 2.07377 2.17957 2.05691 2.03041 2.21901 2.02881 2.14687 1.99699 2.13904 2.11799 2.08855 2.07644 2.10437 1.98649 2.19186 2.11652 2.08572 2.08030 2.05494 2.12610 2.10193 1.95372 1.93576 1.85085 1.95060 1.88551 1.88246 1.98720 1.95921 1.84115 1.95827 1.86520 1.83965 1.94407 1.95094 1.97835 1.85363 1.86643 1.86325 1.93913 1.94741 1.98034 1.85939 1.85791 1.87301 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-0.00001 -0.00000 -0.00000 2.69100 2.58435 3.10393 2.60040 2.05240 2.68132 2.05162 2.67368 2.68042 2.65736 2.70191 2.62494 2.79242 2.59733 2.52767 2.63519 2.63702 2.61896 2.63211 2.04802 2.61437 2.78222 2.63290 2.04624 2.04658 3.08106 3.10032 2.41117 2.80884 2.82257 1.98641 2.07546 2.07978 2.07635 2.07755 2.07792 2.07597 2.05748 2.05704 2.05560 2.05793 2.05814 2.05512 2.67050 2.04921 2.59240 2.04870 2.05082 1.97806 2.21559 2.08937 2.15011 2.06171 2.07136 2.11120 2.10030 2.07134 2.05605 2.17346 2.05359 2.04583 2.11371 2.12229 2.21704 2.02678 2.03935 2.02253 2.07377 2.17956 2.05692 2.03041 2.21903 2.02881 2.14688 1.99699 2.13903 2.11800 2.08855 2.07643 2.10438 1.98649 2.19184 2.11651 2.08571 2.08030 2.05494 2.12609 2.10195 1.95374 1.93574 1.85087 1.95060 1.88549 1.88248 1.98716 1.95923 1.84115 1.95828 1.86517 1.83970 1.94407 1.95095 1.97834 1.85363 1.86643 1.86325 1.93910 1.94742 1.98035 1.85938 1.85792 1.87301 1.91378 1.88386 1.89525 1.91945 1.93055 1.92018 1.89226 1.89668 1.88728 1.93674 1.91505 1.93455 2.09980 2.10494 2.07811 2.11304 2.07743 2.09218 2.10689 2.07735 2.09892 0.00559 -3.13171 -3.11620 0.02968 -0.11266 3.03535 3.01071 -0.12446 0.35826 -1.83343 2.41053 -2.76240 1.32910 -0.71013 0.06096 -3.10935 -3.08494 0.02793 -0.02838 3.09819 3.14147 -0.01515 -0.06480 3.02175 3.09077 -0.10587 -3.09368 0.04149 0.03290 -3.11512 0.14519 -3.00287 -2.94107 0.19406 -2.91393 0.10428 0.17019 -3.09479 2.58471 -0.55114 -0.19339 2.83683 3.08004 -0.17293 -0.02802 -3.14137 2.97818 -0.13517 0.55004 -2.56650 -0.16127 2.95326 3.07927 -0.08939 -3.01532 0.10414 0.01499 3.13445 -3.06417 0.10835 0.10235 -3.00832 0.04752 -3.13329 -3.07209 0.03029 -0.03576 3.12784 3.07105 -0.04854 2.42669 -1.60752 0.38715 -0.68217 1.56681 -2.72171 -0.03688 3.08303 -3.13938 -0.01947 3.05650 -1.15609 0.95066 -1.04318 1.02741 3.13417 1.02507 3.09566 -1.08078 1.14486 -3.06610 -0.94774 -1.04858 1.02364 -3.14118 -3.11861 -1.04640 1.07197 1.22364 -2.96874 -0.88759 -1.02583 1.06498 -3.13705 -3.03402 -0.94321 1.13794 3.02525 -1.15120 0.94996 -0.99395 1.11278 -3.06924 1.02970 3.13643 -1.04560 -0.04431 3.13254 3.06947 -0.03687 0.04159 -3.09350 -3.13555 0.01255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000647 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.377397e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 45 29 33 44 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.424 1.3676 1.6425 1.3761 1.0861 1.4189 1.0857 1.4149 1.4184 1.4062 1.4298 1.3891 1.4777 1.3744 1.3376 1.3945 1.3955 1.3859 1.3929 1.0838 1.3835 1.4723 1.3933 1.0828 1.083 1.6304 1.6406 1.2759 1.4864 1.4936 1.0512 1.0983 1.1006 1.0988 1.0994 1.0996 1.0986 1.0888 1.0885 1.0878 1.089 1.0891 1.0875 1.4132 1.0844 1.3718 1.0841 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 45 25 45 45 29 33 44 33 44 44 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 113.3342 126.9444 119.7118 123.192 118.1273 118.6803 120.9629 120.3383 118.6788 117.803 124.5297 117.662 117.217 121.1068 121.5985 127.0275 116.1256 116.846 115.8822 118.8182 124.8799 117.8523 116.3341 127.1401 116.2425 123.0067 114.4189 122.5581 121.352 119.6649 118.9712 120.5717 113.8174 125.5844 121.2674 119.5028 119.1922 117.7395 121.8165 120.4319 111.9399 110.911 106.046 111.761 108.0317 107.8573 113.858 112.2546 105.4904 112.2007 106.8683 105.4044 111.3871 111.7804 113.3509 106.2049 106.9385 106.7561 111.1042 111.5781 113.4651 106.535 106.4502 107.3156 109.6517 107.9371 108.5906 109.9754 110.6127 110.018 108.4182 108.671 108.1332 110.9683 109.7238 110.8421 120.3098 120.6042 119.0665 121.0683 119.0278 119.8732 120.7161 119.0238 120.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 45 45 45 1 1 1 21 21 21 45 45 45 14 14 14 33 33 33 44 44 44 14 14 14 29 29 29 44 44 44 9 9 43 43 37 37 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 3 7 3 7 5 10 5 10 21 25 45 21 25 45 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 44 29 33 44 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 39 40 4 41 4 0.3201 -179.4339 -178.5422 1.7038 -6.4556 173.9128 172.4975 -7.1341 20.5287 -105.0464 138.1157 -158.2685 76.1564 -40.6815 3.4936 -178.1528 -176.7537 1.5999 -1.6264 177.5122 179.9932 -0.8681 -3.7128 173.1324 177.0884 -6.0664 -177.2546 2.3773 1.8852 -178.4829 8.3194 -172.0513 -168.5093 11.1201 -166.9544 5.9755 9.7517 -177.3184 148.0909 -31.5795 -11.0818 162.5349 176.4719 -9.9113 -1.606 -179.9872 170.6361 -7.7451 31.515 -147.0486 -9.2386 169.2096 176.4321 -5.1197 -172.7634 5.9691 0.8584 179.5909 -175.5675 6.2046 5.8617 -172.3662 2.7222 -179.5248 -176.0188 1.7341 -2.0468 179.2151 175.9597 -2.7784 139.049 -92.0937 22.1888 -39.0749 89.7824 -155.9351 -2.1136 176.6428 -179.8734 -1.117 175.1264 -66.2378 54.4703 -59.7668 58.8691 179.5772 58.7344 177.3703 -61.9217 65.6011 -175.6683 -54.296 -60.074 58.6566 -179.9711 -178.679 -59.9485 61.4238 70.1152 -170.0914 -50.8499 -58.7694 61.0239 -179.7345 -173.828 -54.0346 65.2069 173.3325 -65.96 54.4278 -56.949 63.7584 -175.8538 58.9974 179.7048 -59.9073 -2.5387 179.4813 175.8672 -2.1128 2.3832 -177.2441 -179.6537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 45 45 45 1.00e+00 60 F 0.000000 1.420689 0.000000 2.460885 1.375166 0.000000 2.882447 2.427760 1.415753 0.000000 2.486505 2.791860 2.431267 1.418223 0.000000 1.369955 2.334647 2.725663 2.409579 1.407712 0.000000 2.154764 1.085859 2.122759 3.403156 3.877660 3.322883 0.000000 3.439253 2.140732 1.085665 2.158241 3.412329 3.811258 2.447423 0.000000 3.780278 4.222069 3.751043 2.474741 1.430575 2.486954 5.307881 4.626994 0.000000 2.328501 3.597156 4.114380 3.674102 2.395144 1.389099 4.473845 5.199829 2.822781 0.000000 4.215329 5.049265 4.904512 3.792842 2.476329 2.853727 6.105068 5.881143 1.476286 2.416547 0.000000 3.577808 4.715847 4.960196 4.171857 2.755141 2.382937 5.675592 6.025470 2.449227 1.339088 1.397060 0.000000 5.595232 6.439539 6.229074 5.027813 3.803660 4.241508 7.498081 7.163380 2.565932 3.637678 1.395749 2.374704 0.000000 4.614746 5.889632 6.285066 5.565352 4.151378 3.609862 6.766589 7.362483 3.759661 2.302049 2.442693 1.400670 2.754934 0.000000 6.306276 7.339127 7.323289 6.227523 4.905692 5.031212 8.350974 8.314381 3.831449 4.090089 2.438188 2.756193 1.393069 2.375836 0.000000 5.911262 7.120785 7.366034 6.473148 5.066443 4.796875 8.047345 8.419774 4.320634 3.589868 2.847854 2.423552 2.423799 1.382315 1.391751 0.000000 7.381967 8.389097 8.311551 7.156862 5.883551 6.094857 9.411500 9.275920 4.707745 5.172471 3.409815 3.838646 2.145512 3.359542 1.082546 2.141763 0.000000 6.768661 8.039765 8.370770 7.527554 6.114850 5.742671 8.920661 9.435480 5.404118 4.458411 3.931484 3.413213 3.406670 2.156753 2.156018 1.083669 2.475080 0.000000 1.643051 2.731994 4.001549 4.522979 3.968408 2.617924 2.919786 4.872006 5.088018 2.796685 5.139076 4.115603 6.418016 4.726100 6.824673 6.105127 7.899433 6.765083 0.000000 4.564424 5.963830 6.656052 6.225148 4.882540 3.944317 6.668423 7.738098 4.860269 2.572338 3.736601 2.422112 4.224843 1.474671 3.766509 2.524434 4.657271 2.792108 4.154701 0.000000 2.717177 3.131834 4.502092 5.406987 5.198212 3.985216 2.719448 5.104385 6.462105 4.383284 6.681270 5.715860 7.994383 6.322940 8.437886 7.705103 9.514175 8.328551 1.632747 5.640348 0.000000 3.673074 4.220753 5.593598 6.454067 6.135967 4.842423 3.795850 6.199010 7.326664 4.999206 7.384099 6.289259 8.635026 6.688859 8.929860 8.057878 9.987567 8.561294 2.273393 5.788731 1.098411 0.000000 3.017438 3.054280 4.370160 5.434618 5.434940 4.357527 2.394221 4.815518 6.767205 4.954488 7.132109 6.275061 8.471416 6.978117 9.003109 8.347522 10.079520 9.012793 2.289880 6.384308 1.101162 1.758558 0.000000 2.981133 3.143472 4.421489 5.396670 5.323475 4.229488 2.640954 4.922835 6.617941 4.747428 6.947393 6.070326 8.281083 6.758077 8.795737 8.128339 9.872022 8.788917 2.300580 6.157264 1.099117 1.762928 1.766040 0.000000 2.681504 3.739310 4.878183 5.247539 4.561691 3.284826 3.952835 5.751119 5.484259 3.146896 5.322883 4.234766 6.461913 4.599494 6.707131 5.897263 7.733794 6.448082 1.650180 3.916957 2.700667 2.950499 2.950052 3.680212 0.000000 2.972212 3.676585 4.754075 5.260374 4.802517 3.699394 3.752889 5.500951 5.805748 3.864651 5.835787 4.918939 6.996972 5.416976 7.355757 6.664573 8.368801 7.259762 2.292912 4.882991 2.940756 3.279827 2.764022 3.962977 1.099537 0.000000 3.650483 4.706496 5.912793 6.319983 5.593227 4.270319 4.787859 6.760273 6.455870 3.928098 6.144520 4.939566 7.194958 5.037050 7.263710 6.294234 8.254541 6.684928 2.292838 4.069836 2.958692 2.785147 3.292245 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0.48351 0.48975 0.52041 0.36966 0.21485 0.24421 0.11440 0.00438 -0.00359 -0.01094 0.00660 0.01148 0.01899 0.01315 0.00567 0.27032 0.46869 0.00397 -0.00387 0.00567 0.01098 0.00509 0.27120 0.47292 0.00207 -0.00327 0.00818 0.00401 0.00924 0.27004 0.46046 -0.01025 0.01667 0.01319 0.00386 0.00513 1.10438 0.88470 0.22529 0.21597 0.19875 0.75227 0.51505 0.49780 0.47649 0.45857 0.20578 0.27544 0.29714 0.14672 -0.07344 0.07855 0.09378 0.00674 0.01114 0.01099 0.01501 0.01403 1.10440 0.88472 0.21896 0.21574 0.20418 0.75331 0.50743 0.49808 0.48292 0.43663 0.23844 0.27166 0.26737 0.11938 -0.00269 0.03609 0.12161 0.01252 0.01175 0.00815 0.01073 0.01536 1.10442 0.88468 0.21664 0.21610 0.20422 0.75690 0.50256 0.50080 0.48019 0.45882 0.26540 0.21170 0.27864 0.02003 0.06866 -0.00450 0.07541 0.00984 0.01212 0.00994 0.01471 0.01185 0.27243 0.49535 0.02597 -0.05772 0.00880 0.01042 0.00542 0.27184 0.49457 0.04097 -0.01154 0.01225 0.00474 0.00763 0.27156 0.49311 0.03728 0.00677 0.00677 0.01246 0.00578 0.27241 0.49799 0.05479 0.02028 0.00513 0.01051 0.00953 0.24432 0.35606 0.06653 -0.09594 0.01663 0.00867 0.01840 0.25817 0.55888 0.39878 -0.12430 0.00458 0.00276 0.00235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C C C H H H H H H 0.400181 0.013273 -0.401222 0.058905 0.288280 -0.702892 0.206112 0.195676 0.780203 0.008829 0.730123 -0.383887 -0.571273 -0.203033 -0.661654 -0.232335 0.256137 0.205766 -0.281527 0.218703 -0.575418 0.132290 0.121180 0.139636 -0.621335 0.137953 0.120363 0.128321 -0.384134 0.197165 0.231950 0.265493 -0.405111 0.239143 0.235648 0.240909 -0.411144 -0.416746 -0.299130 0.239334 0.179553 0.166254 0.129360 0.385333 -0.101233 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.329901 -0.328231 -0.314505 -0.299902 -0.260391 -0.005652 0.028512 0.031387 0.041747 0.045661 1.253482 1.245940 1.099282 1.136916 1.399812 1.288554 0.251087 1.284293 0.178316 0.790100 9.260830614780D+02 -9.1628 6.1990 -7.5420 13.3890 -38.7421 -111.7482 -140.4277 -39.2125 42.4448 -16.4522 58.2306 -14.7756 -43.4550 -39.2125 42.4448 -16.4522 519.8858 -1060.9449 116.8079 315.7935 -109.1225 -175.4607 426.5727 -389.5907 -47.8514 91.0786 -6642.1455 -9644.0571 -2258.8237 1378.0549 277.0862 2892.5333 499.8061 -902.0632 1157.3656 -2935.4445 -2256.4480 -2002.0593 -114.2099 67.0055 1006.9709 0 -930.1067496 9.75E-9 3.762E-6 43.2930222,-10.9852703,-32.3077519,-29.1535556,31.5566876,-12.2318418 C01 [X(C20H22B1N1O1)] -3.6049128 2.4388867 -2.9672414 0.000000219 0.000000563 0.000003038 -0.000002388 -0.000000463 0.000000119 0.000000349 0.000003386 -0.000001449 0.000001302 -0.000001455 -0.000000207 0.000004566 -0.000000107 0.000001328 -0.000009984 -0.000000938 -0.000007484 -0.000000730 0.000003213 0.000002441 0.000000105 0.000001002 -0.000000190 -0.000002466 -0.000003463 -0.000003964 0.000005813 0.000004969 -0.000001579 0.000002681 0.000004984 -0.000003002 -0.000002171 -0.000012117 0.000003905 0.000004323 -0.000006415 -0.000004005 0.000003515 -0.000002096 0.000004230 -0.000001947 -0.000003042 -0.000003961 0.000000133 0.000001790 -0.000004525 0.000001744 -0.000002898 -0.000005022 0.000001188 -0.000003401 -0.000002773 0.000008486 -0.000001536 0.000005526 0.000004653 -0.000006540 -0.000011831 -0.000002698 0.000002817 0.000003588 -0.000001091 0.000005031 0.000003823 -0.000001875 0.000003709 0.000005341 -0.000000381 0.000006250 0.000001692 -0.000002527 0.000003187 0.000000199 -0.000000018 0.000000742 0.000008509 -0.000001255 -0.000000417 0.000004324 -0.000003066 -0.000000140 0.000004819 -0.000005785 0.000001956 0.000003919 0.000001655 0.000001994 0.000000456 0.000000504 0.000002113 0.000000778 0.000001669 0.000002673 -0.000000636 -0.000000190 0.000003077 0.000008402 -0.000002379 -0.000000433 0.000002606 -0.000001462 -0.000003436 -0.000000113 -0.000000750 -0.000001534 0.000001108 0.000002410 -0.000000556 -0.000004375 0.000000957 -0.000003608 -0.000003016 0.000000302 0.000001206 -0.000004982 0.000001753 -0.000002557 -0.000005330 0.000001048 -0.000000768 -0.000002917 0.000001479 -0.000002322 -0.000004771 0.000001161 -0.000003399 -0.000005285 -0.000001567 0.000003870 0.000007665 -0.000007284 0.000005107 0.000003601 281.03109999999987 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s9;s37;s4s38;s38;s39;s13;s37;s20;s19;/rC:-2.2976,1.648,1.0137;-1.1061,1.7912,1.7802;-.1695,2.7705,1.5409;-.3816,3.7549,.5413;-1.5697,3.6742,-.2227;-2.4135,2.5746,.0145;-.9305,1.0886,2.5896;.7376,2.8187,2.1355;-1.9259,4.7065,-1.1457;-3.487,2.4093,-.8515;-3.3117,4.6646,-1.657;-4.0387,3.5075,-1.3795;-4.0122,5.6995,-2.2778;-5.4036,3.4132,-1.6008;-5.3662,5.578,-2.5814;-6.0876,4.4401,-2.2265;-5.8786,6.397,-3.0705;-7.1515,4.3823,-2.4207;-3.4887,.5395,1.2381;-6.0065,2.1757,-1.0785;-3.4703,-.0774,2.7472;-4.3207,-.752,2.9145;-2.5641,-.6734,2.9337;-3.5115,.6904,3.5321;-3.4147,-.6384,.0985;-2.4938,-1.2302,.2002;-4.2524,-1.3445,.1918;-3.4249,-.2531,-.9302;-7.3265,2.3788,-.4262;-8.0725,2.6278,-1.1791;-7.599,1.4517,.075;-7.2338,3.1821,.3014;-6.0442,1.0889,-2.1025;-6.3882,.1746,-1.6213;-6.7209,1.3868,-2.9023;-5.0352,.9465,-2.4823;-1.0338,5.7265,-1.3754;.1973,5.7669,-.6827;.5071,4.8255,.2658;.8891,6.5764,-.8863;1.4367,4.8944,.8215;-3.5027,6.6267,-2.5128;-1.2742,6.5244,-2.0694;-5.3474,1.8349,-.3339;-4.5886,1.167,1.0813; Gaussian 16 GINC-IRENE5351 PENASFRA me_Bbenzoxanthene_h2_2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 281.03109999999987 AuxInfo=1/0/N:21,25,29,33,38,15,39,37,13,16,3,2,4,9,11,1,14,5,12,6,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4,22.4/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3C3C3HHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s9;s37;s4s38;s38;s39;s13;s37;s20;s19;/rC:-2.2976,1.648,1.0137;-1.1061,1.7912,1.7802;-.1695,2.7705,1.5409;-.3816,3.7549,.5413;-1.5697,3.6742,-.2227;-2.4135,2.5746,.0145;-.9305,1.0886,2.5896;.7376,2.8187,2.1355;-1.9259,4.7065,-1.1457;-3.487,2.4093,-.8515;-3.3117,4.6646,-1.6569;-4.0387,3.5075,-1.3795;-4.0122,5.6995,-2.2778;-5.4036,3.4132,-1.6008;-5.3662,5.578,-2.5814;-6.0876,4.4401,-2.2265;-5.8786,6.397,-3.0705;-7.1515,4.3823,-2.4207;-3.4887,.5395,1.2381;-6.0065,2.1757,-1.0785;-3.4703,-.0774,2.7472;-4.3207,-.752,2.9145;-2.5641,-.6734,2.9337;-3.5115,.6904,3.5321;-3.4147,-.6384,.0985;-2.4938,-1.2302,.2002;-4.2524,-1.3445,.1918;-3.4249,-.2531,-.9302;-7.3265,2.3788,-.4262;-8.0725,2.6278,-1.1791;-7.599,1.4517,.075;-7.2338,3.1821,.3014;-6.0442,1.0889,-2.1025;-6.3882,.1746,-1.6213;-6.7209,1.3868,-2.9023;-5.0352,.9465,-2.4823;-1.0338,5.7265,-1.3754;.1973,5.7669,-.6827;.5071,4.8255,.2658;.8891,6.5764,-.8863;1.4367,4.8944,.8215;-3.5027,6.6267,-2.5128;-1.2742,6.5244,-2.0694;-5.3475,1.8349,-.3339;-4.5886,1.167,1.0813; me_Bbenzoxanthene_h2_2 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 45 29 33 44 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.424 1.3676 1.6425 1.3761 1.0861 1.4189 1.0857 1.4149 1.4184 1.4062 1.4298 1.3891 1.4777 1.3744 1.3376 1.3945 1.3955 1.3859 1.3929 1.0838 1.3835 1.4723 1.3933 1.0828 1.083 1.6304 1.6406 1.2759 1.4864 1.4936 1.0512 1.0983 1.1006 1.0988 1.0994 1.0996 1.0986 1.0888 1.0885 1.0878 1.089 1.0891 1.0875 1.4132 1.0844 1.3718 1.0841 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 45 25 45 45 29 33 44 33 44 44 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 113.3342 126.9444 119.7118 123.192 118.1273 118.6803 120.9629 120.3383 118.6788 117.803 124.5297 117.662 117.217 121.1068 121.5985 127.0275 116.1256 116.846 115.8822 118.8182 124.8799 117.8523 116.3341 127.1401 116.2425 123.0067 114.4189 122.5581 121.352 119.6649 118.9712 120.5717 113.8174 125.5844 121.2674 119.5028 119.1922 117.7395 121.8165 120.4319 111.9399 110.911 106.046 111.761 108.0317 107.8573 113.858 112.2546 105.4904 112.2007 106.8683 105.4044 111.3871 111.7804 113.3509 106.2049 106.9385 106.7561 111.1042 111.5781 113.4651 106.535 106.4502 107.3156 109.6517 107.9371 108.5906 109.9754 110.6127 110.018 108.4182 108.671 108.1332 110.9683 109.7238 110.8421 120.3098 120.6042 119.0665 121.0683 119.0278 119.8732 120.7161 119.0238 120.2591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 45 45 45 1 1 1 21 21 21 45 45 45 14 14 14 33 33 33 44 44 44 14 14 14 29 29 29 44 44 44 9 9 43 43 37 37 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 3 7 3 7 5 10 5 10 21 25 45 21 25 45 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 44 29 33 44 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 39 40 4 41 4 41 0.3201 -179.4339 -178.5422 1.7038 -6.4556 173.9128 172.4975 -7.1341 20.5287 -105.0464 138.1157 -158.2685 76.1564 -40.6815 3.4936 -178.1528 -176.7537 1.5999 -1.6264 177.5122 179.9932 -0.8681 -3.7128 173.1324 177.0884 -6.0664 -177.2546 2.3773 1.8852 -178.4829 8.3194 -172.0513 -168.5093 11.1201 -166.9544 5.9755 9.7517 -177.3184 148.0909 -31.5795 -11.0818 162.5349 176.4719 -9.9113 -1.606 -179.9872 170.6361 -7.7451 31.515 -147.0486 -9.2386 169.2096 176.4321 -5.1197 -172.7634 5.9691 0.8584 179.5909 -175.5675 6.2046 5.8617 -172.3662 2.7222 -179.5248 -176.0188 1.7341 -2.0468 179.2151 175.9597 -2.7784 139.049 -92.0937 22.1888 -39.0749 89.7824 -155.9351 -2.1136 176.6428 -179.8734 -1.117 175.1264 -66.2378 54.4703 -59.7668 58.8691 179.5772 58.7344 177.3703 -61.9217 65.6011 -175.6683 -54.296 -60.074 58.6566 -179.9711 -178.679 -59.9485 61.4238 70.1152 -170.0914 -50.8499 -58.7694 61.0239 -179.7345 -173.828 -54.0346 65.2069 173.3325 -65.96 54.4278 -56.949 63.7584 -175.8538 58.9974 179.7048 -59.9073 -2.5387 179.4813 175.8672 -2.1128 2.3832 -177.2441 -179.6537 0.719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00196 0.00255 0.00272 0.00400 0.00513 0.00894 0.01166 0.01307 0.01457 0.01579 0.01765 0.01804 0.01820 0.01896 0.01936 0.02020 0.02112 0.02133 0.02249 0.02304 0.02419 0.02475 0.02501 0.02596 0.02686 0.02796 0.02856 0.02928 0.03442 0.03652 0.03722 0.03842 0.03933 0.04004 0.04042 0.04238 0.04512 0.04700 0.04748 0.04793 0.04879 0.05682 0.06766 0.09719 0.09961 0.10013 0.10240 0.10904 0.11094 0.11267 0.11365 0.11530 0.11846 0.12120 0.12297 0.12347 0.12496 0.13193 0.13599 0.13831 0.14015 0.14665 0.14824 0.16439 0.16630 0.17038 0.17574 0.18171 0.18315 0.18658 0.18896 0.19172 0.19330 0.19433 0.19619 0.20125 0.20193 0.20587 0.20865 0.21349 0.21597 0.22571 0.22865 0.25230 0.26798 0.28775 0.29684 0.30367 0.32185 0.32309 0.32355 0.32414 0.32465 0.32579 0.32842 0.33221 0.33296 0.34248 0.35048 0.35137 0.35252 0.35323 0.35524 0.35681 0.35712 0.35743 0.35853 0.36024 0.36132 0.36227 0.36367 0.36594 0.36667 0.36996 0.37828 0.39348 0.40857 0.42090 0.44058 0.44819 0.45782 0.47222 0.49234 0.49455 0.50837 0.51265 0.57019 0.65035 Angle between quadratic step and forces= 71.90 degrees. 1 2 0.00025022 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.69100 2.58434 3.10394 2.60040 2.05240 2.68132 2.05162 2.67368 2.68042 2.65735 2.70191 2.62496 2.79242 2.59733 2.52769 2.63518 2.63702 2.61896 2.63211 2.04802 2.61437 2.78223 2.63290 2.04624 2.04658 3.08107 3.10032 2.41114 2.80882 2.82259 1.98641 2.07547 2.07978 2.07635 2.07754 2.07792 2.07598 2.05748 2.05704 2.05559 2.05793 2.05814 2.05512 2.67050 2.04921 2.59241 2.04870 2.05082 1.97806 2.21560 2.08937 2.15011 2.06171 2.07136 2.11120 2.10030 2.07134 2.05605 2.17345 2.05359 2.04582 2.11371 2.12229 2.21705 2.02677 2.03935 2.02253 2.07377 2.17957 2.05691 2.03041 2.21901 2.02881 2.14687 1.99699 2.13904 2.11799 2.08855 2.07644 2.10437 1.98649 2.19186 2.11652 2.08572 2.08030 2.05494 2.12610 2.10193 1.95372 1.93576 1.85085 1.95060 1.88551 1.88246 1.98720 1.95921 1.84115 1.95827 1.86520 1.83965 1.94407 1.95094 1.97835 1.85363 1.86643 1.86325 1.93913 1.94741 1.98034 1.85939 1.85791 1.87301 1.91378 1.88386 1.89526 1.91943 1.93056 1.92018 1.89225 1.89667 1.88728 1.93676 1.91504 1.93456 2.09980 2.10494 2.07810 2.11304 2.07743 2.09218 2.10689 2.07736 2.09892 0.00559 -3.13171 -3.11615 0.02974 -0.11267 3.03535 3.01065 -0.12451 0.35829 -1.83340 2.41057 -2.76231 1.32918 -0.71003 0.06098 -3.10935 -3.08493 0.02792 -0.02839 3.09817 3.14147 -0.01515 -0.06480 3.02173 3.09078 -0.10588 -3.09368 0.04149 0.03290 -3.11512 0.14520 -3.00286 -2.94104 0.19408 -2.91390 0.10429 0.17020 -3.09479 2.58467 -0.55117 -0.19341 2.83677 3.08002 -0.17299 -0.02803 -3.14137 2.97816 -0.13518 0.55004 -2.56648 -0.16124 2.95326 3.07932 -0.08936 -3.01529 0.10418 0.01498 3.13445 -3.06423 0.10829 0.10231 -3.00836 0.04751 -3.13330 -3.07211 0.03027 -0.03572 3.12789 3.07108 -0.04849 2.42686 -1.60734 0.38727 -0.68199 1.56700 -2.72158 -0.03689 3.08300 -3.13938 -0.01950 3.05653 -1.15607 0.95069 -1.04313 1.02746 3.13421 1.02511 3.09570 -1.08074 1.14496 -3.06599 -0.94764 -1.04849 1.02375 -3.14109 -3.11854 -1.04630 1.07205 1.22374 -2.96866 -0.88750 -1.02572 1.06507 -3.13696 -3.03387 -0.94308 1.13808 3.02522 -1.15122 0.94994 -0.99395 1.11279 -3.06923 1.02970 3.13644 -1.04558 -0.04431 3.13254 3.06946 -0.03688 0.04159 -3.09349 -3.13555 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0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00007 0.00008 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00006 0.00004 0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00000 0.00000 0.00003 0.00003 -0.00010 -0.00012 -0.00013 -0.00014 -0.00016 -0.00017 -0.00000 0.00000 0.00001 0.00001 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 0.00002 -0.00001 0.00002 -0.00000 -0.00006 -0.00006 0.00003 0.00004 0.00005 0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00010 0.00009 -0.00008 -0.00007 -0.00010 -0.00008 -0.00001 -0.00001 0.00000 -0.00000 0.00013 0.00011 0.00012 0.00010 0.00004 0.00004 0.00004 0.00004 -0.00007 -0.00010 -0.00005 -0.00007 -0.00031 -0.00031 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0.00010 0.00009 -0.00008 -0.00007 -0.00010 -0.00008 -0.00001 -0.00001 0.00000 -0.00000 0.00013 0.00011 0.00012 0.00010 0.00004 0.00004 0.00004 0.00004 -0.00007 -0.00010 -0.00005 -0.00007 -0.00031 -0.00031 -0.00020 -0.00034 -0.00034 -0.00023 -0.00000 0.00002 0.00000 0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00013 -0.00015 -0.00012 -0.00016 -0.00018 -0.00015 -0.00013 -0.00015 -0.00012 -0.00017 -0.00014 -0.00015 -0.00017 -0.00015 -0.00015 -0.00023 -0.00021 -0.00021 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.69099 2.58435 3.10393 2.60040 2.05240 2.68132 2.05162 2.67368 2.68043 2.65736 2.70192 2.62494 2.79242 2.59733 2.52768 2.63520 2.63701 2.61894 2.63212 2.04802 2.61438 2.78222 2.63289 2.04624 2.04658 3.08105 3.10032 2.41120 2.80885 2.82255 1.98642 2.07546 2.07978 2.07635 2.07755 2.07792 2.07597 2.05748 2.05704 2.05559 2.05793 2.05814 2.05512 2.67050 2.04921 2.59240 2.04870 2.05083 1.97806 2.21560 2.08936 2.15011 2.06171 2.07136 2.11120 2.10029 2.07134 2.05605 2.17346 2.05358 2.04583 2.11372 2.12228 2.21704 2.02678 2.03935 2.02253 2.07377 2.17956 2.05690 2.03040 2.21902 2.02881 2.14686 1.99701 2.13903 2.11800 2.08855 2.07643 2.10438 1.98651 2.19183 2.11651 2.08572 2.08031 2.05494 2.12607 2.10196 1.95375 1.93573 1.85086 1.95062 1.88547 1.88248 1.98714 1.95924 1.84116 1.95829 1.86513 1.83973 1.94406 1.95096 1.97832 1.85363 1.86644 1.86325 1.93907 1.94744 1.98034 1.85938 1.85793 1.87301 1.91378 1.88385 1.89524 1.91946 1.93056 1.92019 1.89227 1.89667 1.88729 1.93673 1.91506 1.93454 2.09980 2.10494 2.07811 2.11304 2.07743 2.09218 2.10690 2.07735 2.09892 0.00559 -3.13172 -3.11618 0.02970 -0.11267 3.03535 3.01068 -0.12448 0.35819 -1.83353 2.41044 -2.76244 1.32902 -0.71019 0.06097 -3.10935 -3.08493 0.02794 -0.02838 3.09817 3.14147 -0.01516 -0.06480 3.02173 3.09078 -0.10588 -3.09367 0.04150 0.03291 -3.11511 0.14521 -3.00286 -2.94104 0.19408 -2.91389 0.10429 0.17022 -3.09480 2.58461 -0.55122 -0.19339 2.83681 3.08006 -0.17292 -0.02802 -3.14136 2.97815 -0.13519 0.55014 -2.56640 -0.16133 2.95320 3.07922 -0.08944 -3.01530 0.10417 0.01499 3.13445 -3.06410 0.10840 0.10243 -3.00826 0.04755 -3.13326 -3.07207 0.03031 -0.03580 3.12779 3.07103 -0.04857 2.42655 -1.60765 0.38706 -0.68232 1.56666 -2.72181 -0.03689 3.08302 -3.13938 -0.01947 3.05648 -1.15610 0.95065 -1.04318 1.02742 3.13418 1.02507 3.09567 -1.08077 1.14483 -3.06614 -0.94776 -1.04865 1.02357 -3.14124 -3.11867 -1.04645 1.07193 1.22358 -2.96880 -0.88765 -1.02589 1.06492 -3.13711 -3.03410 -0.94329 1.13786 3.02526 -1.15120 0.94995 -0.99394 1.11278 -3.06926 1.02967 3.13639 -1.04564 -0.04431 3.13254 3.06946 -0.03688 0.04159 -3.09350 -3.13555 0.01255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001126 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.350379e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 38 38 39 2 6 19 3 7 4 8 5 39 6 9 10 11 37 12 12 13 14 15 42 16 20 16 17 18 21 25 45 29 33 44 22 23 24 26 27 28 30 31 32 34 35 36 38 43 39 40 41 1.424 1.3676 1.6425 1.3761 1.0861 1.4189 1.0857 1.4149 1.4184 1.4062 1.4298 1.3891 1.4777 1.3744 1.3376 1.3945 1.3955 1.3859 1.3929 1.0838 1.3835 1.4723 1.3933 1.0828 1.083 1.6304 1.6406 1.2759 1.4864 1.4936 1.0512 1.0983 1.1006 1.0988 1.0994 1.0996 1.0986 1.0888 1.0885 1.0878 1.089 1.0891 1.0875 1.4132 1.0844 1.3718 1.0841 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 9 9 38 37 37 39 4 4 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 38 38 38 39 39 39 6 19 19 3 7 7 4 8 8 5 39 39 6 9 9 5 10 10 11 37 37 12 12 13 13 11 14 14 15 42 42 16 20 20 16 17 17 15 18 18 21 25 45 25 45 45 29 33 44 33 44 44 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 43 43 39 40 40 38 41 41 113.3342 126.9444 119.7118 123.192 118.1273 118.6803 120.9629 120.3383 118.6788 117.803 124.5297 117.662 117.217 121.1068 121.5985 127.0275 116.1256 116.846 115.8822 118.8182 124.8799 117.8523 116.3341 127.1401 116.2425 123.0067 114.4189 122.5581 121.352 119.6649 118.9712 120.5717 113.8174 125.5844 121.2674 119.5028 119.1922 117.7395 121.8165 120.4319 111.9399 110.911 106.046 111.761 108.0317 107.8573 113.858 112.2546 105.4904 112.2007 106.8683 105.4044 111.3871 111.7804 113.3509 106.2049 106.9385 106.7561 111.1042 111.5781 113.4651 106.535 106.4502 107.3156 109.6517 107.9371 108.5906 109.9754 110.6127 110.018 108.4182 108.671 108.1332 110.9683 109.7238 110.8421 120.3098 120.6042 119.0665 121.0683 119.0278 119.8732 120.7161 119.0238 120.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 39 39 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 37 37 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 42 42 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 45 45 45 1 1 1 21 21 21 45 45 45 14 14 14 33 33 33 44 44 44 14 14 14 29 29 29 44 44 44 9 9 43 43 37 37 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 38 38 38 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 6 6 6 6 9 9 9 9 10 10 11 11 11 11 37 37 37 37 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 3 7 3 7 5 10 5 10 21 25 45 21 25 45 4 8 4 8 5 39 5 39 6 9 6 9 38 41 38 41 1 10 1 10 11 37 11 37 12 12 12 13 12 13 38 43 38 43 11 14 10 14 10 14 15 42 15 42 16 20 16 20 16 17 16 17 15 18 15 18 29 33 44 29 33 44 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 39 40 4 41 4 0.3201 -179.4339 -178.5422 1.7038 -6.4556 173.9128 172.4975 -7.1341 20.5287 -105.0464 138.1157 -158.2685 76.1564 -40.6815 3.4936 -178.1528 -176.7537 1.5999 -1.6264 177.5122 179.9932 -0.8681 -3.7128 173.1324 177.0884 -6.0664 -177.2546 2.3773 1.8852 -178.4829 8.3194 -172.0513 -168.5093 11.1201 -166.9544 5.9755 9.7517 -177.3184 148.0909 -31.5795 -11.0818 162.5349 176.4719 -9.9113 -1.606 -179.9872 170.6361 -7.7451 31.515 -147.0486 -9.2386 169.2096 176.4321 -5.1197 -172.7634 5.9691 0.8584 179.5909 -175.5675 6.2046 5.8617 -172.3662 2.7222 -179.5248 -176.0188 1.7341 -2.0468 179.2151 175.9597 -2.7784 139.049 -92.0937 22.1888 -39.0749 89.7824 -155.9351 -2.1136 176.6428 -179.8734 -1.117 175.1264 -66.2378 54.4703 -59.7668 58.8691 179.5772 58.7344 177.3703 -61.9217 65.6011 -175.6683 -54.296 -60.074 58.6566 -179.9711 -178.679 -59.9485 61.4238 70.1152 -170.0914 -50.8499 -58.7694 61.0239 -179.7345 -173.828 -54.0346 65.2069 173.3325 -65.96 54.4278 -56.949 63.7584 -175.8538 58.9974 179.7048 -59.9073 -2.5387 179.4813 175.8672 -2.1128 2.3832 -177.2441 -179.6537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.424017 0.000000 2.463106 1.376072 0.000000 2.886683 2.432261 1.418895 0.000000 2.482715 2.787925 2.426483 1.414851 0.000000 1.367576 2.332560 2.721033 2.408142 1.406211 0.000000 2.160008 1.086083 2.123127 3.406743 3.873401 3.322460 0.000000 3.441194 2.140437 1.085671 2.161127 3.408341 3.806296 2.445879 0.000000 3.762309 4.210936 3.748467 2.477163 1.429789 2.475616 5.294563 4.628616 0.000000 2.339396 3.602274 4.106055 3.659712 2.381421 1.389070 4.485627 5.190062 2.792913 0.000000 4.154542 4.993538 4.867000 3.774301 2.464225 2.822882 6.040807 5.846953 1.477687 2.401225 0.000000 3.495148 4.640010 4.903374 4.138256 2.731661 2.335550 5.591582 5.970177 2.440557 1.337598 1.394479 0.000000 5.494384 6.339449 6.158669 4.991082 3.780391 4.192357 7.379016 7.094913 2.573096 3.624322 1.395452 2.369118 0.000000 4.426949 5.703531 6.138340 5.470423 4.082375 3.500411 6.555258 7.213010 3.738193 2.289670 2.438310 1.385895 2.760711 0.000000 6.146954 7.177187 7.202886 6.158019 4.858086 4.947469 8.159009 8.192627 3.828380 4.069970 2.431022 2.737489 1.392852 2.376875 0.000000 5.714712 6.919945 7.211458 6.378755 5.001291 4.690525 7.811718 8.260707 4.307997 3.574631 2.842615 2.405216 2.428112 1.383466 1.393270 0.000000 7.214987 8.217025 8.186016 7.088223 5.838648 6.011213 9.203229 9.147709 4.710274 5.152223 3.404155 3.820198 2.144302 3.359889 1.082824 2.141351 0.000000 6.544537 7.804373 8.187848 7.416086 6.040580 5.625517 8.640162 9.243464 5.388639 4.447907 3.925174 3.396867 3.407343 2.160250 2.154686 1.083003 2.470059 0.000000 1.642532 2.745431 4.010770 4.525277 3.955116 2.606697 2.944915 4.884896 5.048603 2.804014 5.042731 3.995375 6.265886 4.470314 6.595428 5.828546 7.654098 6.447457 0.000000 4.290799 5.686262 6.425387 6.062725 4.760546 3.776657 6.356264 7.498403 4.802140 2.540473 3.713671 2.395056 4.222876 1.472291 3.774195 2.540104 4.669460 2.825235 3.792438 0.000000 2.712456 3.164788 4.523357 5.393708 5.148507 3.951904 2.799068 5.144727 6.358076 4.374301 6.473672 5.495815 7.675762 5.901402 7.998240 7.210797 9.031220 7.755484 1.630430 5.113170 0.000000 3.669630 4.252966 5.614887 6.438957 6.082878 4.807675 3.871236 6.240457 7.212159 4.987165 7.159348 6.054850 8.287199 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5.954871 2.140701 4.828346 2.789244 4.149688 2.867157 5.191395 4.231051 5.247585 4.713665 6.265263 7.187614 6.502837 8.461999 9.330898 8.860175 8.391496 7.783739 8.171416 8.712182 7.201156 7.517692 7.886252 8.386449 7.232433 7.231723 8.165380 7.533541 6.739960 1.084394 2.159154 3.392998 2.466295 4.285242 2.274502 0.000000 3.339475 4.739215 5.585834 5.395540 4.203195 3.045748 5.349106 6.640316 4.540068 2.014781 3.728595 2.367216 4.527380 2.024660 4.366096 3.304099 5.346409 3.754862 2.757501 1.051163 4.083309 4.277637 4.971467 4.430145 3.168519 4.221767 3.403537 2.900236 2.054499 2.961278 2.320196 2.403507 2.042069 2.344641 2.946817 2.345756 5.902315 6.806353 6.601427 7.853769 7.531298 5.577864 6.449373 0.000000 2.341890 3.606327 4.723433 4.968634 4.135249 2.801875 3.957585 5.675201 4.957571 2.548089 4.621920 3.440336 5.670969 3.592115 5.785956 4.888966 6.801069 5.401032 1.275920 2.773586 2.360966 2.667371 3.304076 2.719089 2.367154 3.303219 2.685540 2.723439 3.352196 4.402419 3.186884 3.415559 3.501696 3.395272 4.523718 3.598313 6.281839 6.868439 6.325773 7.945942 7.089803 6.626129 7.043678 1.739179 0.000000 0.3325884 0.2728297 0.1608882 1 -930.106749638 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 1.72D+02 5.90D+00. AX will form 44 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 1.60D+01 4.03D-01. 135 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 4.62D-01 1.30D-01. 135 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 6.09D-03 7.96D-03. 135 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 5.61D-05 5.94D-04. 135 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 4.30D-07 4.53D-05. 134 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 2.94D-09 4.53D-06. 64 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.84D-11 2.70D-07. 3 vectors produced by pass 8 Test12= 4.61D-14 1.00D-09 XBig12= 1.14D-13 2.03D-08. 3 vectors produced by pass 9 Test12= 4.61D-14 1.00D-09 XBig12= 7.25D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1014 with 138 vectors. Isotropic polarizability for W= 0.000000 318.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 77 78 79 80 81 82 83 84 85 86 O O O O O V V V V V -0.329901 -0.328231 -0.314505 -0.299902 -0.260391 -0.005652 0.028512 0.031387 0.041747 0.045661 1.253483 1.245940 1.099282 1.136916 1.399812 1.288554 0.251087 1.284294 0.178316 0.790101 9.260830610929D+02 PT151738.500S 2023-01-17T15:43:02.000 -10.35740 -10.33126 -10.32928 -10.32713 -10.31810 -10.31516 -10.31212 -10.29787 -10.29408 -10.29385 -10.29047 -10.28933 -10.27379 -10.27212 -10.24670 -10.20401 -10.19882 -6.74634 -1.22166 -1.14386 -0.99842 -0.98258 -0.92685 -0.90915 -0.88710 -0.87385 -0.86425 -0.84010 -0.81703 -0.80611 -0.76048 -0.75192 -0.74554 -0.71944 -0.71359 -0.71027 -0.67710 -0.66963 -0.65952 -0.62797 -0.61972 -0.60571 -0.59122 -0.58576 -0.57403 -0.56716 -0.55692 -0.54397 -0.53471 -0.52850 -0.52299 -0.51654 -0.51472 -0.51203 -0.49685 -0.49203 -0.48227 -0.47890 -0.47676 -0.46176 -0.45802 -0.44792 -0.44226 -0.42072 -0.42009 -0.41476 -0.40910 -0.40619 -0.38548 -0.34806 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1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 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|38 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|39 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|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10456 0.88459 0.21706 0.21279 0.19488 0.76359 0.51287 0.49956 0.46075 0.49179 0.19060 0.27381 0.22537 -0.04136 -0.24320 -0.00406 -0.20218 0.01133 0.01098 0.01293 0.01443 0.00874 1.10447 0.88467 0.22028 0.20845 0.20346 0.75734 0.50553 0.48632 0.48275 0.47459 0.20574 0.26595 0.32331 -0.13164 -0.07878 -0.00837 0.02237 0.00925 0.01134 0.01194 0.01413 0.01362 1.10439 0.88471 0.22091 0.21521 0.20313 0.75145 0.50504 0.49985 0.48438 0.45437 0.26556 0.22568 0.26684 0.22054 0.06842 -0.05667 0.03026 0.00835 0.01226 0.01115 0.01539 0.01000 1.10439 0.88483 0.21686 0.21529 0.20498 0.75936 0.51085 0.50766 0.49485 0.35560 0.24135 0.23084 0.25064 -0.11665 -0.02785 0.04333 -0.00965 0.01410 0.01464 0.01275 0.01704 0.01589 1.10433 0.88478 0.22189 0.21828 0.20333 0.75628 0.51694 0.51306 0.49255 0.37036 0.26091 0.16819 0.29298 -0.23261 -0.00085 -0.03093 -0.09888 0.01229 0.01287 0.01209 0.01675 0.01710 1.10454 0.88450 0.18223 0.23764 0.20504 0.75920 0.45382 0.53458 0.48421 0.44320 0.16600 0.25770 0.16204 0.13587 0.15275 0.35223 0.07243 0.02421 0.03064 0.01703 0.02340 0.01964 0.27328 0.48837 0.04881 -0.04092 0.00456 0.00930 0.01049 0.27210 0.49706 0.04805 -0.03772 0.01168 0.00491 0.00824 1.10438 0.88484 0.21665 0.22321 0.19598 0.75416 0.51244 0.51710 0.48340 0.38573 0.15845 0.25095 0.31067 -0.48739 -0.20643 -0.17478 0.01729 0.01071 0.01351 0.01186 0.02109 0.01597 1.08446 0.90861 0.32540 0.32056 0.33229 0.98548 0.69493 0.68637 0.70473 0.86872 0.48551 0.46568 0.52672 -0.10357 -0.10788 -0.13654 -0.06666 0.00249 0.00257 0.00358 0.00412 0.00358 1.10437 0.88480 0.22401 0.22783 0.18701 0.75689 0.52672 0.52361 0.46989 0.36565 0.19979 0.17151 0.33666 -0.57813 -0.10186 -0.16470 0.06377 0.00833 0.01401 0.00981 0.01892 0.02100 1.10448 0.88457 0.23545 0.21218 0.18372 0.76237 0.52713 0.49310 0.46314 0.39612 0.16847 0.01805 0.31411 0.09522 0.28803 0.21999 -0.10708 0.01392 0.01722 0.02321 0.03597 0.03452 1.10442 0.88467 0.23233 0.22391 0.18056 0.75628 0.52456 0.51288 0.44928 0.44908 0.18743 0.24114 0.31846 0.23596 0.00988 0.09487 0.10743 0.00704 0.01082 0.00637 0.01515 0.01877 1.10436 0.88466 0.23256 0.19889 0.20793 0.74680 0.52300 0.47930 0.50756 0.41152 0.17934 0.12810 0.30444 0.19114 0.03329 -0.02053 0.00803 0.00932 0.01412 0.01317 0.02484 0.02120 1.10439 0.88475 0.23209 0.22181 0.18509 0.75213 0.52417 0.50994 0.45979 0.44278 0.18990 0.24569 0.34765 0.34777 0.07851 0.04513 0.03213 0.00471 0.01106 0.00784 0.01582 0.01852 1.10438 0.88467 0.23200 0.22458 0.18464 0.75218 0.52195 0.51505 0.45681 0.47087 0.24956 0.19572 0.31974 0.03956 0.09088 -0.02776 -0.04072 0.00850 0.00621 0.01084 0.01858 0.01411 0.27169 0.49103 0.01262 -0.05636 0.00656 0.01055 0.00778 0.27064 0.49044 0.03385 -0.02627 0.01490 0.00462 0.00606 1.13198 0.85521 0.14545 0.16101 0.17500 0.59178 0.34852 0.37337 0.39116 0.15521 0.13562 0.12377 0.12897 0.28083 0.06544 0.05584 0.04609 0.03142 0.01238 0.02804 0.01258 0.03186 1.09542 0.89597 0.26492 0.25360 0.26547 0.85743 0.61433 0.60101 0.61720 0.68369 0.40971 0.37743 0.41487 -0.48993 -0.04940 -0.05556 -0.01289 0.00557 0.00892 0.00828 0.00787 0.00740 1.10433 0.88490 0.20439 0.20841 0.22639 0.73085 0.48278 0.49128 0.53274 0.51338 0.34912 0.36124 0.39398 0.07618 0.01342 0.01367 -0.04622 0.00711 0.00321 0.00992 0.00240 0.01196 0.27067 0.49066 0.09364 -0.01085 0.00922 0.00794 0.00643 0.27022 0.49083 0.09488 -0.00065 0.00983 0.00722 0.00648 0.27085 0.48865 0.09124 -0.01379 0.00500 0.00887 0.00954 1.10435 0.88489 0.20497 0.21682 0.21544 0.73302 0.48360 0.51067 0.50800 0.50775 0.35647 0.38319 0.36031 0.10234 0.04981 -0.01064 -0.02464 0.01381 0.00078 0.00409 0.00177 0.01453 0.27006 0.48786 0.08610 -0.00543 0.00998 0.00768 0.00580 0.27074 0.49249 0.09250 0.00056 0.00900 0.00855 0.00580 0.27226 0.48616 0.12100 -0.03151 0.00513 0.00715 0.01150 1.10437 0.88483 0.18192 0.23509 0.22065 0.74020 0.45345 0.55194 0.52442 0.52980 0.16979 0.35874 0.29842 0.10549 -0.02470 0.02028 -0.02660 0.00429 0.01730 0.01226 0.01566 0.00653 0.27174 0.47188 0.02412 0.01328 0.00816 0.00553 0.00813 0.27012 0.46804 0.00078 0.00733 0.00400 0.01104 0.00674 0.27000 0.46898 -0.01515 -0.01109 0.00313 0.00999 0.00864 1.10440 0.88475 0.23630 0.19793 0.20151 0.74424 0.55345 0.48351 0.48975 0.52041 0.36966 0.21485 0.24421 0.11440 0.00438 -0.00359 -0.01094 0.00660 0.01148 0.01899 0.01315 0.00567 0.27032 0.46869 0.00397 -0.00387 0.00567 0.01098 0.00509 0.27120 0.47292 0.00207 -0.00327 0.00818 0.00401 0.00924 0.27004 0.46046 -0.01025 0.01667 0.01319 0.00386 0.00513 1.10438 0.88470 0.22529 0.21597 0.19875 0.75227 0.51505 0.49780 0.47649 0.45857 0.20578 0.27544 0.29714 0.14672 -0.07344 0.07855 0.09378 0.00674 0.01114 0.01099 0.01501 0.01403 1.10440 0.88472 0.21896 0.21574 0.20418 0.75331 0.50743 0.49808 0.48292 0.43663 0.23844 0.27166 0.26737 0.11938 -0.00269 0.03609 0.12161 0.01252 0.01175 0.00815 0.01073 0.01536 1.10442 0.88468 0.21664 0.21610 0.20422 0.75690 0.50256 0.50080 0.48019 0.45882 0.26540 0.21170 0.27864 0.02003 0.06866 -0.00450 0.07541 0.00984 0.01212 0.00994 0.01471 0.01185 0.27243 0.49535 0.02597 -0.05772 0.00880 0.01042 0.00542 0.27184 0.49456 0.04097 -0.01154 0.01225 0.00474 0.00763 0.27156 0.49311 0.03728 0.00677 0.00677 0.01246 0.00578 0.27241 0.49799 0.05479 0.02028 0.00513 0.01051 0.00953 0.24432 0.35606 0.06653 -0.09594 0.01663 0.00867 0.01840 0.25817 0.55888 0.39878 -0.12430 0.00458 0.00276 0.00235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C C C H H H H H H 0.400181 0.013274 -0.401222 0.058905 0.288280 -0.702892 0.206112 0.195676 0.780203 0.008829 0.730123 -0.383887 -0.571273 -0.203032 -0.661654 -0.232336 0.256137 0.205766 -0.281528 0.218703 -0.575418 0.132290 0.121180 0.139636 -0.621335 0.137953 0.120363 0.128321 -0.384134 0.197165 0.231950 0.265493 -0.405111 0.239143 0.235648 0.240909 -0.411144 -0.416746 -0.299130 0.239334 0.179552 0.166254 0.129360 0.385334 -0.101233 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 33 37 38 39 C C C C C C C O C C C C C C B N C C C C C C C 0.400181 0.219385 -0.205546 0.058905 0.288280 -0.702892 0.780203 0.008829 0.730123 -0.383887 -0.405019 -0.203032 -0.405517 -0.026570 -0.382761 0.604037 -0.182311 -0.234698 0.310474 0.310589 -0.281784 -0.177412 -0.119578 0.00000 363.789 41.696 331.915 57.800 -77.047 260.065 329.489 31.225 313.079 41.168 -60.596 256.953 -12.6702 -5.3949 0.0002 0.0003 0.0004 11.8013 34.0657 48.6164 68.8687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4575 48.5790 68.8135 77.1956 88.0526 115.7400 149.3355 163.8884 181.5667 193.8883 213.4562 218.1177 232.8361 246.6303 262.1510 269.6400 287.1513 291.2113 315.0771 336.7095 371.4801 376.2642 401.4479 434.8541 450.6745 487.9320 510.9993 523.3134 535.7766 550.3356 557.7936 584.2171 617.1110 624.5348 638.5797 649.5092 669.6034 704.3611 744.9196 762.7906 764.4558 767.2539 778.5252 796.6005 809.9519 822.6970 843.3514 851.5184 876.0233 900.9094 908.4451 928.6181 933.6442 949.1351 962.8715 997.5454 1000.9484 1003.7689 1005.4524 1026.5369 1042.5795 1069.6703 1080.8518 1096.7390 1103.8350 1125.6285 1139.4882 1168.9196 1182.0441 1188.6277 1196.7215 1208.6161 1213.9546 1230.1117 1250.1570 1275.2743 1295.2366 1299.1326 1311.9919 1322.5744 1329.9800 1352.2604 1368.9042 1395.7022 1435.6521 1451.2087 1457.6152 1466.0716 1470.2961 1472.3650 1476.1413 1482.3883 1483.0781 1488.0600 1489.8844 1495.6065 1509.3916 1511.4120 1519.4228 1536.0645 1550.1490 1558.6893 1644.2577 1655.8001 1662.9851 1692.8981 1703.7462 1977.1822 2983.8489 2985.0302 3011.9598 3042.0647 3046.4568 3053.5160 3055.5585 3085.7649 3089.6747 3171.6263 3183.8153 3185.7475 3188.1756 3190.1625 3193.8429 3196.8977 3199.4309 3203.6942 3209.6637 3214.7665 3226.4641 3.4334 4.5143 3.8702 2.7204 3.0548 3.4404 3.0408 3.1074 2.9047 1.1900 3.2243 1.3962 1.8633 1.1035 1.6059 3.9583 1.9369 3.5839 3.7077 3.7390 2.7535 4.2151 4.7270 3.8852 4.1178 4.1806 4.0289 3.9130 3.2483 5.2293 3.8332 4.2369 6.7518 4.0923 4.9723 4.3175 4.8867 3.7341 1.2555 2.2132 2.0709 3.4603 1.5199 1.9472 1.7420 2.5021 3.5083 2.1992 4.6941 5.0998 1.4569 1.4250 1.4470 3.1922 1.9766 1.3693 1.3391 3.2656 1.3482 1.9341 1.9735 2.6874 1.2344 1.8502 1.8772 1.9447 1.7657 1.4788 2.3149 1.5990 1.7259 1.5481 2.2117 1.5913 1.8992 1.7818 1.9523 1.3015 1.2871 2.3235 3.1710 4.2468 3.5972 4.4479 5.5760 1.1509 1.4475 1.6810 1.3178 1.5720 1.1933 1.0689 1.0626 1.1370 1.1776 1.2069 1.0478 1.1397 2.3935 1.8064 3.5382 1.6260 7.1983 5.9093 7.9969 7.1160 7.6447 1.0707 1.0374 1.0372 1.0811 1.0976 1.0988 1.0988 1.0988 1.0310 1.0331 1.0864 1.0867 1.1079 1.1079 1.0953 1.0915 1.1080 1.1080 1.0881 1.0969 1.0921 1.0975 0.0023 0.0063 0.0108 0.0096 0.0140 0.0272 0.0400 0.0492 0.0564 0.0264 0.0866 0.0391 0.0595 0.0395 0.0650 0.1696 0.0941 0.1791 0.2169 0.2498 0.2239 0.3516 0.4488 0.4329 0.4928 0.5864 0.6198 0.6314 0.5494 0.9331 0.7027 0.8520 1.5149 0.9404 1.1946 1.0731 1.2909 1.0915 0.4105 0.7587 0.7131 1.2002 0.5428 0.7280 0.6733 0.9978 1.4701 0.9395 2.1225 2.4387 0.7084 0.7240 0.7432 1.6943 1.0797 0.8028 0.7905 1.9385 0.8030 1.2008 1.2639 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