Gaussian 16 GINC-IRENE5439 PENASFRA me_Bbenzoxanthene_ts1-scan ES64L-G16RevC.02 17-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP Scan # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 guess=tcheck 281.03109999999987 0 1 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:-2.2976,1.6481,1.0137;-1.1061,1.7912,1.7802;-.1695,2.7705,1.5409;-.3816,3.7548,.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,.9466,-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;-4.5886,1.167,1.0814; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_Bbenzoxanthene_ts1-scan.log nprocshared=128 mem=30GB chk=me_Bbenzoxanthene_ts1-scan.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=-58,116=-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=300,18=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=1,40=1,96=20/1,7 99/9=1/99 me_Bbenzoxanthene_ts1-scan The following ModRedundant input section has been read: B 44 45 S 19 -0.055 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 R49 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 44 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 45 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 1.7392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan 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 126.9445 119.7118 123.192 118.1273 118.6803 120.9629 120.3383 118.6789 117.8031 124.5297 117.6619 117.217 121.1069 121.5985 127.0275 116.1255 116.846 115.8822 118.8182 124.8799 117.8523 116.3342 127.1401 116.2425 123.0066 114.4189 122.5582 121.352 119.665 118.9712 120.5717 113.8174 125.5844 121.2674 119.5028 119.1922 117.7395 121.8165 120.4319 111.9398 110.911 106.0461 111.761 108.0317 107.8573 113.858 112.2545 105.4904 112.2007 106.8683 105.4044 111.3871 111.7804 113.351 106.2049 106.9385 106.7561 111.1043 111.5781 113.4651 106.535 106.4503 107.3156 109.6517 107.9371 108.5906 109.9754 110.6128 110.018 108.4182 108.6711 108.1332 110.9683 109.7238 110.8421 120.3097 120.6043 119.0665 121.0683 119.0277 119.8732 120.7161 119.0238 120.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.3201 -179.4339 -178.5422 1.7038 -6.4556 173.9127 172.4975 -7.1342 20.5288 -105.0463 138.1157 -158.2685 76.1565 -40.6815 3.4936 -178.1529 -176.7537 1.5999 -1.6264 177.5123 179.9932 -0.8681 -3.7128 173.1324 177.0884 -6.0664 -177.2546 2.3773 1.8852 -178.4829 8.3193 -172.0513 -168.5093 11.1201 -166.9543 5.9756 9.7516 -177.3185 148.0909 -31.5796 -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 2.7223 -179.5248 -176.0188 1.7341 -2.0468 179.2151 175.9597 -2.7784 139.049 -92.0937 22.1888 -39.0749 89.7824 -155.935 -2.1136 176.6427 -179.8734 -1.117 175.1265 -66.2378 54.4703 -59.7667 58.869 179.5771 58.7345 177.3702 -61.9217 65.6011 -175.6683 -54.2961 -60.074 58.6566 -179.9712 -178.679 -59.9484 61.4238 70.1152 -170.0915 -50.8499 -58.7694 61.0239 -179.7345 -173.828 -54.0347 65.2069 173.3325 -65.9601 54.4278 -56.9491 63.7584 -175.8538 58.9974 179.7048 -59.9073 -2.5387 179.4813 175.8672 -2.1128 2.3832 -177.2442 -179.6537 0.719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 out of a maximum of 270 on scan point 20 out of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00062 0.00110 0.00186 0.00338 0.00367 0.00635 0.00882 0.00901 0.01029 0.01294 0.01468 0.01605 0.01639 0.01814 0.01824 0.01849 0.01918 0.02005 0.02014 0.02038 0.02077 0.02132 0.02147 0.02177 0.02182 0.02189 0.02225 0.02256 0.02276 0.02336 0.02365 0.02461 0.02542 0.02842 0.03849 0.05032 0.05095 0.05205 0.05508 0.05704 0.05805 0.05989 0.06548 0.11960 0.12213 0.13451 0.13841 0.14599 0.15331 0.15720 0.15832 0.15903 0.15953 0.15976 0.15996 0.16006 0.16026 0.16091 0.16128 0.16229 0.16327 0.16580 0.16988 0.17413 0.17473 0.19697 0.19864 0.20475 0.22099 0.22134 0.22425 0.22605 0.22810 0.23270 0.23654 0.23908 0.24145 0.24814 0.25081 0.25696 0.26674 0.28566 0.32604 0.32828 0.33216 0.33681 0.33743 0.33863 0.33992 0.34112 0.34488 0.34930 0.35011 0.35031 0.35056 0.35113 0.35307 0.35319 0.35364 0.35390 0.35477 0.35504 0.35538 0.35559 0.35660 0.35872 0.36833 0.37297 0.38377 0.39698 0.40209 0.41368 0.42246 0.42513 0.43096 0.43437 0.44593 0.46043 0.46293 0.47322 0.48053 0.48417 0.48914 0.49922 0.52381 0.67252 0.71237 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.84464715e-06 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 R49 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 2.69344 2.62235 2.96767 2.58022 2.04983 2.67681 2.04937 2.68000 2.67438 2.68293 2.68870 2.57416 2.77621 2.60387 2.57614 2.63224 2.64647 2.66314 2.60773 2.04571 2.62750 2.66876 2.63331 2.04784 2.04610 2.98283 2.96756 7.12416 2.74115 2.75789 5.08407 2.06941 2.07963 2.06444 2.06696 2.07505 2.06706 2.08390 2.06451 2.06260 2.06403 2.08244 2.05761 2.65914 2.04590 2.58939 2.04909 2.04953 1.31181 2.02427 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0.00003 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00004 -0.00006 -0.00032 -0.00005 -0.00007 -0.00033 -0.00002 -0.00002 -0.00001 -0.00001 0.00019 0.00021 0.00018 0.00017 0.00018 0.00015 0.00026 0.00027 0.00024 0.00013 0.00021 0.00023 0.00016 0.00024 0.00026 0.00002 0.00010 0.00012 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 0.00024 0.00023 0.00023 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 2.69344 2.62236 2.96768 2.58021 2.04983 2.67681 2.04937 2.68000 2.67438 2.68294 2.68870 2.57415 2.77621 2.60387 2.57615 2.63224 2.64647 2.66314 2.60773 2.04571 2.62750 2.66876 2.63331 2.04784 2.04610 2.98283 2.96755 7.12286 2.74115 2.75788 5.08430 2.06941 2.07963 2.06444 2.06697 2.07504 2.06707 2.08391 2.06451 2.06260 2.06403 2.08244 2.05761 2.65914 2.04590 2.58940 2.04909 2.04953 1.31181 2.02426 2.07417 2.18472 2.15287 2.06015 2.06991 2.09449 2.10907 2.07940 2.07363 2.14089 2.06863 2.07385 2.10106 2.10826 2.14336 2.05967 2.08015 2.04241 2.07783 2.16258 2.11938 2.06227 2.15431 2.06599 2.13156 2.02218 2.12938 2.10392 2.09240 2.08665 2.05373 2.07564 2.15370 2.09929 2.09500 2.08884 2.11250 2.08588 2.08481 2.07973 2.14190 1.51125 2.06096 1.86983 1.37616 2.02711 1.97664 1.50424 1.95147 1.68707 2.28089 1.93336 1.88072 2.02641 1.83817 1.89894 1.87600 1.97356 1.89972 1.95540 1.89173 1.90524 1.83179 1.98020 1.89303 1.92022 1.87947 1.89898 1.88957 1.90965 1.94555 1.92342 1.89824 1.88652 1.89934 2.10531 2.10451 2.07336 2.11134 2.07861 2.09316 2.10086 2.07608 2.10624 -0.02346 -3.14033 3.12599 0.00911 -0.05438 3.08930 3.07880 -0.06071 0.43676 -2.66717 2.31717 -2.69620 0.48305 -0.81579 0.06041 -3.10433 -3.10603 0.01241 -0.01994 3.11128 -3.13878 -0.00755 -0.05314 3.08243 3.09839 -0.04923 -3.11991 0.01963 0.01135 -3.13230 0.09276 -3.05095 -3.04279 0.09670 -3.05851 0.05547 0.07693 -3.09227 2.92378 -0.21581 -0.13796 2.96548 3.03272 -0.14703 -0.02365 3.12309 3.08831 -0.04814 0.15391 -2.97621 0.02889 -3.12488 -3.07651 0.05290 -3.11362 0.00536 -0.01026 3.10872 3.07184 -0.05418 -0.05829 3.09888 -0.02517 3.12713 3.13896 0.00808 0.02151 -3.12231 -3.13641 0.00295 2.70636 -1.28333 1.03860 -0.41871 1.87478 -2.08646 0.01924 -3.12012 -3.13302 0.01080 2.52834 -1.75260 0.35138 -0.64916 1.35308 -2.82612 0.85668 2.85892 -1.32027 2.92410 -1.25573 0.76210 -0.18022 1.92314 -2.34222 -1.98839 0.11496 2.13279 1.26822 -2.92747 -0.86362 -1.03697 1.05052 3.11437 2.82176 -1.37393 0.68992 2.92468 -1.25823 0.85266 -1.02823 1.07204 -3.10026 1.07640 -3.10652 -0.99563 -0.01426 3.14043 3.12228 -0.00622 0.02040 -3.11910 -3.13439 0.00929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001329 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.389292e-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 R49 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 44 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 45 1.4253 1.3877 1.5704 1.3654 1.0847 1.4165 1.0845 1.4182 1.4152 1.4197 1.4228 1.3622 1.4691 1.3779 1.3632 1.3929 1.4004 1.4093 1.38 1.0825 1.3904 1.4122 1.3935 1.0837 1.0828 1.5784 1.5704 3.7699 1.4506 1.4594 2.6904 1.0951 1.1005 1.0925 1.0938 1.0981 1.0938 1.1028 1.0925 1.0915 1.0922 1.102 1.0888 1.4072 1.0826 1.3702 1.0843 1.0846 0.6942 -DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0016|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.042 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 41 115.9821 118.8411 125.175 123.3501 118.0379 118.5973 120.0054 120.841 119.1406 118.81 122.6639 118.5235 118.8225 120.382 120.7946 122.8057 118.0101 119.1841 117.0215 119.051 123.907 121.4313 118.1594 123.4332 118.3726 122.1296 115.8625 122.0045 120.5458 119.8856 119.556 117.67 118.9252 123.3984 120.2808 120.0344 119.6819 121.0371 119.5123 119.4505 119.1604 122.7212 86.594 118.0846 107.1272 78.8464 116.1451 113.2532 86.1803 111.8115 96.6502 130.7016 110.772 107.7578 116.1049 105.3191 108.801 107.488 113.078 108.8405 112.0396 108.3871 109.1635 104.9537 113.4571 108.4628 110.0203 107.6861 108.8036 108.2646 109.4143 111.4722 110.2037 108.7612 108.089 108.8247 120.6251 120.5795 118.7947 120.9708 119.0957 119.9292 120.3704 118.9508 120.6788 -DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0017|-DE/DX = 0.0015|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -1.3446 -179.9291 179.1065 0.522 -3.1166 177.0033 176.4 -3.4801 25.0331 -152.8107 132.7687 -154.4709 27.6854 -46.7353 3.4624 -177.8648 -177.9605 0.7123 -1.143 178.262 -179.8384 -0.4333 -3.0454 176.6084 177.5247 -2.8216 -178.756 1.1262 0.6507 -179.4671 5.316 -174.8053 -174.3363 5.5424 -175.24 3.1786 4.4069 -177.1745 167.5195 -12.3651 -7.9059 169.9093 173.7598 -8.425 -1.3547 178.9399 176.9479 -2.7575 8.8156 -170.5267 1.6587 -179.0392 -176.2691 3.033 -178.3987 0.3047 -0.5878 178.1156 176.0008 -3.1061 -3.3424 177.5507 -1.4432 179.1706 179.8491 0.4629 1.2335 -178.8944 -179.7028 0.1693 155.0649 -73.5264 59.526 -23.9877 107.421 -119.5266 1.1034 -178.7687 -179.5083 0.6196 144.8523 -100.4286 20.1228 -37.2039 77.5153 -161.9334 49.0696 163.7888 -75.6599 167.5309 -71.9603 43.6518 -10.3349 110.174 -134.2139 -113.9275 6.5813 122.1934 72.663 -167.7322 -49.4823 -59.4161 60.1888 178.4386 161.6614 -78.7338 39.5161 167.573 -72.0904 48.8553 -58.9112 61.4254 -177.6289 61.6717 -177.9918 -57.0461 -0.8175 179.933 178.8931 -0.3564 1.1692 -178.7109 -179.5875 -DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = -0.0017|-DE/DX = -0.0009|-DE/DX = -0.0018|-DE/DX = -0.0013|-DE/DX = -0.0012|-DE/DX = -0.0031|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = -0.0031|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = 0.001|-DE/DX = 0.0012|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.0012|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 20 (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 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 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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 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0.49120 0.49810 0.48947 0.35377 0.24521 0.28807 0.02524 -0.00676 -0.00339 0.02193 0.02168 0.00660 0.01394 0.01555 0.00833 0.27361 0.47807 0.04409 -0.01105 0.00539 0.01076 0.00502 0.27189 0.48348 0.06304 -0.00744 0.00527 0.00366 0.01162 0.27392 0.46551 0.06399 0.00010 0.01392 0.00397 0.00458 1.10435 0.88471 0.22826 0.21985 0.19485 0.75018 0.51834 0.50370 0.47245 0.45421 0.19313 0.26962 0.32124 0.20049 -0.06270 0.09056 0.07491 0.00561 0.01084 0.00933 0.01551 0.01562 1.10443 0.88467 0.22564 0.22008 0.19182 0.75723 0.51672 0.50359 0.46287 0.43441 0.21551 0.25498 0.28994 0.18309 0.06001 0.04192 0.09725 0.01066 0.01136 0.00731 0.01305 0.01768 1.10438 0.88469 0.22199 0.22206 0.19689 0.75326 0.50967 0.50928 0.47221 0.45949 0.26093 0.19526 0.30681 -0.03902 0.08497 -0.03154 0.05646 0.00832 0.00952 0.00968 0.01665 0.01328 0.27232 0.49535 0.02122 -0.06351 0.00819 0.01070 0.00558 0.27180 0.49450 0.04011 -0.00975 0.01334 0.00459 0.00688 0.27266 0.49702 0.05034 0.02818 0.00707 0.01249 0.00599 0.27272 0.49844 0.05334 0.02905 0.00561 0.01089 0.00908 0.27236 0.46185 0.34333 -0.10208 0.00031 0.00145 0.00997 0.27447 0.52755 0.14507 0.05088 0.00007 0.00133 0.00948 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 0.147631 0.061630 -0.204151 0.003217 0.163137 -0.342309 0.231334 0.198814 0.684946 0.050514 0.741739 -0.033856 -0.839496 -0.327345 -0.592678 -0.236016 0.250869 0.177758 0.176622 0.261012 -0.764636 0.169398 0.192418 0.141937 -0.539061 0.161081 0.096476 0.162986 -0.360208 0.146094 0.191120 0.180149 -0.362985 0.194124 0.168486 0.174016 -0.475056 -0.504219 -0.225237 0.250152 0.178531 0.126244 0.120871 0.012797 -0.008848 -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 -0.345955 -0.342832 -0.328522 -0.290443 -0.265368 -0.000185 0.018751 0.038510 0.040737 0.044594 1.340378 1.278758 1.151126 1.536786 1.432987 1.311378 1.168000 0.253383 1.153832 0.158131 9.261782340465D+02 -0.9752 0.8570 -1.3992 1.9087 -115.5530 -124.4111 -138.1347 -1.9713 12.2245 -8.4126 10.4800 1.6218 -12.1018 -1.9713 12.2245 -8.4126 1126.1239 -1108.4348 163.5901 420.2271 -345.2419 -16.8879 429.2355 -409.3416 -12.7020 44.2839 -11424.9444 -9803.0271 -2143.7770 3036.1185 -758.5039 3370.0747 659.9517 -1277.9310 1204.3042 -3664.7572 -2400.2412 -2093.6531 135.0441 -169.3086 1122.5750 0 -930.1067496,-930.1067247,-930.1066493,-930.1065049,-930.1062698,-930.1059252,-930.1054865,-930.1048542,-930.1040387,-930.1030101,-930.1017474,-930.1002438,-930.0985152,-930.0966385,-930.0949349,-930.1170118,-930.1235243,-930.1281336,-930.1299886,-930.1279111 4.344e-09,7.436e-09,7.126e-09,7.394e-09,6.296e-09,9.872e-09,6.273e-09,3.043e-09,8.484e-09,6.744e-09,2.602e-09,5.039e-09,7.341e-09,7.489e-09,6.016e-09,8.487e-09,7.713e-09,5.403e-09,5.735e-09,9.889e-09 C01 [X(C20H22B1N1O1)] -0.000006668 0.000002835 0.000006824 0.000001882 0.000001449 0.000001242 -0.000001451 -0.000003516 0.000002207 -0.000000229 0.000002386 -0.000000323 0.000002157 0.000003065 -0.000000435 -0.000002830 -0.000005025 -0.000002661 -0.000000972 0.000000074 0.000000853 -0.000000584 0.000000309 0.000001345 -0.000001297 -0.000002810 0.000001639 0.000002793 -0.000001765 0.000008337 0.000002193 -0.000002073 -0.000000711 0.000000032 0.000004212 -0.000002070 -0.000001039 0.000000762 0.000000958 0.000000573 -0.000004534 -0.000001705 0.000002570 0.000000892 -0.000000907 0.000001077 -0.000002623 -0.000000943 0.000000927 -0.000000270 -0.000001337 0.000000699 -0.000000196 -0.000001542 0.000001185 0.000003929 -0.000011123 -0.000003964 0.000005248 -0.000011570 -0.000002285 -0.000003298 -0.000000563 -0.000000117 0.000000545 0.000000394 0.000000595 0.000000579 0.000000690 -0.000000392 0.000000313 0.000000810 -0.000000050 0.000000425 0.000008096 -0.000000880 0.000001416 -0.000000472 -0.000000685 -0.000000565 -0.000001271 -0.000000373 0.000000733 -0.000000276 0.000005344 0.000000708 0.000003115 0.000000285 0.000000512 -0.000001106 -0.000001349 -0.000000084 -0.000001031 -0.000000405 -0.000000183 -0.000001495 -0.000000617 0.000000811 0.000007441 -0.000000141 0.000001046 -0.000000776 0.000000335 -0.000000198 -0.000001169 0.000001291 -0.000000392 -0.000001248 0.000002630 0.000000838 0.000000426 -0.000002143 0.000000708 -0.000000425 0.000000118 -0.000002687 0.000002219 0.000000579 -0.000000357 0.000000853 -0.000000127 0.000000044 0.000000960 0.000000897 -0.000000293 -0.000001008 0.000000513 -0.000000311 0.000000057 0.003469429 -0.015111525 -0.040915970 -0.003469509 0.015108866 0.040913668 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;44;45/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;;/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3C3C3HHHHH0H0/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;;;/rC:-2.0391,1.5087,.996;-.7425,1.6198,1.5773;.1217,2.6386,1.2954;-.2818,3.6937,.4407;-1.5804,3.654,-.1279;-2.4051,2.5269,.1271;-.4217,.8411,2.261;1.1127,2.6649,1.7352;-2.0467,4.7306,-.9328;-3.6105,2.4303,-.5;-3.4394,4.6635,-1.3956;-4.153,3.4898,-1.1645;-4.0987,5.7319,-2.0162;-5.4866,3.3301,-1.5913;-5.4195,5.6143,-2.3982;-6.1052,4.4179,-2.1974;-5.9254,6.4509,-2.8656;-7.1352,4.334,-2.5204;-2.9387,.2801,1.3801;-6.1316,2.0937,-1.3688;-2.7014,-.4447,2.7621;-3.649,-.7952,3.1845;-2.1154,-1.3556,2.5671;-2.1689,.1318,3.5221;-4.0417,-.2967,.4226;-4.422,-1.2705,.7442;-4.8826,.4084,.385;-3.6899,-.3719,-.6104;-7.5796,2.1328,-1.2922;-8.0665,2.2994,-2.2676;-7.9317,1.1737,-.9051;-7.8963,2.9171,-.6024;-5.6639,1.0323,-2.2546;-6.0304,.0692,-1.8923;-6.0205,1.1817,-3.2865;-4.5756,.9995,-2.2603;-1.1958,5.7795,-1.2056;.1068,5.8028,-.6738;.5545,4.7949,.1393;.756,6.6399,-.9054;1.5522,4.828,.5634;-3.5765,6.6659,-2.1799;-1.5192,6.6032,-1.8294;-5.6695,2.5276,1.2458;-5.7246,2.7673,1.895; Gaussian 16 GINC-IRENE5439 PENASFRA me_Bbenzoxanthene_ts1-scan 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;44;45/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;;/rA:45nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHCHHHCHHHC3C3C3HHHHH0H0/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;;;/rC:-2.0391,1.5087,.996;-.7425,1.6198,1.5773;.1217,2.6386,1.2954;-.2818,3.6937,.4407;-1.5804,3.654,-.1279;-2.4051,2.5269,.1271;-.4217,.8411,2.261;1.1127,2.6649,1.7352;-2.0467,4.7306,-.9328;-3.6105,2.4303,-.5;-3.4394,4.6635,-1.3956;-4.153,3.4898,-1.1645;-4.0987,5.7319,-2.0162;-5.4866,3.3301,-1.5913;-5.4195,5.6143,-2.3982;-6.1052,4.4179,-2.1974;-5.9254,6.4509,-2.8656;-7.1352,4.334,-2.5204;-2.9387,.2801,1.3801;-6.1316,2.0937,-1.3688;-2.7014,-.4447,2.7621;-3.649,-.7952,3.1845;-2.1154,-1.3556,2.5671;-2.1689,.1318,3.5221;-4.0417,-.2967,.4226;-4.422,-1.2705,.7442;-4.8826,.4084,.385;-3.6899,-.3719,-.6104;-7.5796,2.1328,-1.2922;-8.0665,2.2994,-2.2676;-7.9317,1.1737,-.9051;-7.8963,2.9171,-.6024;-5.6639,1.0323,-2.2546;-6.0304,.0692,-1.8923;-6.0205,1.1817,-3.2865;-4.5756,.9995,-2.2603;-1.1958,5.7795,-1.2056;.1068,5.8028,-.6738;.5545,4.7949,.1393;.756,6.6399,-.9054;1.5522,4.828,.5634;-3.5765,6.6659,-2.1799;-1.5192,6.6032,-1.8294;-5.6695,2.5276,1.2458;-5.7246,2.7673,1.8949; me_Bbenzoxanthene_ts1-scan 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 R49 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 44 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 45 1.4253 1.3877 1.5704 1.3654 1.0847 1.4165 1.0845 1.4182 1.4152 1.4197 1.4228 1.3622 1.4691 1.3779 1.3632 1.3929 1.4004 1.4093 1.38 1.0825 1.3904 1.4122 1.3935 1.0837 1.0828 1.5784 1.5704 3.7699 1.4506 1.4594 2.6904 1.0951 1.1005 1.0925 1.0938 1.0981 1.0938 1.1028 1.0925 1.0915 1.0922 1.102 1.0888 1.4072 1.0826 1.3702 1.0843 1.0846 0.6942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|Scan 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 41 115.9821 118.8411 125.175 123.3501 118.0379 118.5973 120.0054 120.841 119.1406 118.81 122.6639 118.5235 118.8225 120.382 120.7946 122.8057 118.0101 119.1841 117.0215 119.051 123.907 121.4313 118.1594 123.4332 118.3726 122.1296 115.8625 122.0045 120.5458 119.8856 119.556 117.67 118.9252 123.3984 120.2808 120.0344 119.6819 121.0371 119.5123 119.4505 119.1604 122.7212 86.594 118.0846 107.1272 78.8464 116.1451 113.2532 86.1803 111.8115 96.6502 130.7016 110.772 107.7578 116.1049 105.3191 108.801 107.488 113.078 108.8405 112.0396 108.3871 109.1635 104.9537 113.4571 108.4628 110.0203 107.6861 108.8036 108.2646 109.4143 111.4722 110.2037 108.7612 108.089 108.8247 120.6251 120.5795 118.7947 120.9708 119.0957 119.9292 120.3704 118.9508 120.6788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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1.6587 -179.0392 -176.2691 3.033 -178.3987 0.3047 -0.5878 178.1156 176.0008 -3.1061 -3.3424 177.5507 -1.4432 179.1706 179.8491 0.4629 1.2335 -178.8944 -179.7028 0.1693 155.0649 -73.5264 59.526 -23.9877 107.421 -119.5266 1.1034 -178.7687 -179.5083 0.6196 144.8523 -100.4286 20.1228 -37.2039 77.5153 -161.9334 49.0696 163.7888 -75.6599 167.5309 -71.9603 43.6518 -10.3349 110.174 -134.2139 -113.9275 6.5813 122.1934 72.663 -167.7322 -49.4823 -59.4161 60.1888 178.4386 161.6614 -78.7338 39.5161 167.573 -72.0904 48.8553 -58.9112 61.4254 -177.6289 61.6717 -177.9918 -57.0461 -0.8175 179.933 178.8931 -0.3564 1.1692 -178.7109 -179.5875 0.5325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 on scan point 1 out of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00016 0.00031 0.00063 0.00072 0.00118 0.00284 0.00336 0.00573 0.00640 0.00735 0.00738 0.00929 0.01120 0.01144 0.01305 0.01514 0.01573 0.01643 0.01746 0.01786 0.01889 0.01960 0.01985 0.02024 0.02105 0.02210 0.02281 0.02291 0.02361 0.02422 0.02544 0.02584 0.02646 0.02741 0.02822 0.03045 0.03096 0.03340 0.03887 0.04148 0.04590 0.04844 0.04869 0.04931 0.05010 0.09614 0.10596 0.10768 0.10911 0.11107 0.11195 0.11401 0.11596 0.11736 0.11979 0.12290 0.12324 0.12570 0.12648 0.12808 0.13372 0.14874 0.15060 0.15903 0.16629 0.17130 0.17369 0.17443 0.17665 0.18544 0.18970 0.19195 0.19222 0.19621 0.19888 0.20110 0.20609 0.20869 0.21343 0.22248 0.24097 0.24666 0.25853 0.26394 0.27854 0.27933 0.30077 0.31093 0.31393 0.32314 0.32475 0.32818 0.33345 0.33409 0.33768 0.33856 0.33919 0.34131 0.34257 0.34347 0.34413 0.35398 0.35987 0.36064 0.36161 0.36224 0.36249 0.36321 0.36497 0.36828 0.37364 0.37491 0.37976 0.38391 0.39659 0.40137 0.41686 0.42572 0.44398 0.45662 0.46501 0.48156 0.49764 0.50001 0.51320 0.51797 0.52042 0.62364 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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= 75.16 degrees. 1 2 3 1 2 0.00496368 0.00013766 0.00000006 0.00000502 0.00000019 0.00009955 0.00001730 0.00001730 0.00000067 0.00000068 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 R49 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 2.69344 2.62235 2.96767 2.58022 2.04983 2.67681 2.04937 2.68000 2.67438 2.68293 2.68870 2.57416 2.77621 2.60387 2.57614 2.63224 2.64647 2.66314 2.60773 2.04571 2.62750 2.66876 2.63331 2.04784 2.04610 2.98283 2.96756 7.12416 2.74115 2.75789 5.08407 2.06941 2.07963 2.06444 2.06696 2.07505 2.06706 2.08390 2.06451 2.06260 2.06403 2.08244 2.05761 2.65914 2.04590 2.58939 2.04909 2.04953 1.31181 2.02427 2.07417 2.18472 2.15287 2.06015 2.06991 2.09449 2.10907 2.07940 2.07363 2.14089 2.06863 2.07384 2.10106 2.10826 2.14336 2.05967 2.08015 2.04241 2.07783 2.16258 2.11938 2.06227 2.15432 2.06599 2.13156 2.02218 2.12938 2.10392 2.09240 2.08665 2.05373 2.07564 2.15371 2.09930 2.09500 2.08884 2.11250 2.08588 2.08480 2.07974 2.14189 1.51135 2.06096 1.86972 1.37613 2.02711 1.97664 1.50413 1.95148 1.68686 2.28117 1.93334 1.88073 2.02641 1.83817 1.89894 1.87602 1.97358 1.89962 1.95546 1.89171 1.90526 1.83179 1.98020 1.89303 1.92022 1.87948 1.89898 1.88957 1.90964 1.94556 1.92342 1.89824 1.88651 1.89935 2.10531 2.10451 2.07336 2.11134 2.07861 2.09316 2.10086 2.07608 2.10624 -0.02347 -3.14036 3.12600 0.00911 -0.05440 3.08929 3.07876 -0.06074 0.43691 -2.66705 2.31725 -2.69603 0.48320 -0.81568 0.06043 -3.10433 -3.10600 0.01243 -0.01995 3.11126 -3.13877 -0.00756 -0.05315 3.08240 3.09839 -0.04925 -3.11988 0.01966 0.01136 -3.13229 0.09278 -3.05093 -3.04274 0.09673 -3.05852 0.05548 0.07691 -3.09228 2.92377 -0.21581 -0.13798 2.96548 3.03268 -0.14704 -0.02364 3.12309 3.08832 -0.04813 0.15386 -2.97625 0.02895 -3.12482 -3.07648 0.05294 -3.11364 0.00532 -0.01026 3.10870 3.07179 -0.05421 -0.05834 3.09884 -0.02519 3.12712 3.13896 0.00808 0.02153 -3.12230 -3.13641 0.00295 2.70639 -1.28328 1.03892 -0.41866 1.87485 -2.08613 0.01926 -3.12010 -3.13301 0.01081 2.52815 -1.75281 0.35121 -0.64933 1.35290 -2.82627 0.85643 2.85865 -1.32051 2.92397 -1.25594 0.76187 -0.18038 1.92290 -2.34248 -1.98841 0.11487 2.13268 1.26821 -2.92748 -0.86363 -1.03701 1.05049 3.11434 2.82152 -1.37416 0.68969 2.92470 -1.25821 0.85269 -1.02819 1.07207 -3.10021 1.07637 -3.10654 -0.99564 -0.01427 3.14042 3.12227 -0.00622 0.02041 -3.11909 -3.13439 0.00929 -0.00003 0.00074 -0.00000 -0.00025 -0.00000 -0.00018 0.00000 0.00014 -0.00003 0.00015 -0.00004 0.00077 -0.00007 0.00002 0.00038 0.00013 -0.00004 0.00056 -0.00013 0.00000 0.00003 0.00020 -0.00009 -0.00000 0.00000 0.00000 -0.00000 0.00071 -0.00000 -0.00000 -0.00163 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00011 0.00000 -0.00000 0.04204 0.00008 -0.00089 0.00081 0.00019 -0.00009 -0.00008 -0.00006 0.00003 0.00003 0.00012 -0.00022 0.00009 0.00016 -0.00015 -0.00000 -0.00048 0.00081 -0.00033 0.00026 0.00004 -0.00029 0.00024 0.00011 -0.00023 0.00014 -0.00032 0.00059 -0.00027 0.00005 -0.00003 -0.00002 -0.00009 0.00073 -0.00064 -0.00003 0.00001 0.00001 0.00016 -0.00008 -0.00008 0.00017 -0.00001 0.00006 -0.00017 -0.00166 0.00153 -0.00001 -0.00004 0.00016 0.00001 0.00035 -0.00045 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00008 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00088 0.00024 0.00095 0.00032 -0.00079 -0.00167 -0.00088 -0.00176 -0.00129 -0.00125 -0.00314 -0.00120 -0.00115 -0.00305 -0.00027 -0.00045 0.00037 0.00019 -0.00042 -0.00021 -0.00024 -0.00003 0.00046 0.00050 0.00026 0.00029 -0.00021 -0.00021 0.00000 0.00000 0.00014 0.00103 0.00011 0.00099 -0.00074 -0.00040 -0.00070 -0.00036 0.00053 -0.00032 -0.00029 0.00018 -0.00066 -0.00019 0.00020 -0.00000 0.00058 0.00038 -0.00070 -0.00085 0.00099 0.00115 0.00054 0.00071 -0.00054 -0.00048 -0.00007 -0.00001 -0.00074 -0.00104 -0.00089 -0.00119 -0.00037 -0.00001 -0.00043 -0.00007 0.00045 0.00014 0.00078 0.00047 -0.00011 -0.00014 -0.00058 -0.00044 -0.00047 -0.00091 0.00017 0.00048 -0.00019 0.00012 -0.00027 -0.00027 -0.00027 -0.00031 -0.00031 -0.00031 0.00058 0.00058 0.00058 -0.00039 -0.00039 -0.00039 -0.00035 -0.00035 -0.00035 0.00075 0.00075 0.00075 -0.00014 -0.00014 -0.00014 -0.00008 -0.00008 -0.00008 0.00022 0.00022 0.00022 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 0.00009 0.00008 0.00008 0.00009 -0.00010 0.00029 0.00010 -0.00019 -0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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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 5.88D+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= 1.74D+01 5.31D-01. 135 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 5.01D-01 1.30D-01. 135 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 5.84D-03 7.55D-03. 135 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 5.05D-05 6.00D-04. 135 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 3.54D-07 4.20D-05. 129 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 2.41D-09 2.87D-06. 62 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.50D-11 2.25D-07. 3 vectors produced by pass 8 Test12= 4.61D-14 1.00D-09 XBig12= 9.53D-14 2.04D-08. 3 vectors produced by pass 9 Test12= 4.61D-14 1.00D-09 XBig12= 6.03D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 1007 with 138 vectors. Isotropic polarizability for W= 0.000000 320.81 Bohr**3. 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0.00942 0.02026 0.00884 0.01742 0.01036 0.27216 0.48257 0.07419 0.00399 0.00487 0.00495 0.01119 0.27295 0.48103 0.03949 -0.00590 0.00405 0.01119 0.00606 0.27291 0.47590 0.03560 0.01410 0.00388 0.00936 0.00810 1.10438 0.88486 0.22545 0.20366 0.20601 0.74064 0.52907 0.49120 0.49810 0.48947 0.35377 0.24521 0.28807 0.02524 -0.00676 -0.00339 0.02193 0.02168 0.00660 0.01394 0.01555 0.00833 0.27361 0.47807 0.04409 -0.01105 0.00539 0.01076 0.00502 0.27189 0.48348 0.06304 -0.00744 0.00527 0.00366 0.01162 0.27392 0.46551 0.06399 0.00010 0.01392 0.00397 0.00458 1.10435 0.88471 0.22826 0.21985 0.19485 0.75018 0.51834 0.50370 0.47245 0.45421 0.19313 0.26962 0.32124 0.20049 -0.06270 0.09056 0.07491 0.00561 0.01084 0.00933 0.01551 0.01562 1.10443 0.88467 0.22564 0.22008 0.19182 0.75723 0.51672 0.50359 0.46287 0.43441 0.21551 0.25498 0.28994 0.18309 0.06001 0.04192 0.09725 0.01066 0.01136 0.00731 0.01305 0.01768 1.10438 0.88469 0.22199 0.22206 0.19689 0.75326 0.50967 0.50928 0.47221 0.45949 0.26093 0.19526 0.30681 -0.03902 0.08497 -0.03154 0.05646 0.00832 0.00952 0.00968 0.01665 0.01328 0.27232 0.49535 0.02122 -0.06351 0.00819 0.01070 0.00558 0.27180 0.49450 0.04011 -0.00975 0.01334 0.00459 0.00688 0.27266 0.49702 0.05034 0.02818 0.00707 0.01249 0.00599 0.27272 0.49844 0.05334 0.02905 0.00561 0.01089 0.00908 0.27236 0.46185 0.34333 -0.10208 0.00031 0.00145 0.00997 0.27447 0.52755 0.14507 0.05088 0.00007 0.00133 0.00948 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 0.147631 0.061630 -0.204151 0.003217 0.163137 -0.342310 0.231334 0.198814 0.684946 0.050514 0.741739 -0.033856 -0.839496 -0.327345 -0.592678 -0.236016 0.250869 0.177758 0.176622 0.261012 -0.764635 0.169398 0.192418 0.141937 -0.539061 0.161081 0.096476 0.162986 -0.360208 0.146094 0.191120 0.180149 -0.362984 0.194124 0.168486 0.174016 -0.475056 -0.504219 -0.225236 0.250152 0.178531 0.126244 0.120871 0.012797 -0.008848 -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 0.147631 0.292963 -0.005337 0.003217 0.163137 -0.342310 0.684946 0.041666 0.741739 -0.033856 -0.713252 -0.327345 -0.341809 -0.058258 0.176622 0.273809 -0.260882 -0.118519 0.157155 0.173641 -0.354185 -0.254067 -0.046705 0.00000 366.426 40.663 349.091 63.103 -78.760 246.915 328.248 30.223 327.330 42.220 -61.052 242.878 -1291.2013 -1283.5953 -5.3366 -1.9382 -0.0002 0.0001 0.0006 4.7746 35.9665 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 -1291.1114 -1283.4867 35.8632 42.5270 62.4520 66.3758 86.9913 101.2960 104.8311 131.4458 146.6135 160.8937 167.9309 183.4493 190.2141 228.3368 235.6814 255.7360 266.4896 274.7924 279.8040 294.7911 310.6606 328.3777 331.9819 384.0972 390.4733 410.3176 432.4155 437.7773 491.2922 497.5205 511.8055 521.7316 546.2843 556.1952 593.9346 603.3895 620.6687 640.5573 662.8151 675.7052 697.6275 699.7911 759.9420 772.2519 784.4078 805.8095 811.7940 825.1748 847.6441 851.6422 862.3250 877.5722 908.3812 920.1030 922.2219 937.8650 970.9586 996.5487 1002.1610 1011.4853 1033.0573 1075.3215 1087.1364 1113.9750 1119.9438 1125.9989 1132.5021 1154.0308 1175.2773 1181.6174 1199.0580 1214.2978 1231.6710 1238.0420 1244.2725 1270.5673 1281.0097 1286.6671 1326.9919 1331.3839 1341.5946 1348.1757 1376.4199 1387.5324 1397.4856 1435.5092 1444.8489 1451.1397 1453.1694 1465.3216 1467.6716 1476.2044 1481.3869 1483.2486 1487.4615 1500.3004 1502.4361 1512.2014 1526.5926 1542.7298 1561.1769 1640.2587 1658.3625 1666.4667 1671.8686 1704.1606 2964.4673 2973.3782 3012.8928 3023.8955 3081.8912 3084.9935 3094.3805 3097.0554 3119.0238 3123.2185 3136.3819 3163.8532 3186.1862 3188.5261 3198.3594 3204.0542 3204.9793 3215.7813 3222.8008 3227.2540 5189.6078 1.0080 1.0080 2.5482 3.5255 3.6708 2.7558 1.4186 1.1663 2.2046 1.1310 3.5213 2.8078 3.5008 2.3323 1.3542 3.3082 1.1017 2.0109 2.2504 3.2421 3.3260 2.2220 1.1920 2.5786 3.7928 4.0214 3.2941 2.4559 3.7287 3.6207 5.1008 3.8958 4.9661 3.3558 4.8569 3.6997 4.7524 4.2609 7.1253 4.9784 4.2243 3.0860 1.8905 2.7568 1.7354 6.1092 1.3410 3.1185 2.8174 2.5493 3.8142 2.0743 1.4184 5.4490 2.8817 1.4973 1.4043 2.2826 4.3736 1.3176 1.3215 1.3198 3.0741 3.6759 1.4518 1.7717 2.0807 1.5943 2.3437 2.2089 1.3929 1.4676 1.3961 2.5930 1.4614 2.3476 2.1633 2.1546 2.2690 3.6908 1.6522 1.7312 1.6681 3.1159 3.5127 3.2611 4.9651 4.4448 1.1207 1.1136 1.1364 2.6852 1.1753 1.8762 1.2505 1.1818 1.0896 1.0842 1.3300 1.8777 1.1310 2.7760 3.8402 7.6070 6.1527 6.1474 7.5621 7.8650 1.0563 1.0564 1.0453 1.0398 1.0877 1.0771 1.0928 1.0815 1.1020 1.1010 1.1037 1.0997 1.0867 1.0869 1.0876 1.0954 1.0950 1.0947 1.0924 1.0951 1.0078 0.9900 0.9783 0.0019 0.0038 0.0084 0.0072 0.0063 0.0071 0.0143 0.0115 0.0446 0.0428 0.0582 0.0462 0.0289 0.1016 0.0361 0.0775 0.0942 0.1442 0.1534 0.1138 0.0678 0.1638 0.2463 0.3496 0.2959 0.2436 0.4108 0.4088 0.7254 0.5682 0.7664 0.5382 0.8540 0.6743 0.9877 0.9140 1.6172 1.2035 1.0934 0.8302 0.5421 0.7954 0.5905 2.1466 0.4861 1.1931 1.0939 1.0227 1.6147 0.8864 0.6214 2.4725 1.4010 0.7468 0.7037 1.1829 2.4294 0.7710 0.7820 0.7955 1.9330 2.5043 1.0110 1.2954 1.5376 1.1909 1.7710 1.7333 1.1336 1.2073 1.1826 2.2527 1.3062 2.1200 1.9734 2.0493 2.1937 3.6000 1.7142 1.8080 1.7689 3.3367 3.9210 3.6992 5.7131 5.3966 1.3784 1.3816 1.4139 3.3970 1.4916 2.4089 1.6168 1.5319 1.4204 1.4379 1.7688 2.5298 1.5530 3.8927 5.5145 12.0583 9.9695 10.0585 12.4536 13.4577 5.4691 5.5026 5.5906 5.6021 6.0871 6.0396 6.1649 6.1119 6.3165 6.3276 6.3970 6.4859 6.4997 6.5105 6.5550 6.6253 6.6269 6.6700 6.6849 6.7199 15.9921 0.7088 0.0441 0.8978 0.6552 0.3367 1.9170 1.5430 0.0598 0.6373 0.5629 0.2116 0.2975 1.9741 1.0794 0.8751 0.8654 1.9418 0.8135 0.4437 0.8788 1.9238 1.0003 0.0853 3.3798 0.3089 0.6019 1.9773 0.5990 6.9837 6.1288 0.5202 4.5465 3.5926 5.1769 4.2309 1.1372 7.5011 3.8098 3.0157 0.4124 7.4317 3.8280 16.6204 7.5975 40.1919 0.3685 34.8812 5.1322 7.9258 36.6575 17.1338 58.2312 1.0987 6.8336 4.2536 0.6704 1.2543 23.1373 50.3640 0.5139 2.1400 0.7691 32.5896 21.2461 12.5400 3.8630 54.7808 31.0063 123.9280 74.4744 19.9404 18.4542 21.8059 80.5055 12.2494 49.2047 44.8971 126.6460 85.1803 181.3854 95.9034 17.5870 24.5598 81.7682 18.1858 22.0536 455.4865 24.0727 12.5920 6.3160 1.9933 190.1360 4.7476 8.3749 1.5223 36.6987 3.6951 38.6753 16.8190 4.2422 11.3040 23.5592 46.4523 214.0772 73.0240 27.6078 42.0425 102.1619 103.4654 147.3590 4.4810 15.9288 19.8819 36.6464 16.5680 42.2374 33.0818 43.8725 22.9582 16.2662 3.4483 1.4020 9.2459 11.5911 47.8651 0.5010 11.1838 22.4452 19.2988 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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