Gaussian 09 GINC-INSTRUMENT5 MEDEA QHBtriMePh-H2 restart2 ESP AM64L-G09RevD.01 14-May-2021 18-May-2021 Gaussian 09 Gaussian 09 24-Apr-2013 24-Apr-2013 AM64L-G09RevD.01 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 305.0557999999998 0 1 AuxInfo=1/0/N:38,50,30,34,42,46,8,16,15,21,22,1,17,23,14,13,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.2/rA:53nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s15;s21;s22;s14;s30;s30;s30;s13;s34;s34;s34;s17;s38;s38;s38;s19;s42;s42;s42;s20;s46;s46;s46;s23;s50;s50;s50;/rC:3.3682,1.8569,.9654;4.1671,2.4439,1.3856;3.1043,.5051,1.065;2.3955,2.3981,.1918;1.5385,1.5082,-.2255;1.9873,.3902,.3013;3.9014,-.7308,1.7345;2.2559,3.788,-.2218;1.2751,3.9068,-.675;2.3452,4.4268,.6549;3.0357,4.029,-.9431;5.4341,-.199,1.9838;6.3944,-.3024,.9514;5.8567,.4147,3.1819;7.7024,.147,1.1359;7.174,.855,3.3384;8.1205,.7212,2.3312;3.1802,-1.5013,2.9861;3.7647,-2.7348,3.3721;2.0479,-1.0882,3.7184;3.2443,-3.4832,4.4253;1.5467,-1.8661,4.7683;2.1265,-3.0688,5.1419;3.898,-1.5458,.8242;1.4827,-.4651,.1132;7.466,1.3193,4.278;8.4165,.0466,.3212;3.7286,-4.4186,4.6971;.6785,-1.509,5.318;4.9181,.6338,4.3465;3.9877,1.1111,4.0305;4.6376,-.3087,4.8224;5.3831,1.2735,5.1008;6.0516,-.8997,-.3942;5.1925,-.4005,-.8511;6.8976,-.8166,-1.0811;5.7864,-1.9565,-.3034;9.5481,1.1613,2.5306;9.6186,1.959,3.2742;10.1677,.3294,2.8816;9.9869,1.5247,1.5977;4.986,-3.2808,2.671;4.8145,-3.3752,1.5951;5.8452,-2.6157,2.7904;5.2539,-4.2637,3.0657;1.3114,.21,3.4569;.6793,.1545,2.5649;.6542,.4484,4.2961;1.989,1.0544,3.3221;1.5658,-3.9038,6.2643;1.0096,-4.7632,5.8754;2.3619,-4.2939,6.9044;.8831,-3.3226,6.8887; g09 Output=QHBtriMePh-H2_restart2_NBO.log NProcShared=4 Mem=14GB Chk=QHBtriMePh-H2_restart2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 QHBtriMePh-H2 restart2 NBO NBO Symmetry turned off by external request. Stoichiometry C21H28BN3 Framework group C1[X(C21H28BN3)] Deg. of freedom 153 Full point group C1 NOp 1 NProcShared=4 Mem=14GB Chk=QHBtriMePh-H2_restart2_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=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=300,8=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 QHBtriMePh-H2 restart2 ESP 305.0557999999998 0 1 AuxInfo=1/0/N:38,50,30,34,42,46,8,16,15,21,22,1,17,23,14,13,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.2/rA:53nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s15;s21;s22;s14;s30;s30;s30;s13;s34;s34;s34;s17;s38;s38;s38;s19;s42;s42;s42;s20;s46;s46;s46;s23;s50;s50;s50;/rC:3.3682,1.8569,.9654;4.1671,2.4439,1.3856;3.1043,.5051,1.065;2.3955,2.3981,.1918;1.5385,1.5082,-.2255;1.9873,.3902,.3013;3.9014,-.7308,1.7345;2.2559,3.788,-.2218;1.2751,3.9068,-.675;2.3452,4.4268,.6549;3.0357,4.029,-.9431;5.4341,-.199,1.9838;6.3944,-.3024,.9514;5.8567,.4147,3.1819;7.7024,.147,1.1359;7.174,.855,3.3384;8.1205,.7212,2.3312;3.1802,-1.5013,2.9861;3.7647,-2.7348,3.3721;2.0479,-1.0882,3.7184;3.2443,-3.4832,4.4253;1.5467,-1.8661,4.7683;2.1265,-3.0688,5.1419;3.898,-1.5458,.8242;1.4827,-.4651,.1132;7.466,1.3193,4.278;8.4165,.0466,.3212;3.7286,-4.4186,4.6971;.6785,-1.509,5.318;4.9181,.6338,4.3465;3.9877,1.1111,4.0305;4.6376,-.3087,4.8224;5.3831,1.2735,5.1008;6.0516,-.8997,-.3942;5.1925,-.4005,-.8511;6.8976,-.8166,-1.0811;5.7864,-1.9565,-.3034;9.5481,1.1613,2.5306;9.6186,1.959,3.2742;10.1677,.3294,2.8816;9.9869,1.5247,1.5977;4.986,-3.2808,2.671;4.8145,-3.3752,1.5951;5.8452,-2.6157,2.7904;5.2539,-4.2637,3.0657;1.3114,.21,3.4569;.6793,.1545,2.5649;.6542,.4484,4.2961;1.989,1.0544,3.3221;1.5658,-3.9038,6.2643;1.0096,-4.7632,5.8754;2.3619,-4.2939,6.9044;.8831,-3.3226,6.8887; The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 50 50 50 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 34 16 30 17 27 17 26 38 19 20 21 42 22 46 23 28 23 29 50 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 1.0768 1.381 1.3555 1.3581 1.6158 1.304 1.4568 1.3147 1.0107 1.6414 1.6372 1.2218 1.0869 1.0884 1.0893 1.4137 1.411 1.3953 1.5116 1.3977 1.5117 1.3904 1.088 1.3886 1.088 1.5072 1.4185 1.4103 1.3928 1.5104 1.3995 1.5153 1.3909 1.0879 1.3865 1.0879 1.5071 1.0924 1.0924 1.0929 1.0937 1.0929 1.0933 1.0928 1.0951 1.0931 1.0936 1.0931 1.0925 1.0946 1.0923 1.0911 1.095 1.0934 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 14 14 14 31 31 32 13 13 13 35 35 36 17 17 17 39 39 40 19 19 19 43 43 44 20 20 20 47 47 48 23 23 23 51 51 52 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 34 34 16 30 30 17 27 27 17 26 26 16 38 38 19 20 20 21 42 42 22 46 46 23 28 28 23 29 29 22 50 50 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 130.3332 122.515 107.1517 101.4979 133.187 125.0363 112.4407 127.7108 119.8198 103.1657 115.7333 125.9341 118.332 106.0083 117.3492 101.5464 116.5969 109.3813 104.7365 108.0098 108.8716 109.295 110.2303 110.22 110.1674 119.9803 123.3368 116.6456 121.1104 121.661 117.2285 120.9544 122.0917 116.9533 121.9052 119.1142 118.9806 122.0617 118.9506 118.9875 117.2849 121.2729 121.4362 115.8378 127.7869 116.3746 121.2685 121.4121 117.3146 120.9454 123.477 115.5684 121.9905 118.9857 119.0236 122.315 118.8471 118.834 117.1044 121.1737 121.7182 111.6758 111.7141 110.6332 106.5162 107.829 108.2759 111.6968 110.7274 111.2836 108.1079 106.5784 108.2681 111.3583 110.8897 111.3684 107.4583 108.1875 107.3971 111.1683 111.4069 110.846 106.45 108.4357 108.3677 112.2054 110.2944 112.4863 106.843 107.2918 107.4325 111.0567 111.2729 111.3042 107.3229 107.6351 108.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 34 34 12 12 12 15 15 15 12 12 30 30 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 42 42 18 18 18 21 21 21 18 18 46 46 18 18 18 22 22 22 19 19 28 28 20 20 29 29 21 21 21 22 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 34 34 34 34 34 34 16 16 16 16 30 30 30 30 30 30 17 17 17 17 17 17 17 17 38 38 38 38 38 38 19 19 19 19 20 20 20 20 21 21 21 21 42 42 42 42 42 42 22 22 22 22 46 46 46 46 46 46 23 23 23 23 23 23 23 23 50 50 50 50 50 50 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 34 15 34 16 30 16 30 17 27 17 27 35 36 37 35 36 37 17 26 17 26 31 32 33 31 32 33 16 38 16 38 15 38 15 38 39 40 41 39 40 41 21 42 21 42 22 46 22 46 23 28 23 28 43 44 45 43 44 45 23 29 23 29 47 48 49 47 48 49 22 50 22 50 21 50 21 50 51 52 53 51 52 53 -178.9178 -4.9665 0.9643 174.9157 179.196 1.1714 -0.6975 -178.7221 -1.0216 179.2705 -175.6374 4.6547 -16.1083 116.1738 -130.3751 156.6468 -71.0712 42.38 0.0713 178.2701 -169.603 -49.9072 70.471 12.5015 132.1973 -107.4245 0.628 -179.6407 -86.6076 91.0956 140.6923 -41.6045 22.1566 -160.1402 167.638 -12.0519 -65.0469 115.2632 55.9804 -123.7095 179.7353 -0.1798 1.8821 -178.033 -179.694 -0.0013 -1.9199 177.7729 -0.3823 179.6691 179.5364 -0.4122 54.7881 175.3334 -64.1955 -125.1301 -4.5847 115.8863 0.4656 -179.6965 -179.2424 0.5955 -49.9221 69.2585 -170.0357 129.7823 -111.0371 9.6688 -1.1236 177.9984 178.8251 -2.053 1.0835 -178.0369 -178.7544 2.1252 154.2118 -86.1811 33.3555 -26.7027 92.9044 -147.5591 179.8463 0.6624 -0.4272 -179.6112 179.8751 -1.278 0.1867 179.0336 0.4943 -179.3275 179.7105 -0.1113 -55.9541 62.5995 -176.64 124.8309 -116.6155 4.145 0.0008 179.2759 -178.933 0.3422 76.3061 -164.7059 -44.7874 -104.7903 14.1978 134.1162 -0.2854 179.0273 179.5363 -1.151 0.0403 -179.2684 -179.235 1.4563 -75.9014 43.5896 164.1925 103.3794 -137.1296 -16.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 300 318 Berny optimization. local minimum Step number 32 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00039 0.00067 0.00097 0.00214 0.00280 0.00489 0.00617 0.00647 0.01266 0.01307 0.01392 0.01402 0.01504 0.01579 0.01590 0.01617 0.01722 0.01795 0.02041 0.02085 0.02140 0.02170 0.02176 0.02192 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0.61361 0.63624 0.79479 -2.57100791e-10 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 R50 R51 R52 R53 R54 R55 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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 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-0.00048 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00014 -0.00014 -0.00014 -0.00014 -0.00015 -0.00014 0.00008 0.00010 0.00006 0.00008 -0.00010 -0.00014 -0.00007 -0.00012 -0.00001 0.00000 -0.00002 -0.00002 -0.00030 -0.00031 -0.00030 -0.00028 -0.00029 -0.00029 0.00003 0.00002 0.00007 0.00006 0.00021 0.00021 0.00020 0.00017 0.00017 0.00016 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00025 0.00024 0.00025 0.00028 0.00027 0.00028 2.03489 2.60964 2.56128 2.56645 3.05448 2.46438 2.75290 2.48469 1.91001 3.10259 3.09482 2.30891 2.05399 2.05703 2.05837 2.67184 2.66591 2.63612 2.85613 2.64153 2.85633 2.62818 2.05611 2.62367 2.05586 2.84805 2.68126 2.66495 2.63138 2.85447 2.64533 2.86340 2.62857 2.05592 2.61927 2.05568 2.84776 2.06447 2.06428 2.06531 2.06655 2.06537 2.06615 2.06494 2.06933 2.06596 2.06672 2.06535 2.06449 2.06843 2.06429 2.06192 2.06893 2.06669 2.06471 2.27459 2.13832 1.87028 1.77130 2.32421 2.18326 1.96260 2.22867 2.09156 1.80032 2.02007 2.19792 2.06518 1.84654 2.04872 1.77506 2.03449 1.91200 1.82685 1.88494 1.90035 1.90804 1.92336 1.92335 1.92320 2.09619 2.15012 2.03614 2.11324 2.12319 2.04676 2.11139 2.12950 2.04229 2.12806 2.07945 2.07568 2.12995 2.07598 2.07725 2.04706 2.11576 2.12027 2.02057 2.23246 2.03012 2.11658 2.12104 2.04553 2.11150 2.15415 2.01743 2.13013 2.07624 2.07681 2.13507 2.07334 2.07472 2.04294 2.11392 2.12628 1.94909 1.94870 1.93193 1.85809 1.88182 1.89097 1.95017 1.93374 1.93993 1.88723 1.86030 1.88954 1.94283 1.93587 1.94435 1.87620 1.88772 1.87389 1.94060 1.94567 1.93309 1.85890 1.89178 1.89113 1.95793 1.92612 1.96288 1.86437 1.87278 1.87491 1.93813 1.94242 1.94255 1.87288 1.88002 1.88490 -3.12175 -0.08069 0.01773 3.05879 3.12668 0.01416 -0.01300 -3.12552 -0.01861 3.12800 -3.07062 0.07599 -0.29428 2.01077 -2.29166 2.72682 -1.25132 0.72944 0.00157 3.11665 -2.97987 -0.89142 1.21048 0.19270 2.28115 -1.90014 0.01127 -3.13493 -1.52927 1.56981 2.44091 -0.74320 0.37167 -2.81244 2.93254 -0.19955 -1.13405 2.01705 0.98085 -2.15123 3.13138 -0.01169 0.02960 -3.11347 -3.13029 0.00710 -0.02985 3.10754 -0.00599 3.13552 3.13703 -0.00465 0.95687 3.06257 -1.11888 -2.18615 -0.08045 2.02129 0.00656 -3.13696 -3.13103 0.00863 -0.87860 1.19952 -2.97546 2.25895 -1.94612 0.16209 -0.01807 3.10863 3.12361 -0.03287 0.01780 -3.10886 -3.12186 0.03466 2.74978 -1.44515 0.64118 -0.40733 1.68093 -2.51593 3.14126 0.00996 -0.00870 -3.14000 3.13711 -0.02105 0.00507 3.13009 0.00812 -3.13210 3.13984 -0.00037 -0.98948 1.08197 -3.09405 2.16200 -2.04973 0.05743 -0.00065 3.13065 -3.12691 0.00439 1.31889 -2.88757 -0.79426 -1.83845 0.23827 2.33159 -0.00328 3.12814 3.13693 -0.01483 -0.00042 -3.13176 -3.13171 0.02014 -1.23934 0.84595 2.94945 1.89159 -2.30630 -0.20281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001609 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.361706e-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 R50 R51 R52 R53 R54 R55 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 50 50 50 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 34 16 30 17 27 17 26 38 19 20 21 42 22 46 23 28 23 29 50 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 1.0768 1.381 1.3554 1.3581 1.6164 1.3041 1.4568 1.3148 1.0107 1.6418 1.6377 1.2218 1.0869 1.0885 1.0892 1.4139 1.4107 1.395 1.5114 1.3978 1.5115 1.3908 1.088 1.3884 1.0879 1.5071 1.4189 1.4102 1.3925 1.5105 1.3998 1.5152 1.391 1.0879 1.3861 1.0878 1.507 1.0925 1.0924 1.0929 1.0936 1.0929 1.0934 1.0927 1.095 1.0933 1.0937 1.0929 1.0925 1.0946 1.0924 1.0911 1.0948 1.0936 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 14 14 14 31 31 32 13 13 13 35 35 36 17 17 17 39 39 40 19 19 19 43 43 44 20 20 20 47 47 48 23 23 23 51 51 52 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 34 34 16 30 30 17 27 27 17 26 26 16 38 38 19 20 20 21 42 42 22 46 46 23 28 28 23 29 29 22 50 50 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 130.3246 122.5163 107.1589 101.4878 133.1677 125.0912 112.449 127.693 119.8376 103.1506 115.7419 125.9312 118.3262 105.7989 117.3854 101.7045 116.5629 109.5509 104.672 107.9989 108.8821 109.3225 110.2001 110.1996 110.1911 120.1051 123.1909 116.6622 121.0791 121.6498 117.2711 120.9742 122.0101 117.0152 121.9291 119.1438 118.9271 122.0366 118.945 119.0183 117.2877 121.2234 121.4832 115.7703 127.9109 116.3168 121.2709 121.5274 117.1992 120.9804 123.4231 115.5904 122.0478 118.9599 118.9923 122.3307 118.7937 118.873 117.0517 121.1189 121.8267 111.6738 111.6517 110.692 106.4603 107.8213 108.3448 111.7368 110.7951 111.1501 108.1307 106.5872 108.2625 111.3164 110.9167 111.403 107.4985 108.1582 107.3657 111.1876 111.4792 110.7579 106.5074 108.391 108.3535 112.18 110.3593 112.4656 106.8208 107.3025 107.4242 111.0469 111.2924 111.2998 107.308 107.7171 107.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 34 34 12 12 12 15 15 15 12 12 30 30 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 42 42 18 18 18 21 21 21 18 18 46 46 18 18 18 22 22 22 19 19 28 28 20 20 29 29 21 21 21 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 34 34 34 34 34 34 16 16 16 16 30 30 30 30 30 30 17 17 17 17 17 17 17 17 38 38 38 38 38 38 19 19 19 19 20 20 20 20 21 21 21 21 42 42 42 42 42 42 22 22 22 22 46 46 46 46 46 46 23 23 23 23 23 23 23 23 50 50 50 50 50 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 34 15 34 16 30 16 30 17 27 17 27 35 36 37 35 36 37 17 26 17 26 31 32 33 31 32 33 16 38 16 38 15 38 15 38 39 40 41 39 40 41 21 42 21 42 22 46 22 46 23 28 23 28 43 44 45 43 44 45 23 29 23 29 47 48 49 47 48 49 22 50 22 50 21 50 21 50 51 52 53 51 52 -178.8639 -4.6263 1.0162 175.2538 179.1466 0.8131 -0.745 -179.0785 -1.0664 179.2207 -175.9318 4.3554 -16.867 115.1975 -131.3098 156.2266 -71.7089 41.7837 0.0904 178.5703 -170.7305 -51.0712 69.3586 11.045 130.7043 -108.8658 0.6459 -179.6182 -87.6366 89.93 139.8387 -42.5947 21.281 -161.1524 168.0364 -11.4203 -64.9648 115.5785 56.2097 -123.247 179.4214 -0.6644 1.7 -178.3858 -179.3584 0.4014 -1.714 178.0458 -0.3443 179.6513 179.7378 -0.2666 54.8186 175.4665 -64.1132 -125.2641 -4.6162 115.8042 0.3766 -179.7338 -179.3947 0.4948 -50.3122 68.7539 -170.4545 129.4567 -111.4773 9.3144 -1.037 178.1101 178.9674 -1.8855 1.0219 -178.1228 -178.8676 1.9877 157.5592 -82.7928 36.7451 -23.3297 96.3183 -144.1438 179.976 0.5648 -0.5022 -179.9134 179.7489 -1.1978 0.2948 179.348 0.4653 -179.4559 179.9011 -0.0202 -56.6761 62.0099 -177.2588 123.8898 -117.4243 3.307 -0.0388 179.372 -179.1627 0.2481 75.5549 -165.4578 -45.5189 -105.3451 13.6422 133.5812 -0.1858 179.2295 179.7354 -0.8492 -0.0256 -179.4365 -179.436 1.1531 -71.023 48.4557 168.9768 108.3642 -132.1572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 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 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 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. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 53 53 53 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 0 0 0 0 0 0 0 0 305.0557999999998 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 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624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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|5 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|6 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|7 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 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|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|46 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|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 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|51 H 1S|2S|3S|4S|5PX|5PY|5PZ|52 H 1S|2S|3S|4S|5PX|5PY|5PZ|53 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88458 0.21010 0.23717 0.19607 0.75639 0.48584 0.52447 0.47526 0.47948 0.20262 0.19094 0.28296 0.18848 0.07672 0.06351 0.12310 0.01048 0.01181 0.01328 0.01373 0.02180 0.26709 0.47219 -0.00029 -0.09039 0.01202 0.00655 0.00761 1.10476 0.88426 0.18621 0.24902 0.17637 0.78372 0.44308 0.55968 0.43037 0.53556 0.17558 0.18730 0.24254 0.69132 0.10617 -0.05976 0.04906 0.01410 0.01621 0.01234 0.02711 0.01231 1.09540 0.89593 0.26028 0.25725 0.27077 0.87075 0.59810 0.59579 0.61846 0.61666 0.34275 0.29789 0.43633 -0.38782 -0.10218 -0.08514 -0.06718 0.00977 0.00689 0.01085 0.01401 0.01455 1.09589 0.89540 0.27324 0.20739 0.25730 0.92873 0.61503 0.50194 0.58432 0.82576 0.31256 0.11951 0.36406 -0.29898 0.07178 0.04690 0.03276 0.00764 0.00800 0.01573 0.00963 0.01850 1.09534 0.89581 0.27215 0.25094 0.27384 0.86462 0.61973 0.58491 0.62442 0.64083 0.37770 0.28578 0.43232 -0.31463 -0.01849 0.15116 0.00553 0.00852 0.00480 0.00900 0.01002 0.01409 1.13178 0.85476 0.16583 0.16221 0.17421 0.59294 0.38218 0.37505 0.39775 0.18963 0.13027 0.13370 0.20617 -0.06733 0.27904 0.13410 -0.02951 0.01822 0.01827 0.02910 0.01852 0.02737 1.10434 0.88489 0.23604 0.17447 0.22929 0.74091 0.55678 0.44277 0.54501 0.50570 0.35634 0.12673 0.32943 0.04375 0.01630 -0.02311 0.00662 0.00730 0.00964 0.01520 0.01873 0.00569 0.26941 0.46767 0.02076 -0.00367 0.01246 0.00313 0.00647 0.26996 0.47220 0.02660 -0.00413 0.00513 0.00681 0.01013 0.26994 0.46892 0.02010 -0.00337 0.00935 0.00361 0.00900 1.10454 0.88466 0.23273 0.17338 0.21704 0.74873 0.53827 0.42911 0.49928 0.55826 0.29136 0.34210 0.20109 -0.18507 -0.09533 -0.10015 -0.11094 0.01307 0.01805 0.00983 0.00764 0.00761 1.10450 0.88473 0.23281 0.17587 0.21740 0.75612 0.52529 0.44029 0.50930 0.41816 0.17946 0.33700 0.23338 -0.16906 -0.02325 0.00014 -0.10753 0.01907 0.01964 0.01026 0.01188 0.01196 1.10450 0.88472 0.22606 0.18006 0.22023 0.75528 0.51873 0.44469 0.51103 0.42317 0.21135 0.33055 0.22888 -0.08447 0.03182 -0.01397 -0.09359 0.01719 0.02178 0.01022 0.01122 0.01247 1.10438 0.88464 0.22891 0.18802 0.22489 0.75201 0.51476 0.46140 0.50920 0.45599 0.20323 0.34797 0.24073 0.07665 0.03414 0.10153 0.11470 0.01189 0.02068 0.00705 0.00910 0.00874 1.10438 0.88464 0.23454 0.18657 0.22044 0.75252 0.52268 0.45950 0.50237 0.45354 0.15203 0.36952 0.26968 -0.01643 0.08359 0.06381 0.15199 0.01263 0.01675 0.00763 0.00977 0.01069 1.10442 0.88480 0.22093 0.17986 0.23309 0.75629 0.51494 0.44917 0.52644 0.39676 0.21489 0.33228 0.21844 -0.26950 0.11589 -0.03975 -0.25150 0.01815 0.02111 0.01187 0.01111 0.01188 1.10456 0.88465 0.20443 0.21296 0.20352 0.75230 0.48208 0.49971 0.48582 0.53759 0.23187 0.24734 0.30521 -0.15510 -0.04370 0.05000 0.03683 0.01081 0.01018 0.00993 0.01322 0.01195 1.10450 0.88474 0.20227 0.21896 0.20459 0.75663 0.48615 0.50535 0.48581 0.42507 0.27125 0.21616 0.25257 0.01326 -0.05683 -0.05120 -0.10620 0.01434 0.01156 0.01515 0.01532 0.01607 1.10448 0.88476 0.21165 0.20710 0.20816 0.75370 0.49561 0.49359 0.49019 0.41429 0.24491 0.25991 0.26014 -0.17171 -0.09352 -0.12887 -0.07916 0.01533 0.01257 0.01299 0.01410 0.01741 1.10438 0.88463 0.21524 0.21360 0.21300 0.75251 0.49718 0.49411 0.49480 0.46159 0.24826 0.29746 0.24306 -0.07445 0.03444 0.03429 0.04844 0.01278 0.01181 0.00963 0.01121 0.01220 1.10439 0.88463 0.20693 0.22484 0.20963 0.75312 0.48437 0.50910 0.49032 0.44755 0.31388 0.21318 0.26973 -0.03273 0.07965 0.13636 0.14945 0.00992 0.01032 0.01312 0.01262 0.01182 1.10441 0.88480 0.21393 0.21969 0.20098 0.75611 0.49957 0.50841 0.48406 0.39435 0.25817 0.23851 0.26592 -0.24574 -0.13555 0.11878 0.00647 0.01321 0.01322 0.01526 0.01674 0.01569 0.26414 0.50540 0.33991 0.09866 0.00221 0.00489 0.00509 0.26436 0.38108 -0.10211 -0.02246 0.01081 0.01766 0.00874 0.27359 0.49360 0.07460 -0.04165 0.00505 0.00761 0.01206 0.27357 0.49393 0.07526 -0.04587 0.00860 0.00596 0.01013 0.27350 0.49465 0.07077 -0.04798 0.00701 0.01210 0.00556 0.27383 0.49492 0.07925 -0.03065 0.01143 0.00580 0.00758 1.10425 0.88490 0.21638 0.21881 0.21147 0.73446 0.51650 0.51730 0.50747 0.46207 0.28717 0.36727 0.28367 -0.02881 0.04611 0.05824 -0.01348 0.00668 0.01080 0.01177 0.00695 0.00916 0.27292 0.48149 0.10847 -0.01107 0.01138 0.00640 0.00539 0.26989 0.46739 0.02808 0.00464 0.00572 0.01165 0.00601 0.27301 0.48448 0.06833 -0.02520 0.00612 0.00768 0.00870 1.10426 0.88490 0.21924 0.21661 0.20973 0.73518 0.51577 0.51642 0.50630 0.46865 0.34446 0.33972 0.25913 0.08145 0.05061 0.01165 -0.00068 0.00918 0.01417 0.00683 0.00977 0.00582 0.27177 0.48368 0.06532 -0.02250 0.01019 0.00652 0.00596 0.27308 0.48523 0.07180 -0.00112 0.00949 0.00506 0.00794 0.27061 0.47449 0.05571 0.00518 0.00575 0.01243 0.00478 1.10425 0.88502 0.21008 0.21687 0.21901 0.73274 0.51228 0.51539 0.51740 0.47697 0.22958 0.34099 0.34171 0.10114 0.00989 0.02989 0.02852 0.00648 0.00846 0.01022 0.00834 0.01136 0.27146 0.48469 0.06244 0.00239 0.00462 0.00936 0.00868 0.26963 0.48463 0.03253 -0.01042 0.00735 0.00941 0.00595 0.27129 0.48461 0.06244 0.00371 0.00609 0.00603 0.01053 1.10425 0.88490 0.21290 0.21669 0.21747 0.73420 0.51328 0.51135 0.51767 0.46603 0.28170 0.34859 0.32288 0.09705 -0.00960 0.10063 0.03756 0.01355 0.00616 0.00510 0.00886 0.01134 0.27063 0.47677 0.06559 -0.04789 0.00504 0.00502 0.01319 0.26973 0.47131 0.03325 -0.02005 0.00984 0.00874 0.00508 0.27306 0.48534 0.06315 -0.00563 0.00537 0.01124 0.00590 1.10426 0.88491 0.21519 0.21237 0.21826 0.73413 0.51070 0.51187 0.51386 0.47404 0.32883 0.26294 0.36632 0.07385 -0.00476 -0.00105 0.07854 0.00764 0.01363 0.00493 0.00729 0.01237 0.27195 0.48469 0.04550 -0.01643 0.00748 0.00488 0.01034 0.27267 0.47994 0.05551 -0.02688 0.00783 0.00516 0.00957 0.27322 0.47647 0.08807 0.03606 0.00844 0.00968 0.00540 1.10425 0.88502 0.21732 0.21625 0.21231 0.73262 0.51657 0.51681 0.51172 0.47913 0.32830 0.31721 0.26965 0.11537 0.02831 0.04304 -0.00047 0.00594 0.01262 0.01094 0.00382 0.01158 0.26990 0.48532 0.03622 -0.00481 0.00710 0.00989 0.00569 0.27087 0.48358 0.05786 0.00123 0.00889 0.00607 0.00768 0.27165 0.48519 0.06155 -0.00213 0.00816 0.00686 0.00761 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 46 47 48 49 50 51 52 53 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.553154 0.325216 -0.827314 0.429894 0.106944 -0.088398 -0.324258 -0.332804 0.223772 0.213299 0.222441 0.214766 0.212570 0.048102 -0.500610 -0.452836 0.338418 -0.096171 0.114474 0.372370 -0.220176 -0.502190 0.153008 -0.220300 0.441911 0.175138 0.178414 0.184407 0.157835 -0.419148 0.125024 0.206620 0.176877 -0.509165 0.179057 0.148520 0.171045 -0.516587 0.156363 0.200926 0.155310 -0.602568 0.211663 0.222103 0.161564 -0.530134 0.191593 0.196215 0.102662 -0.538315 0.190687 0.163820 0.161103 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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|5 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|6 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|7 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 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|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|46 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|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 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|51 H 1S|2S|3S|4S|5PX|5PY|5PZ|52 H 1S|2S|3S|4S|5PX|5PY|5PZ|53 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88458 0.21010 0.23717 0.19607 0.75639 0.48584 0.52447 0.47526 0.47948 0.20262 0.19094 0.28296 0.18848 0.07672 0.06351 0.12310 0.01048 0.01181 0.01328 0.01373 0.02180 0.26709 0.47219 -0.00029 -0.09039 0.01202 0.00655 0.00761 1.10476 0.88426 0.18621 0.24902 0.17637 0.78372 0.44308 0.55968 0.43037 0.53556 0.17558 0.18730 0.24254 0.69132 0.10617 -0.05976 0.04906 0.01410 0.01621 0.01234 0.02711 0.01231 1.09540 0.89593 0.26028 0.25725 0.27077 0.87075 0.59810 0.59579 0.61846 0.61666 0.34275 0.29789 0.43633 -0.38782 -0.10218 -0.08514 -0.06718 0.00977 0.00689 0.01085 0.01401 0.01455 1.09589 0.89540 0.27324 0.20739 0.25730 0.92873 0.61503 0.50194 0.58432 0.82576 0.31256 0.11951 0.36406 -0.29898 0.07178 0.04690 0.03276 0.00764 0.00800 0.01573 0.00963 0.01850 1.09534 0.89581 0.27215 0.25094 0.27384 0.86462 0.61973 0.58491 0.62442 0.64083 0.37770 0.28578 0.43232 -0.31463 -0.01849 0.15116 0.00553 0.00852 0.00480 0.00900 0.01002 0.01409 1.13178 0.85476 0.16583 0.16221 0.17421 0.59294 0.38218 0.37505 0.39775 0.18963 0.13027 0.13370 0.20617 -0.06733 0.27904 0.13410 -0.02951 0.01822 0.01827 0.02910 0.01852 0.02737 1.10434 0.88489 0.23604 0.17447 0.22929 0.74091 0.55678 0.44277 0.54501 0.50570 0.35634 0.12673 0.32943 0.04375 0.01630 -0.02311 0.00662 0.00730 0.00964 0.01520 0.01873 0.00569 0.26941 0.46767 0.02076 -0.00367 0.01246 0.00313 0.00647 0.26996 0.47220 0.02660 -0.00413 0.00513 0.00681 0.01013 0.26994 0.46892 0.02010 -0.00337 0.00935 0.00361 0.00900 1.10454 0.88466 0.23273 0.17338 0.21704 0.74873 0.53827 0.42911 0.49928 0.55826 0.29136 0.34210 0.20109 -0.18507 -0.09533 -0.10015 -0.11094 0.01307 0.01805 0.00983 0.00764 0.00761 1.10450 0.88473 0.23281 0.17587 0.21740 0.75612 0.52529 0.44029 0.50930 0.41816 0.17946 0.33700 0.23338 -0.16906 -0.02325 0.00014 -0.10753 0.01907 0.01964 0.01026 0.01188 0.01196 1.10450 0.88472 0.22606 0.18006 0.22023 0.75528 0.51873 0.44469 0.51103 0.42317 0.21135 0.33055 0.22888 -0.08447 0.03182 -0.01397 -0.09359 0.01719 0.02178 0.01022 0.01122 0.01247 1.10438 0.88464 0.22891 0.18802 0.22489 0.75201 0.51476 0.46140 0.50920 0.45599 0.20323 0.34797 0.24073 0.07665 0.03414 0.10153 0.11470 0.01189 0.02068 0.00705 0.00910 0.00874 1.10438 0.88464 0.23454 0.18657 0.22044 0.75252 0.52268 0.45950 0.50237 0.45354 0.15203 0.36952 0.26968 -0.01643 0.08359 0.06381 0.15199 0.01263 0.01675 0.00763 0.00977 0.01069 1.10442 0.88480 0.22093 0.17986 0.23309 0.75629 0.51494 0.44917 0.52644 0.39676 0.21489 0.33228 0.21844 -0.26950 0.11589 -0.03975 -0.25150 0.01815 0.02111 0.01187 0.01111 0.01188 1.10456 0.88465 0.20443 0.21296 0.20352 0.75230 0.48208 0.49971 0.48582 0.53759 0.23187 0.24734 0.30521 -0.15510 -0.04370 0.05000 0.03683 0.01081 0.01018 0.00993 0.01322 0.01195 1.10450 0.88474 0.20227 0.21896 0.20459 0.75663 0.48615 0.50535 0.48581 0.42507 0.27125 0.21616 0.25257 0.01326 -0.05683 -0.05120 -0.10620 0.01434 0.01156 0.01515 0.01532 0.01607 1.10448 0.88476 0.21165 0.20710 0.20816 0.75370 0.49561 0.49359 0.49019 0.41429 0.24491 0.25991 0.26014 -0.17171 -0.09352 -0.12887 -0.07916 0.01533 0.01257 0.01299 0.01410 0.01741 1.10438 0.88463 0.21524 0.21360 0.21300 0.75251 0.49718 0.49411 0.49480 0.46159 0.24826 0.29746 0.24306 -0.07445 0.03444 0.03429 0.04844 0.01278 0.01181 0.00963 0.01121 0.01220 1.10439 0.88463 0.20693 0.22484 0.20963 0.75312 0.48437 0.50910 0.49032 0.44755 0.31388 0.21318 0.26973 -0.03273 0.07965 0.13636 0.14945 0.00992 0.01032 0.01312 0.01262 0.01182 1.10441 0.88480 0.21393 0.21969 0.20098 0.75611 0.49957 0.50841 0.48406 0.39435 0.25817 0.23851 0.26592 -0.24574 -0.13555 0.11878 0.00647 0.01321 0.01322 0.01526 0.01674 0.01569 0.26414 0.50540 0.33991 0.09866 0.00221 0.00489 0.00509 0.26436 0.38108 -0.10211 -0.02246 0.01081 0.01766 0.00874 0.27359 0.49360 0.07460 -0.04165 0.00505 0.00761 0.01206 0.27357 0.49393 0.07526 -0.04587 0.00860 0.00596 0.01013 0.27350 0.49465 0.07077 -0.04798 0.00701 0.01210 0.00556 0.27383 0.49492 0.07925 -0.03065 0.01143 0.00580 0.00758 1.10425 0.88490 0.21638 0.21881 0.21147 0.73446 0.51650 0.51730 0.50747 0.46207 0.28717 0.36727 0.28367 -0.02881 0.04611 0.05824 -0.01348 0.00668 0.01080 0.01177 0.00695 0.00916 0.27292 0.48149 0.10847 -0.01107 0.01138 0.00640 0.00539 0.26989 0.46739 0.02808 0.00464 0.00572 0.01165 0.00601 0.27301 0.48448 0.06833 -0.02520 0.00612 0.00768 0.00870 1.10426 0.88490 0.21924 0.21661 0.20973 0.73518 0.51577 0.51642 0.50630 0.46865 0.34446 0.33972 0.25913 0.08145 0.05061 0.01165 -0.00068 0.00918 0.01417 0.00683 0.00977 0.00582 0.27177 0.48368 0.06532 -0.02250 0.01019 0.00652 0.00596 0.27308 0.48523 0.07180 -0.00112 0.00949 0.00506 0.00794 0.27061 0.47449 0.05571 0.00518 0.00575 0.01243 0.00478 1.10425 0.88502 0.21008 0.21687 0.21901 0.73274 0.51228 0.51539 0.51740 0.47697 0.22958 0.34099 0.34171 0.10114 0.00989 0.02989 0.02852 0.00648 0.00846 0.01022 0.00834 0.01136 0.27146 0.48469 0.06244 0.00239 0.00462 0.00936 0.00868 0.26963 0.48463 0.03253 -0.01042 0.00735 0.00941 0.00595 0.27129 0.48461 0.06244 0.00371 0.00609 0.00603 0.01053 1.10425 0.88490 0.21290 0.21669 0.21747 0.73420 0.51328 0.51135 0.51767 0.46603 0.28170 0.34859 0.32288 0.09705 -0.00960 0.10063 0.03756 0.01355 0.00616 0.00510 0.00886 0.01134 0.27063 0.47677 0.06559 -0.04789 0.00504 0.00502 0.01319 0.26973 0.47131 0.03325 -0.02005 0.00984 0.00874 0.00508 0.27306 0.48534 0.06315 -0.00563 0.00537 0.01124 0.00590 1.10426 0.88491 0.21519 0.21237 0.21826 0.73413 0.51070 0.51187 0.51386 0.47404 0.32883 0.26294 0.36632 0.07385 -0.00476 -0.00105 0.07854 0.00764 0.01363 0.00493 0.00729 0.01237 0.27195 0.48469 0.04550 -0.01643 0.00748 0.00488 0.01034 0.27267 0.47994 0.05551 -0.02688 0.00783 0.00516 0.00957 0.27322 0.47647 0.08807 0.03606 0.00844 0.00968 0.00540 1.10425 0.88502 0.21732 0.21625 0.21231 0.73262 0.51657 0.51681 0.51172 0.47913 0.32830 0.31721 0.26965 0.11537 0.02831 0.04304 -0.00047 0.00594 0.01262 0.01094 0.00382 0.01158 0.26990 0.48532 0.03622 -0.00481 0.00710 0.00989 0.00569 0.27087 0.48358 0.05786 0.00123 0.00889 0.00607 0.00768 0.27165 0.48519 0.06155 -0.00213 0.00816 0.00686 0.00761 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 46 47 48 49 50 51 52 53 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.553154 0.325216 -0.827314 0.429894 0.106944 -0.088398 -0.324258 -0.332805 0.223772 0.213299 0.222441 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0.00949 0.27321 0.47664 0.08842 0.03568 0.00841 0.00974 0.00538 1.10425 0.88502 0.21725 0.21626 0.21237 0.73257 0.51623 0.51688 0.51210 0.47971 0.32771 0.31763 0.26937 0.11743 0.02632 0.04207 -0.00299 0.00614 0.01307 0.01029 0.00501 0.01038 0.27001 0.48515 0.03753 -0.00430 0.00658 0.01044 0.00565 0.27072 0.48373 0.05467 0.00039 0.00883 0.00572 0.00809 0.27168 0.48539 0.06125 -0.00104 0.00877 0.00667 0.00720 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 46 47 48 49 50 51 52 53 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.545414 0.327122 -0.840407 0.426440 0.105514 -0.090809 -0.352321 -0.332284 0.224272 0.213407 0.221680 0.225650 0.217070 0.037185 -0.444646 -0.496987 0.322250 -0.090415 0.141516 0.364227 -0.147379 -0.545636 0.091921 -0.214957 0.441596 0.174509 0.177983 0.183754 0.157407 -0.419025 0.122831 0.209444 0.177099 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Gaussian 16 GINC-IRENE3783 ZOUBRITL QHBtriMePh-H2 ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 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 0 0 0 0 0 0 0 0 305.0557999999998 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/ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBtriMePh-H2_restart2.log NProcShared=64 Mem=60GB OldChk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBtriMePh/H2/QHBtriMePh- Chk=QHBtriMePh-H2_restart2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=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=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 QHBtriMePh-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBtriMePh-H2_restart2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 35 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00016 0.00021 0.00061 0.00153 0.00254 0.00338 0.00417 0.00519 0.00920 0.01119 0.01234 0.01349 0.01365 0.01487 0.01512 0.01623 0.01657 0.01853 0.01872 0.01950 0.02001 0.02126 0.02173 0.02187 0.02263 0.02327 0.02388 0.02409 0.02500 0.02987 0.03377 0.04235 0.04578 0.05147 0.05530 0.05618 0.05724 0.05755 0.05790 0.05801 0.05804 0.05843 0.05864 0.05899 0.05929 0.05932 0.05991 0.06055 0.06083 0.06169 0.09439 0.10566 0.11996 0.12032 0.12060 0.12132 0.12223 0.12279 0.12321 0.12386 0.12441 0.12844 0.12882 0.13749 0.13908 0.14125 0.14257 0.14290 0.14455 0.14495 0.14610 0.14716 0.14722 0.15042 0.15175 0.15441 0.15574 0.15826 0.16156 0.17498 0.17883 0.17964 0.18180 0.18196 0.18327 0.18470 0.19121 0.19253 0.19350 0.19833 0.20529 0.20854 0.21006 0.22121 0.22766 0.25230 0.25738 0.25772 0.27273 0.28169 0.28379 0.31362 0.31572 0.32531 0.32553 0.33151 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-0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00006 0.00001 0.00004 0.00001 0.00003 0.00001 0.00003 0.00003 0.00005 0.00004 0.00003 0.00004 0.00003 -0.00000 -0.00003 0.00009 0.00005 0.00010 0.00012 0.00008 0.00013 -0.00000 -0.00002 -0.00004 -0.00006 -0.00007 -0.00009 -0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00006 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00011 -0.00011 -0.00011 -0.00008 -0.00008 -0.00008 0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00006 -0.00003 -0.00005 -0.00008 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00040 0.00041 0.00040 0.00041 0.00043 0.00042 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00009 0.00002 0.00009 -0.00003 -0.00009 -0.00002 -0.00008 0.00062 0.00061 0.00059 0.00068 0.00068 0.00065 2.03481 2.60965 2.56156 2.56638 3.05338 2.46427 2.75301 2.48452 1.91000 3.10175 3.09391 2.30894 2.05400 2.05684 2.05849 2.67157 2.66632 2.63679 2.85653 2.64136 2.85662 2.62751 2.05595 2.62412 2.05593 2.84812 2.68053 2.66513 2.63203 2.85419 2.64466 2.86353 2.62843 2.05589 2.62012 2.05581 2.84795 2.06431 2.06429 2.06531 2.06677 2.06533 2.06604 2.06515 2.06935 2.06566 2.06659 2.06573 2.06459 2.06852 2.06420 2.06187 2.06933 2.06626 2.06478 2.27473 2.13830 1.87015 1.77147 2.32455 2.18230 1.96246 2.22898 2.09124 1.80058 2.01993 2.19797 2.06528 1.85021 2.04815 1.77231 2.03499 1.90906 1.82799 1.88511 1.90016 1.90757 1.92386 1.92370 1.92282 2.09406 2.15263 2.03585 2.11377 2.12338 2.04603 2.11105 2.13088 2.04124 2.12765 2.07893 2.07660 2.13038 2.07608 2.07673 2.04701 2.11660 2.11947 2.02174 2.23031 2.03112 2.11654 2.11904 2.04753 2.11089 2.15509 2.01705 2.12913 2.07669 2.07736 2.13480 2.07427 2.07404 2.04386 2.11488 2.12438 1.94909 1.94977 1.93093 1.85905 1.88198 1.88979 1.94947 1.93256 1.94228 1.88684 1.86014 1.88963 1.94357 1.93539 1.94374 1.87551 1.88823 1.87442 1.94024 1.94441 1.93463 1.85791 1.89256 1.89138 1.95836 1.92500 1.96327 1.86475 1.87259 1.87504 1.93831 1.94207 1.94263 1.87314 1.87860 1.88615 -3.12274 -0.08672 0.01682 3.05285 3.12759 0.02050 -0.01217 -3.11925 -0.01782 3.12889 -3.06544 0.08127 -0.28111 2.02766 -2.27544 2.73403 -1.24038 0.73971 0.00124 3.11137 -2.96004 -0.87099 1.23005 0.21831 2.30736 -1.87478 0.01096 -3.13534 -1.51163 1.58986 2.45547 -0.72622 0.38666 -2.79504 2.92583 -0.21036 -1.13526 2.01174 0.97705 -2.15914 3.13699 -0.00309 0.03288 -3.10720 -3.13626 -0.00005 -0.03353 3.10268 -0.00669 3.13582 3.13345 -0.00722 0.95612 3.06003 -1.12054 -2.18401 -0.08010 2.02251 0.00813 -3.13630 -3.12835 0.01041 -0.87134 1.20873 -2.96771 2.26508 -1.93804 0.16870 -0.01961 3.10667 3.12106 -0.03584 0.01892 -3.10734 -3.11984 0.03709 2.69190 -1.50373 0.58256 -0.46564 1.62192 -2.57498 3.13888 0.01152 -0.00747 -3.13484 3.13944 -0.02227 0.00327 3.12475 0.00863 -3.12985 3.13655 -0.00193 -0.97656 1.09258 -3.08293 2.17872 -2.03532 0.07236 0.00002 3.12895 -3.12297 0.00596 1.33178 -2.87468 -0.78171 -1.82894 0.24779 2.34076 -0.00496 3.12470 3.13352 -0.02000 0.00068 -3.12891 -3.12826 0.02534 -1.32411 0.76139 2.86629 1.80499 -2.39269 -0.28779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001333 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.575894e-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 R50 R51 R52 R53 R54 R55 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 50 50 50 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 34 16 30 17 27 17 26 38 19 20 21 42 22 46 23 28 23 29 50 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 1.0768 1.381 1.3555 1.3581 1.6158 1.304 1.4568 1.3147 1.0107 1.6414 1.6372 1.2218 1.0869 1.0884 1.0893 1.4137 1.411 1.3953 1.5116 1.3977 1.5117 1.3904 1.088 1.3886 1.088 1.5072 1.4185 1.4103 1.3928 1.5104 1.3995 1.5153 1.3909 1.0879 1.3865 1.0879 1.5071 1.0924 1.0924 1.0929 1.0937 1.0929 1.0933 1.0928 1.0951 1.0931 1.0936 1.0931 1.0925 1.0946 1.0923 1.0911 1.095 1.0934 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 14 14 14 31 31 32 13 13 13 35 35 36 17 17 17 39 39 40 19 19 19 43 43 44 20 20 20 47 47 48 23 23 23 51 51 52 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 34 34 16 30 30 17 27 27 17 26 26 16 38 38 19 20 20 21 42 42 22 46 46 23 28 28 23 29 29 22 50 50 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 130.3332 122.515 107.1517 101.4979 133.1871 125.0362 112.4407 127.7108 119.8198 103.1657 115.7333 125.9341 118.332 106.0082 117.3492 101.5464 116.5969 109.3814 104.7365 108.0098 108.8716 109.295 110.2303 110.22 110.1675 119.9803 123.3368 116.6457 121.1104 121.661 117.2285 120.9543 122.0917 116.9533 121.9052 119.1141 118.9807 122.0617 118.9506 118.9875 117.2849 121.2729 121.4362 115.8378 127.7869 116.3746 121.2684 121.4122 117.3146 120.9453 123.477 115.5685 121.9906 118.9856 119.0236 122.315 118.8471 118.834 117.1044 121.1737 121.7182 111.6758 111.7141 110.6332 106.5162 107.829 108.276 111.6968 110.7274 111.2837 108.1079 106.5785 108.2681 111.3583 110.8897 111.3684 107.4584 108.1875 107.397 111.1683 111.4069 110.846 106.45 108.4357 108.3677 112.2054 110.2944 112.4863 106.843 107.2919 107.4325 111.0567 111.2729 111.3042 107.3229 107.6351 108.0691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 34 34 12 12 12 15 15 15 12 12 30 30 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 42 42 18 18 18 21 21 21 18 18 46 46 18 18 18 22 22 22 19 19 28 28 20 20 29 29 21 21 21 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 34 34 34 34 34 34 16 16 16 16 30 30 30 30 30 30 17 17 17 17 17 17 17 17 38 38 38 38 38 38 19 19 19 19 20 20 20 20 21 21 21 21 42 42 42 42 42 42 22 22 22 22 46 46 46 46 46 46 23 23 23 23 23 23 23 23 50 50 50 50 50 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 34 15 34 16 30 16 30 17 27 17 27 35 36 37 35 36 37 17 26 17 26 31 32 33 31 32 33 16 38 16 38 15 38 15 38 39 40 41 39 40 41 21 42 21 42 22 46 22 46 23 28 23 28 43 44 45 43 44 45 23 29 23 29 47 48 49 47 48 49 22 50 22 50 21 50 21 50 51 52 53 51 52 -178.9178 -4.9664 0.9643 174.9157 179.196 1.1713 -0.6974 -178.7221 -1.0216 179.2706 -175.6374 4.6548 -16.1083 116.1738 -130.3751 156.6468 -71.0712 42.38 0.0712 178.2701 -169.603 -49.9072 70.471 12.5014 132.1973 -107.4246 0.6281 -179.6407 -86.6076 91.0956 140.6924 -41.6045 22.1566 -160.1402 167.638 -12.0519 -65.0469 115.2632 55.9804 -123.7095 179.7353 -0.1798 1.8822 -178.033 -179.6941 -0.0012 -1.9199 177.7729 -0.3823 179.6691 179.5364 -0.4121 54.7882 175.3335 -64.1954 -125.1301 -4.5848 115.8863 0.4656 -179.6965 -179.2424 0.5954 -49.9222 69.2585 -170.0357 129.7823 -111.037 9.6688 -1.1236 177.9984 178.8251 -2.0529 1.0835 -178.037 -178.7543 2.1252 154.2118 -86.1811 33.3554 -26.7027 92.9044 -147.5592 179.8463 0.6624 -0.4272 -179.6111 179.8752 -1.2779 0.1867 179.0336 0.4943 -179.3274 179.7105 -0.1113 -55.9541 62.5995 -176.64 124.8309 -116.6154 4.1451 0.0008 179.276 -178.9331 0.3421 76.3061 -164.7059 -44.7875 -104.7902 14.1979 134.1162 -0.2854 179.0273 179.5363 -1.151 0.0403 -179.2684 -179.235 1.4563 -75.9014 43.5896 164.1925 103.3794 -137.1296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this 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0.11917 0.00667 0.01321 0.01323 0.01527 0.01675 0.01569 0.26417 0.50566 0.34052 0.09765 0.00221 0.00489 0.00510 0.26435 0.38107 -0.10214 -0.02248 0.01082 0.01765 0.00874 0.27358 0.49355 0.07447 -0.04177 0.00505 0.00761 0.01205 0.27356 0.49391 0.07512 -0.04598 0.00860 0.00596 0.01014 0.27349 0.49458 0.07067 -0.04805 0.00701 0.01210 0.00556 0.27383 0.49484 0.07909 -0.03074 0.01143 0.00580 0.00759 1.10426 0.88490 0.21639 0.21882 0.21149 0.73439 0.51642 0.51723 0.50748 0.46284 0.28763 0.36753 0.28401 -0.02709 0.04630 0.05829 -0.01313 0.00668 0.01081 0.01177 0.00695 0.00917 0.27290 0.48121 0.10776 -0.01096 0.01138 0.00639 0.00539 0.26988 0.46724 0.02804 0.00457 0.00572 0.01164 0.00600 0.27301 0.48437 0.06825 -0.02504 0.00612 0.00767 0.00871 1.10427 0.88490 0.21924 0.21662 0.20974 0.73513 0.51577 0.51640 0.50632 0.46921 0.34478 0.33967 0.25930 0.08213 0.05055 0.01170 -0.00063 0.00918 0.01417 0.00683 0.00977 0.00582 0.27174 0.48351 0.06514 -0.02251 0.01019 0.00652 0.00596 0.27308 0.48518 0.07173 -0.00117 0.00949 0.00506 0.00794 0.27061 0.47438 0.05583 0.00526 0.00575 0.01241 0.00478 1.10425 0.88502 0.21007 0.21687 0.21903 0.73275 0.51231 0.51536 0.51744 0.47711 0.22952 0.34102 0.34175 0.10142 0.00988 0.02984 0.02852 0.00647 0.00846 0.01021 0.00835 0.01136 0.27144 0.48466 0.06235 0.00239 0.00462 0.00936 0.00867 0.26964 0.48464 0.03253 -0.01042 0.00735 0.00941 0.00596 0.27128 0.48458 0.06236 0.00370 0.00608 0.00603 0.01053 1.10425 0.88490 0.21291 0.21670 0.21748 0.73420 0.51328 0.51140 0.51766 0.46599 0.28184 0.34845 0.32302 0.09635 -0.00917 0.10021 0.03762 0.01355 0.00616 0.00510 0.00886 0.01135 0.27059 0.47670 0.06541 -0.04798 0.00504 0.00502 0.01318 0.26979 0.47123 0.03384 -0.01985 0.00983 0.00875 0.00508 0.27308 0.48529 0.06314 -0.00565 0.00537 0.01125 0.00590 1.10426 0.88491 0.21521 0.21237 0.21826 0.73416 0.51074 0.51185 0.51389 0.47378 0.32872 0.26302 0.36630 0.07241 -0.00457 -0.00087 0.07831 0.00764 0.01364 0.00492 0.00728 0.01238 0.27197 0.48463 0.04559 -0.01632 0.00748 0.00488 0.01035 0.27269 0.47993 0.05552 -0.02687 0.00782 0.00516 0.00958 0.27325 0.47641 0.08813 0.03596 0.00844 0.00968 0.00540 1.10425 0.88502 0.21732 0.21626 0.21231 0.73264 0.51654 0.51683 0.51173 0.47914 0.32831 0.31723 0.26964 0.11573 0.02830 0.04314 -0.00039 0.00594 0.01263 0.01094 0.00382 0.01158 0.26990 0.48529 0.03620 -0.00481 0.00710 0.00989 0.00569 0.27088 0.48357 0.05789 0.00123 0.00888 0.00607 0.00768 0.27164 0.48518 0.06147 -0.00213 0.00817 0.00686 0.00761 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 46 47 48 49 50 51 52 53 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H -0.551246 0.324933 -0.826602 0.430285 0.106989 -0.088342 -0.320743 -0.332872 0.223867 0.213228 0.222452 0.211598 0.213963 0.049932 -0.500660 -0.452473 0.337588 -0.096739 0.113238 0.371978 -0.220347 -0.502168 0.151239 -0.220193 0.441986 0.175467 0.178684 0.184645 0.158161 -0.423135 0.125939 0.206888 0.176899 -0.510847 0.179467 0.148681 0.170983 -0.517015 0.156523 0.200892 0.155435 -0.602106 0.212045 0.221352 0.161617 -0.528623 0.191414 0.196183 0.102718 -0.538899 0.190738 0.163794 0.161210 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 86 87 88 89 90 91 92 93 94 95 O O O O O V V V V V -0.326403 -0.294684 -0.292258 -0.283599 -0.273818 0.005923 0.031515 0.045095 0.046260 0.047849 1.395569 1.138973 1.149968 1.225719 1.202121 1.969670 0.154391 0.155308 0.180404 0.186718 1.001631626635D+03 -4.2451 7.8596 -4.8620 10.1702 -184.6181 -134.3876 -166.9104 23.0859 -21.0897 7.6879 -22.6460 27.5844 -4.9384 23.0859 -21.0897 7.6879 -2096.4188 261.1638 -1157.2362 -593.0801 128.6705 -467.8428 -695.4068 76.0501 -376.0082 26.4781 -22249.6721 -3517.9579 -8997.7389 624.4887 -4789.2010 534.8579 1430.3332 -4516.2582 1505.4112 -4126.5082 -5239.7740 -2074.8740 616.6693 -1426.7105 207.9420 0 -1006.1197355 5.702E-9 1.174E-6 -16.8367748,20.5083421,-3.6715673,17.1638293,-15.6796482,5.715734 C01 [X(C21H28B1N3)] -1.670151 3.0922199 -1.9128601 0.000002808 0.000000430 0.000000183 -0.000001408 -0.000001194 0.000000658 0.000001842 -0.000002319 -0.000002105 -0.000001511 0.000001101 0.000000363 -0.000002385 -0.000000241 -0.000000910 -0.000000080 -0.000000372 -0.000000610 0.000000997 0.000001535 0.000001219 0.000005774 0.000002804 0.000000007 -0.000001107 -0.000001287 0.000000744 -0.000002956 -0.000001891 -0.000000368 -0.000000594 -0.000000968 -0.000002149 -0.000000541 -0.000003244 0.000000853 -0.000000345 -0.000001145 0.000000695 0.000000683 0.000000777 0.000000798 0.000000883 -0.000000855 -0.000000537 -0.000000489 0.000000587 -0.000000086 0.000000167 0.000000614 -0.000000099 0.000001683 -0.000002600 -0.000001515 0.000000329 0.000003021 -0.000000853 -0.000002177 0.000000471 0.000002218 -0.000000897 -0.000000733 0.000001317 0.000000282 0.000001307 -0.000001563 0.000001443 -0.000002528 -0.000000778 0.000000040 0.000000419 0.000001539 -0.000000694 -0.000000390 0.000000301 0.000000192 0.000000577 0.000000167 0.000000140 0.000000080 -0.000000476 0.000000258 -0.000000050 0.000000486 -0.000000218 0.000000291 0.000000710 0.000000395 0.000001381 0.000000363 0.000000423 -0.000000455 -0.000001153 -0.000001264 -0.000001332 -0.000001011 0.000000065 0.000000930 0.000000115 -0.000000331 0.000000077 0.000000216 -0.000000929 0.000000201 0.000000151 0.000000084 -0.000000094 -0.000000480 0.000000435 -0.000000330 -0.000000754 -0.000000518 0.000000332 0.000000414 -0.000000021 0.000000543 -0.000000133 0.000000617 -0.000000186 -0.000000546 0.000000215 -0.000000116 -0.000000629 0.000001557 -0.000000994 0.000000559 -0.000001311 0.000000719 -0.000001753 -0.000000227 0.000001804 0.000000281 0.000000436 -0.000000666 0.000000114 0.000000600 0.000000015 0.000001866 -0.000000738 0.000000702 -0.000000671 -0.000000313 0.000000233 -0.000000205 -0.000001723 0.000001092 0.000000623 -0.000000711 0.000000841 -0.000000406 0.000000517 0.000000026 -0.000000094 0.000000905 0.000000288 0.000001072 -0.000000279 0.000000793 0.000001850 305.0557999999998 AuxInfo=1/0/N:38,50,30,34,42,46,8,16,15,21,22,1,17,23,14,13,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.2/rA:53nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s15;s21;s22;s14;s30;s30;s30;s13;s34;s34;s34;s17;s38;s38;s38;s19;s42;s42;s42;s20;s46;s46;s46;s23;s50;s50;s50;/rC:3.3682,1.8569,.9654;4.1671,2.4439,1.3856;3.1043,.5051,1.065;2.3955,2.3981,.1918;1.5385,1.5082,-.2255;1.9873,.3903,.3012;3.9014,-.7308,1.7345;2.2559,3.788,-.2218;1.2751,3.9069,-.675;2.3452,4.4268,.6549;3.0357,4.029,-.9431;5.4341,-.199,1.9838;6.3944,-.3025,.9514;5.8567,.4147,3.1819;7.7025,.147,1.1359;7.174,.855,3.3384;8.1205,.7212,2.3312;3.1802,-1.5014,2.9861;3.7647,-2.7348,3.3722;2.0479,-1.0882,3.7184;3.2443,-3.4832,4.4253;1.5467,-1.8661,4.7683;2.1265,-3.0688,5.1419;3.898,-1.5458,.8242;1.4827,-.4651,.1131;7.466,1.3193,4.278;8.4165,.0466,.3212;3.7286,-4.4186,4.6971;.6785,-1.509,5.318;4.9181,.6338,4.3465;3.9877,1.1111,4.0305;4.6376,-.3087,4.8224;5.3831,1.2735,5.1008;6.0516,-.8997,-.3942;5.1925,-.4005,-.8511;6.8976,-.8166,-1.0811;5.7864,-1.9565,-.3034;9.5481,1.1613,2.5306;9.6186,1.959,3.2742;10.1677,.3294,2.8816;9.9869,1.5247,1.5977;4.986,-3.2808,2.671;4.8145,-3.3752,1.5951;5.8452,-2.6157,2.7904;5.2539,-4.2637,3.0657;1.3114,.21,3.4568;.6793,.1545,2.5649;.6542,.4484,4.2961;1.989,1.0544,3.3221;1.5658,-3.9038,6.2643;1.0096,-4.7632,5.8754;2.3619,-4.2939,6.9044;.8831,-3.3226,6.8886; Gaussian 16 GINC-IRENE3783 ZOUBRITL QHBtriMePh-H2 ES64L-G16RevC.01 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 0 0 0 0 0 0 0 0 305.0557999999998 AuxInfo=1/0/N:38,50,30,34,42,46,8,16,15,21,22,1,17,23,14,13,19,20,3,12,18,7,6,5,4/E:(1,2)(3,4,5,6)(8,9,10,11)(13,14)(15,16,17,18)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.2/rA:53nC3HC3NN2NB4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s6;s16;s15;s21;s22;s14;s30;s30;s30;s13;s34;s34;s34;s17;s38;s38;s38;s19;s42;s42;s42;s20;s46;s46;s46;s23;s50;s50;s50;/rC:3.3682,1.8569,.9654;4.1671,2.4439,1.3856;3.1043,.5051,1.065;2.3955,2.3981,.1918;1.5385,1.5082,-.2255;1.9873,.3903,.3012;3.9014,-.7308,1.7345;2.2559,3.788,-.2218;1.2751,3.9069,-.675;2.3452,4.4268,.6549;3.0357,4.029,-.9431;5.4341,-.199,1.9838;6.3944,-.3025,.9514;5.8567,.4147,3.1819;7.7025,.147,1.1359;7.174,.855,3.3384;8.1205,.7212,2.3312;3.1802,-1.5014,2.9861;3.7647,-2.7348,3.3722;2.0479,-1.0882,3.7184;3.2443,-3.4832,4.4253;1.5467,-1.8661,4.7683;2.1265,-3.0688,5.1419;3.898,-1.5458,.8242;1.4827,-.4651,.1131;7.466,1.3193,4.278;8.4165,.0466,.3212;3.7286,-4.4186,4.6971;.6785,-1.509,5.318;4.9181,.6338,4.3465;3.9877,1.1111,4.0305;4.6376,-.3087,4.8224;5.3831,1.2735,5.1008;6.0516,-.8997,-.3942;5.1925,-.4005,-.8511;6.8976,-.8166,-1.0811;5.7864,-1.9565,-.3034;9.5481,1.1613,2.5306;9.6186,1.959,3.2742;10.1677,.3294,2.8816;9.9869,1.5247,1.5977;4.986,-3.2808,2.671;4.8145,-3.3752,1.5951;5.8452,-2.6157,2.7904;5.2539,-4.2637,3.0657;1.3114,.21,3.4568;.6793,.1545,2.5649;.6542,.4484,4.2961;1.989,1.0544,3.3221;1.5658,-3.9038,6.2643;1.0096,-4.7632,5.8754;2.3619,-4.2939,6.9044;.8831,-3.3226,6.8886; QHBtriMePh-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 50 50 50 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 34 16 30 17 27 17 26 38 19 20 21 42 22 46 23 28 23 29 50 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 1.0768 1.381 1.3555 1.3581 1.6158 1.304 1.4568 1.3147 1.0107 1.6414 1.6372 1.2218 1.0869 1.0884 1.0893 1.4137 1.411 1.3953 1.5116 1.3977 1.5117 1.3904 1.088 1.3886 1.088 1.5072 1.4185 1.4103 1.3928 1.5104 1.3995 1.5153 1.3909 1.0879 1.3865 1.0879 1.5071 1.0924 1.0924 1.0929 1.0937 1.0929 1.0933 1.0928 1.0951 1.0931 1.0936 1.0931 1.0925 1.0946 1.0923 1.0911 1.095 1.0934 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 14 14 14 31 31 32 13 13 13 35 35 36 17 17 17 39 39 40 19 19 19 43 43 44 20 20 20 47 47 48 23 23 23 51 51 52 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 34 34 16 30 30 17 27 27 17 26 26 16 38 38 19 20 20 21 42 42 22 46 46 23 28 28 23 29 29 22 50 50 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 130.3332 122.515 107.1517 101.4979 133.1871 125.0362 112.4407 127.7108 119.8198 103.1657 115.7333 125.9341 118.332 106.0082 117.3492 101.5464 116.5969 109.3814 104.7365 108.0098 108.8716 109.295 110.2303 110.22 110.1675 119.9803 123.3368 116.6457 121.1104 121.661 117.2285 120.9543 122.0917 116.9533 121.9052 119.1141 118.9807 122.0617 118.9506 118.9875 117.2849 121.2729 121.4362 115.8378 127.7869 116.3746 121.2684 121.4122 117.3146 120.9453 123.477 115.5685 121.9906 118.9856 119.0236 122.315 118.8471 118.834 117.1044 121.1737 121.7182 111.6758 111.7141 110.6332 106.5162 107.829 108.276 111.6968 110.7274 111.2837 108.1079 106.5785 108.2681 111.3583 110.8897 111.3684 107.4584 108.1875 107.397 111.1683 111.4069 110.846 106.45 108.4357 108.3677 112.2054 110.2944 112.4863 106.843 107.2919 107.4325 111.0567 111.2729 111.3042 107.3229 107.6351 108.0691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 34 34 12 12 12 15 15 15 12 12 30 30 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 42 42 18 18 18 21 21 21 18 18 46 46 18 18 18 22 22 22 19 19 28 28 20 20 29 29 21 21 21 22 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 34 34 34 34 34 34 16 16 16 16 30 30 30 30 30 30 17 17 17 17 17 17 17 17 38 38 38 38 38 38 19 19 19 19 20 20 20 20 21 21 21 21 42 42 42 42 42 42 22 22 22 22 46 46 46 46 46 46 23 23 23 23 23 23 23 23 50 50 50 50 50 50 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 34 15 34 16 30 16 30 17 27 17 27 35 36 37 35 36 37 17 26 17 26 31 32 33 31 32 33 16 38 16 38 15 38 15 38 39 40 41 39 40 41 21 42 21 42 22 46 22 46 23 28 23 28 43 44 45 43 44 45 23 29 23 29 47 48 49 47 48 49 22 50 22 50 21 50 21 50 51 52 53 51 52 53 -178.9178 -4.9664 0.9643 174.9157 179.196 1.1713 -0.6974 -178.7221 -1.0216 179.2706 -175.6374 4.6548 -16.1083 116.1738 -130.3751 156.6468 -71.0712 42.38 0.0712 178.2701 -169.603 -49.9072 70.471 12.5014 132.1973 -107.4246 0.6281 -179.6407 -86.6076 91.0956 140.6924 -41.6045 22.1566 -160.1402 167.638 -12.0519 -65.0469 115.2632 55.9804 -123.7095 179.7353 -0.1798 1.8822 -178.033 -179.6941 -0.0012 -1.9199 177.7729 -0.3823 179.6691 179.5364 -0.4121 54.7882 175.3335 -64.1954 -125.1301 -4.5848 115.8863 0.4656 -179.6965 -179.2424 0.5954 -49.9222 69.2585 -170.0357 129.7823 -111.037 9.6688 -1.1236 177.9984 178.8251 -2.0529 1.0835 -178.037 -178.7543 2.1252 154.2118 -86.1811 33.3554 -26.7027 92.9044 -147.5592 179.8463 0.6624 -0.4272 -179.6111 179.8752 -1.2779 0.1867 179.0336 0.4943 -179.3274 179.7105 -0.1113 -55.9541 62.5995 -176.64 124.8309 -116.6154 4.1451 0.0008 179.276 -178.9331 0.3421 76.3061 -164.7059 -44.7875 -104.7902 14.1979 134.1162 -0.2854 179.0273 179.5363 -1.151 0.0403 -179.2684 -179.235 1.4563 -75.9014 43.5896 164.1925 103.3794 -137.1296 -16.5267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00018 0.00031 0.00057 0.00186 0.00286 0.00355 0.00402 0.00501 0.00925 0.01122 0.01263 0.01392 0.01521 0.01545 0.01575 0.01601 0.01644 0.01794 0.01837 0.01946 0.02026 0.02113 0.02128 0.02133 0.02208 0.02340 0.02378 0.02474 0.02516 0.02916 0.03298 0.04163 0.04597 0.05109 0.05450 0.05502 0.05653 0.05659 0.05679 0.05692 0.05712 0.05820 0.05840 0.05850 0.05861 0.05871 0.05900 0.05983 0.06007 0.06022 0.09603 0.10451 0.11769 0.11864 0.11951 0.12000 0.12033 0.12060 0.12119 0.12204 0.12257 0.12643 0.12650 0.13591 0.13795 0.14097 0.14126 0.14149 0.14245 0.14272 0.14467 0.14563 0.14567 0.14857 0.15094 0.15287 0.15571 0.15590 0.15736 0.17617 0.17834 0.17988 0.18102 0.18117 0.18135 0.18218 0.19208 0.19228 0.19828 0.20161 0.20301 0.20640 0.20733 0.21955 0.22421 0.25218 0.25335 0.25521 0.26802 0.27486 0.27754 0.30944 0.31155 0.32150 0.32174 0.32751 0.32926 0.33403 0.33433 0.33539 0.33575 0.33683 0.33798 0.33914 0.33940 0.33961 0.34046 0.34224 0.34304 0.34445 0.34457 0.34521 0.34528 0.34600 0.34931 0.35017 0.35116 0.35316 0.35331 0.35520 0.35557 0.35693 0.36013 0.37921 0.38520 0.41015 0.41248 0.41623 0.46201 0.46702 0.47154 0.47498 0.47620 0.49153 0.49232 0.50425 0.50500 0.50637 0.54184 0.59383 0.69165 0.79060 Angle between quadratic step and forces= 85.28 degrees. 1 2 0.00015151 0.00000003 0.00000003 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 R49 R50 R51 R52 R53 R54 R55 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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.03481 2.60965 2.56156 2.56638 3.05339 2.46427 2.75300 2.48451 1.90999 3.10175 3.09391 2.30894 2.05400 2.05685 2.05849 2.67156 2.66632 2.63679 2.85653 2.64136 2.85662 2.62750 2.05595 2.62412 2.05593 2.84812 2.68053 2.66512 2.63203 2.85419 2.64466 2.86352 2.62843 2.05589 2.62011 2.05581 2.84795 2.06431 2.06429 2.06531 2.06677 2.06533 2.06604 2.06515 2.06935 2.06566 2.06659 2.06573 2.06458 2.06852 2.06420 2.06186 2.06933 2.06626 2.06477 2.27474 2.13829 1.87015 1.77147 2.32455 2.18229 1.96246 2.22897 2.09125 1.80058 2.01993 2.19796 2.06528 1.85019 2.04813 1.77232 2.03500 1.90907 1.82800 1.88513 1.90017 1.90756 1.92388 1.92370 1.92278 2.09405 2.15263 2.03585 2.11378 2.12339 2.04602 2.11105 2.13090 2.04122 2.12765 2.07893 2.07660 2.13038 2.07608 2.07672 2.04701 2.11661 2.11946 2.02175 2.23030 2.03112 2.11653 2.11904 2.04753 2.11089 2.15508 2.01705 2.12914 2.07669 2.07735 2.13480 2.07427 2.07404 2.04386 2.11488 2.12438 1.94911 1.94978 1.93091 1.85906 1.88197 1.88977 1.94948 1.93256 1.94227 1.88684 1.86015 1.88964 1.94357 1.93539 1.94374 1.87550 1.88823 1.87443 1.94025 1.94442 1.93463 1.85790 1.89256 1.89137 1.95835 1.92500 1.96326 1.86476 1.87260 1.87505 1.93831 1.94208 1.94263 1.87314 1.87859 1.88616 -3.12270 -0.08668 0.01683 3.05285 3.12756 0.02044 -0.01217 -3.11929 -0.01783 3.12886 -3.06545 0.08124 -0.28114 2.02761 -2.27547 2.73400 -1.24043 0.73967 0.00124 3.11140 -2.96013 -0.87104 1.22995 0.21819 2.30728 -1.87491 0.01096 -3.13532 -1.51159 1.58992 2.45555 -0.72613 0.38671 -2.79497 2.92583 -0.21035 -1.13528 2.01172 0.97704 -2.15914 3.13697 -0.00314 0.03285 -3.10726 -3.13625 -0.00002 -0.03351 3.10272 -0.00667 3.13582 3.13350 -0.00719 0.95623 3.06015 -1.12042 -2.18393 -0.08002 2.02260 0.00813 -3.13630 -3.12837 0.01039 -0.87131 1.20879 -2.96768 2.26513 -1.93796 0.16875 -0.01961 3.10666 3.12109 -0.03583 0.01891 -3.10733 -3.11985 0.03709 2.69150 -1.50414 0.58216 -0.46605 1.62149 -2.57539 3.13891 0.01156 -0.00746 -3.13481 3.13941 -0.02230 0.00326 3.12473 0.00863 -3.12985 3.13654 -0.00194 -0.97658 1.09257 -3.08295 2.17871 -2.03532 0.07235 0.00001 3.12896 -3.12297 0.00597 1.33179 -2.87466 -0.78169 -1.82893 0.24780 2.34077 -0.00498 3.12462 3.13350 -0.02009 0.00070 -3.12882 -3.12824 0.02542 -1.32473 0.76078 2.86570 1.80431 -2.39336 -0.28845 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00000 0.00003 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00002 -0.00005 -0.00009 -0.00007 -0.00010 -0.00006 -0.00009 0.00002 -0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00003 0.00003 0.00006 0.00002 -0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00010 -0.00010 -0.00010 -0.00006 -0.00007 -0.00007 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00015 0.00016 0.00016 0.00017 0.00018 0.00017 -0.00005 -0.00006 -0.00003 -0.00004 0.00005 0.00006 0.00003 0.00004 0.00000 0.00001 0.00002 0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00013 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 0.00003 0.00006 0.00002 0.00006 -0.00003 -0.00006 -0.00002 -0.00005 0.00050 0.00049 0.00048 0.00054 0.00053 0.00052 2.03481 2.60965 2.56156 2.56638 3.05338 2.46427 2.75301 2.48451 1.90999 3.10175 3.09391 2.30894 2.05400 2.05684 2.05849 2.67156 2.66633 2.63680 2.85653 2.64136 2.85661 2.62750 2.05595 2.62412 2.05593 2.84812 2.68053 2.66513 2.63203 2.85419 2.64466 2.86353 2.62843 2.05589 2.62012 2.05581 2.84795 2.06431 2.06429 2.06531 2.06677 2.06533 2.06604 2.06515 2.06935 2.06566 2.06659 2.06573 2.06459 2.06852 2.06420 2.06187 2.06933 2.06626 2.06478 2.27474 2.13830 1.87015 1.77147 2.32454 2.18231 1.96246 2.22898 2.09125 1.80058 2.01993 2.19797 2.06528 1.85020 2.04814 1.77232 2.03499 1.90906 1.82799 1.88510 1.90016 1.90756 1.92386 1.92370 1.92282 2.09406 2.15263 2.03585 2.11377 2.12338 2.04603 2.11105 2.13088 2.04123 2.12765 2.07893 2.07660 2.13038 2.07608 2.07673 2.04701 2.11661 2.11947 2.02174 2.23031 2.03112 2.11653 2.11904 2.04753 2.11089 2.15509 2.01705 2.12913 2.07669 2.07735 2.13480 2.07427 2.07404 2.04386 2.11488 2.12439 1.94909 1.94977 1.93093 1.85905 1.88198 1.88979 1.94947 1.93256 1.94228 1.88684 1.86015 1.88963 1.94357 1.93539 1.94374 1.87551 1.88823 1.87442 1.94024 1.94441 1.93463 1.85791 1.89257 1.89138 1.95836 1.92500 1.96327 1.86476 1.87259 1.87505 1.93831 1.94207 1.94263 1.87313 1.87860 1.88615 -3.12274 -0.08671 0.01683 3.05286 3.12759 0.02049 -0.01217 -3.11927 -0.01783 3.12888 -3.06545 0.08126 -0.28116 2.02760 -2.27549 2.73399 -1.24043 0.73966 0.00124 3.11138 -2.96013 -0.87108 1.22996 0.21822 2.30727 -1.87488 0.01096 -3.13534 -1.51164 1.58983 2.45548 -0.72624 0.38665 -2.79507 2.92585 -0.21035 -1.13525 2.01173 0.97706 -2.15914 3.13697 -0.00311 0.03288 -3.10720 -3.13623 -0.00002 -0.03352 3.10268 -0.00669 3.13582 3.13345 -0.00722 0.95614 3.06005 -1.12052 -2.18400 -0.08009 2.02253 0.00812 -3.13630 -3.12835 0.01041 -0.87133 1.20874 -2.96770 2.26508 -1.93803 0.16871 -0.01961 3.10668 3.12106 -0.03584 0.01892 -3.10734 -3.11984 0.03709 2.69166 -1.50398 0.58232 -0.46588 1.62167 -2.57522 3.13886 0.01150 -0.00749 -3.13485 3.13946 -0.02224 0.00329 3.12477 0.00863 -3.12985 3.13656 -0.00192 -0.97655 1.09259 -3.08292 2.17873 -2.03531 0.07236 0.00001 3.12895 -3.12298 0.00595 1.33167 -2.87479 -0.78181 -1.82905 0.24768 2.34066 -0.00496 3.12468 3.13352 -0.02003 0.00068 -3.12889 -3.12826 0.02536 -1.32423 0.76128 2.86618 1.80485 -2.39283 -0.28793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001147 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.423174e-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 R50 R51 R52 R53 R54 R55 1 1 1 3 3 4 4 5 6 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 46 46 46 50 50 50 2 3 4 6 7 5 8 6 25 12 18 24 9 10 11 13 14 15 34 16 30 17 27 17 26 38 19 20 21 42 22 46 23 28 23 29 50 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 1.0768 1.381 1.3555 1.3581 1.6158 1.304 1.4568 1.3147 1.0107 1.6414 1.6372 1.2218 1.0869 1.0884 1.0893 1.4137 1.411 1.3953 1.5116 1.3977 1.5117 1.3904 1.088 1.3886 1.088 1.5072 1.4185 1.4103 1.3928 1.5104 1.3995 1.5153 1.3909 1.0879 1.3865 1.0879 1.5071 1.0924 1.0924 1.0929 1.0937 1.0929 1.0933 1.0928 1.0951 1.0931 1.0936 1.0931 1.0925 1.0946 1.0923 1.0911 1.095 1.0934 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 14 14 14 31 31 32 13 13 13 35 35 36 17 17 17 39 39 40 19 19 19 43 43 44 20 20 20 47 47 48 23 23 23 51 51 52 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 50 50 50 50 50 50 3 4 4 6 7 7 5 8 8 6 5 25 25 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 34 34 16 30 30 17 27 27 17 26 26 16 38 38 19 20 20 21 42 42 22 46 46 23 28 28 23 29 29 22 50 50 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 51 52 53 52 53 53 130.3332 122.515 107.1517 101.4979 133.1871 125.0362 112.4407 127.7108 119.8198 103.1657 115.7333 125.9341 118.332 106.0082 117.3492 101.5464 116.5969 109.3814 104.7365 108.0098 108.8716 109.295 110.2303 110.22 110.1675 119.9803 123.3368 116.6457 121.1104 121.661 117.2285 120.9543 122.0917 116.9533 121.9052 119.1141 118.9807 122.0617 118.9506 118.9875 117.2849 121.2729 121.4362 115.8378 127.7869 116.3746 121.2684 121.4122 117.3146 120.9453 123.477 115.5685 121.9906 118.9856 119.0236 122.315 118.8471 118.834 117.1044 121.1737 121.7182 111.6758 111.7141 110.6332 106.5162 107.829 108.276 111.6968 110.7274 111.2837 108.1079 106.5785 108.2681 111.3583 110.8897 111.3684 107.4584 108.1875 107.397 111.1683 111.4069 110.846 106.45 108.4357 108.3677 112.2054 110.2944 112.4863 106.843 107.2919 107.4325 111.0567 111.2729 111.3042 107.3229 107.6351 108.0691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 34 34 12 12 12 15 15 15 12 12 30 30 12 12 12 16 16 16 13 13 27 27 14 14 26 26 15 15 15 16 16 16 7 7 20 20 7 7 19 19 18 18 42 42 18 18 18 21 21 21 18 18 46 46 18 18 18 22 22 22 19 19 28 28 20 20 29 29 21 21 21 22 22 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 34 34 34 34 34 34 16 16 16 16 30 30 30 30 30 30 17 17 17 17 17 17 17 17 38 38 38 38 38 38 19 19 19 19 20 20 20 20 21 21 21 21 42 42 42 42 42 42 22 22 22 22 46 46 46 46 46 46 23 23 23 23 23 23 23 23 50 50 50 50 50 6 7 6 7 5 8 5 8 5 25 5 25 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 25 13 14 13 14 13 14 19 20 19 20 19 20 15 34 15 34 16 30 16 30 17 27 17 27 35 36 37 35 36 37 17 26 17 26 31 32 33 31 32 33 16 38 16 38 15 38 15 38 39 40 41 39 40 41 21 42 21 42 22 46 22 46 23 28 23 28 43 44 45 43 44 45 23 29 23 29 47 48 49 47 48 49 22 50 22 50 21 50 21 50 51 52 53 51 52 -178.9178 -4.9664 0.9643 174.9157 179.196 1.1713 -0.6974 -178.7221 -1.0216 179.2706 -175.6374 4.6548 -16.1083 116.1738 -130.3751 156.6468 -71.0712 42.38 0.0712 178.2701 -169.603 -49.9072 70.471 12.5014 132.1973 -107.4246 0.6281 -179.6407 -86.6076 91.0956 140.6924 -41.6045 22.1566 -160.1402 167.638 -12.0519 -65.0469 115.2632 55.9804 -123.7095 179.7353 -0.1798 1.8822 -178.033 -179.6941 -0.0012 -1.9199 177.7729 -0.3823 179.6691 179.5364 -0.4121 54.7882 175.3335 -64.1954 -125.1301 -4.5848 115.8863 0.4656 -179.6965 -179.2424 0.5954 -49.9222 69.2585 -170.0357 129.7823 -111.037 9.6688 -1.1236 177.9984 178.8251 -2.0529 1.0835 -178.037 -178.7543 2.1252 154.2118 -86.1811 33.3554 -26.7027 92.9044 -147.5592 179.8463 0.6624 -0.4272 -179.6111 179.8752 -1.2779 0.1867 179.0336 0.4943 -179.3274 179.7105 -0.1113 -55.9541 62.5995 -176.64 124.8309 -116.6154 4.1451 0.0008 179.276 -178.9331 0.3421 76.3061 -164.7059 -44.7875 -104.7902 14.1979 134.1162 -0.2854 179.0273 179.5363 -1.151 0.0403 -179.2684 -179.235 1.4563 -75.9014 43.5896 164.1925 103.3794 -137.1296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.2456118 0.1892567 0.1300069 1 -1006.11973555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 1.46D+02 2.45D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 1.61D+01 5.56D-01. 159 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 3.87D-01 4.57D-02. 159 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 3.85D-03 5.87D-03. 159 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 3.30D-05 6.04D-04. 159 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 2.32D-07 3.62D-05. 158 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 1.62D-09 3.07D-06. 64 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.02D-11 2.55D-07. 3 vectors produced by pass 8 Test12= 5.82D-14 1.00D-09 XBig12= 6.43D-14 1.71D-08. 1 vectors produced by pass 9 Test12= 5.82D-14 1.00D-09 XBig12= 3.30D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1180 with 162 vectors. Isotropic polarizability for W= 0.000000 324.96 Bohr**3. 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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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 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 20 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 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 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 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 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 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 46 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 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 48 H 1S 2S 3S 4S 5PX 5PY 5PZ 49 H 1S 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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|5 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|6 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|7 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|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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|20 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 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|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|46 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|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 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|51 H 1S|2S|3S|4S|5PX|5PY|5PZ|52 H 1S|2S|3S|4S|5PX|5PY|5PZ|53 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88458 0.21010 0.23716 0.19607 0.75642 0.48583 0.52446 0.47526 0.47920 0.20248 0.19075 0.28286 0.18801 0.07631 0.06318 0.12309 0.01048 0.01181 0.01328 0.01373 0.02180 0.26710 0.47232 -0.00027 -0.09028 0.01202 0.00656 0.00762 1.10476 0.88425 0.18624 0.24900 0.17639 0.78368 0.44310 0.55968 0.43037 0.53578 0.17586 0.18698 0.24253 0.69196 0.10576 -0.06091 0.04909 0.01410 0.01622 0.01234 0.02710 0.01232 1.09540 0.89592 0.26027 0.25726 0.27076 0.87077 0.59809 0.59582 0.61845 0.61665 0.34271 0.29785 0.43632 -0.38784 -0.10221 -0.08531 -0.06726 0.00977 0.00689 0.01085 0.01401 0.01455 1.09589 0.89540 0.27324 0.20739 0.25729 0.92875 0.61504 0.50192 0.58431 0.82579 0.31255 0.11950 0.36401 -0.29910 0.07188 0.04695 0.03274 0.00764 0.00800 0.01573 0.00963 0.01849 1.09534 0.89581 0.27215 0.25095 0.27384 0.86462 0.61972 0.58495 0.62439 0.64075 0.37772 0.28578 0.43225 -0.31453 -0.01862 0.15122 0.00558 0.00852 0.00480 0.00900 0.01002 0.01408 1.13180 0.85475 0.16583 0.16207 0.17415 0.59314 0.38248 0.37516 0.39800 0.18864 0.12986 0.13308 0.20594 -0.06781 0.27889 0.13386 -0.03063 0.01822 0.01828 0.02910 0.01853 0.02740 1.10434 0.88489 0.23605 0.17447 0.22928 0.74092 0.55681 0.44274 0.54500 0.50574 0.35631 0.12671 0.32937 0.04382 0.01633 -0.02310 0.00663 0.00730 0.00963 0.01521 0.01873 0.00568 0.26936 0.46768 0.02072 -0.00369 0.01245 0.00313 0.00647 0.26999 0.47222 0.02663 -0.00415 0.00513 0.00681 0.01014 0.26992 0.46892 0.02011 -0.00337 0.00935 0.00361 0.00900 1.10454 0.88466 0.23272 0.17338 0.21705 0.74866 0.53826 0.42910 0.49930 0.55956 0.29110 0.34204 0.20078 -0.18454 -0.09383 -0.09986 -0.11069 0.01307 0.01804 0.00982 0.00764 0.00761 1.10450 0.88473 0.23280 0.17586 0.21742 0.75615 0.52524 0.44025 0.50933 0.41780 0.17962 0.33712 0.23298 -0.16901 -0.02430 0.00059 -0.10783 0.01907 0.01963 0.01026 0.01188 0.01196 1.10450 0.88472 0.22605 0.18005 0.22023 0.75528 0.51875 0.44468 0.51106 0.42288 0.21068 0.33030 0.22889 -0.08417 0.03108 -0.01402 -0.09377 0.01719 0.02179 0.01021 0.01122 0.01247 1.10438 0.88464 0.22890 0.18800 0.22491 0.75201 0.51476 0.46138 0.50921 0.45603 0.20319 0.34794 0.24073 0.07671 0.03416 0.10167 0.11457 0.01189 0.02067 0.00705 0.00910 0.00874 1.10439 0.88464 0.23453 0.18658 0.22045 0.75253 0.52265 0.45951 0.50238 0.45348 0.15210 0.36959 0.26970 -0.01643 0.08339 0.06363 0.15190 0.01263 0.01674 0.00763 0.00978 0.01069 1.10442 0.88480 0.22093 0.17985 0.23309 0.75629 0.51493 0.44914 0.52647 0.39698 0.21494 0.33227 0.21836 -0.26852 0.11535 -0.03923 -0.25178 0.01815 0.02110 0.01187 0.01112 0.01188 1.10456 0.88465 0.20442 0.21297 0.20353 0.75238 0.48206 0.49974 0.48582 0.53654 0.23218 0.24739 0.30485 -0.15502 -0.04365 0.05061 0.03759 0.01081 0.01019 0.00993 0.01323 0.01195 1.10450 0.88474 0.20227 0.21897 0.20459 0.75662 0.48611 0.50536 0.48578 0.42493 0.27146 0.21692 0.25270 0.01378 -0.05641 -0.05087 -0.10717 0.01435 0.01157 0.01515 0.01534 0.01608 1.10448 0.88476 0.21164 0.20712 0.20816 0.75370 0.49562 0.49357 0.49014 0.41450 0.24529 0.26010 0.26048 -0.17171 -0.09387 -0.12910 -0.07928 0.01533 0.01257 0.01300 0.01411 0.01741 1.10438 0.88463 0.21524 0.21361 0.21300 0.75250 0.49716 0.49411 0.49479 0.46136 0.24829 0.29746 0.24307 -0.07432 0.03509 0.03431 0.04800 0.01279 0.01181 0.00963 0.01121 0.01221 1.10439 0.88463 0.20693 0.22485 0.20963 0.75312 0.48434 0.50911 0.49030 0.44724 0.31392 0.21316 0.26983 -0.03252 0.07964 0.13629 0.14947 0.00993 0.01032 0.01312 0.01262 0.01183 1.10442 0.88480 0.21393 0.21969 0.20099 0.75611 0.49958 0.50841 0.48406 0.39419 0.25826 0.23866 0.26613 -0.24514 -0.13531 0.11917 0.00667 0.01321 0.01323 0.01527 0.01675 0.01569 0.26417 0.50566 0.34052 0.09765 0.00221 0.00489 0.00510 0.26435 0.38107 -0.10214 -0.02248 0.01082 0.01765 0.00874 0.27358 0.49355 0.07447 -0.04177 0.00505 0.00761 0.01205 0.27356 0.49391 0.07512 -0.04598 0.00860 0.00596 0.01014 0.27349 0.49458 0.07067 -0.04805 0.00701 0.01210 0.00556 0.27383 0.49484 0.07909 -0.03074 0.01143 0.00580 0.00759 1.10426 0.88490 0.21639 0.21882 0.21149 0.73439 0.51642 0.51723 0.50748 0.46284 0.28763 0.36753 0.28401 -0.02709 0.04630 0.05829 -0.01313 0.00668 0.01081 0.01177 0.00695 0.00917 0.27290 0.48121 0.10776 -0.01096 0.01138 0.00639 0.00539 0.26988 0.46724 0.02804 0.00457 0.00572 0.01164 0.00600 0.27301 0.48437 0.06825 -0.02504 0.00612 0.00767 0.00871 1.10427 0.88490 0.21924 0.21662 0.20974 0.73513 0.51577 0.51640 0.50632 0.46921 0.34478 0.33967 0.25930 0.08213 0.05055 0.01170 -0.00063 0.00918 0.01417 0.00683 0.00977 0.00582 0.27174 0.48351 0.06514 -0.02251 0.01019 0.00652 0.00596 0.27308 0.48518 0.07173 -0.00117 0.00949 0.00506 0.00794 0.27061 0.47438 0.05583 0.00526 0.00575 0.01241 0.00478 1.10425 0.88502 0.21007 0.21687 0.21903 0.73275 0.51231 0.51536 0.51744 0.47711 0.22952 0.34102 0.34175 0.10142 0.00988 0.02984 0.02852 0.00647 0.00846 0.01021 0.00835 0.01136 0.27144 0.48466 0.06235 0.00239 0.00462 0.00936 0.00867 0.26964 0.48464 0.03253 -0.01042 0.00735 0.00941 0.00596 0.27128 0.48458 0.06236 0.00370 0.00608 0.00603 0.01053 1.10425 0.88490 0.21291 0.21670 0.21748 0.73420 0.51328 0.51140 0.51766 0.46599 0.28184 0.34845 0.32302 0.09635 -0.00917 0.10021 0.03762 0.01355 0.00616 0.00510 0.00886 0.01135 0.27059 0.47670 0.06541 -0.04798 0.00504 0.00502 0.01318 0.26979 0.47123 0.03384 -0.01985 0.00983 0.00875 0.00508 0.27308 0.48529 0.06314 -0.00565 0.00537 0.01125 0.00590 1.10426 0.88491 0.21521 0.21237 0.21826 0.73416 0.51074 0.51185 0.51389 0.47378 0.32872 0.26302 0.36630 0.07241 -0.00457 -0.00087 0.07831 0.00764 0.01364 0.00492 0.00728 0.01238 0.27197 0.48463 0.04559 -0.01632 0.00748 0.00488 0.01035 0.27269 0.47993 0.05552 -0.02687 0.00782 0.00516 0.00958 0.27325 0.47641 0.08813 0.03596 0.00844 0.00968 0.00540 1.10425 0.88502 0.21732 0.21626 0.21231 0.73264 0.51654 0.51683 0.51173 0.47914 0.32831 0.31723 0.26964 0.11573 0.02830 0.04314 -0.00039 0.00594 0.01263 0.01094 0.00382 0.01158 0.26990 0.48529 0.03620 -0.00481 0.00710 0.00989 0.00569 0.27088 0.48357 0.05789 0.00123 0.00888 0.00607 0.00768 0.27164 0.48518 0.06147 -0.00213 0.00817 0.00686 0.00761 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 30 34 38 42 46 50 C C N N N B C C C C C C C C C C C C C C C C C C C -0.226313 -0.826602 0.430284 0.106989 0.353644 -0.540936 0.326675 0.211598 0.213963 0.049933 -0.321976 -0.277006 0.337587 -0.096739 0.113239 0.371978 -0.035702 -0.344006 0.151239 0.086591 -0.011717 -0.004165 -0.007092 -0.038307 -0.023157 -0.00000 351.718 8.703 309.717 -22.073 -33.011 313.441 324.423 1.599 299.786 -8.951 -7.664 306.155 -5.6572 -0.0006 -0.0003 0.0003 5.2624 7.2007 19.1845 24.6760 31.3213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1043 24.5913 31.2823 31.7409 36.8381 50.2638 51.5983 64.9321 73.0101 107.7067 129.2117 168.8145 178.6500 179.4039 192.4275 205.3250 211.5835 213.4722 216.1341 225.6052 248.9288 250.4351 264.1829 286.0837 291.5937 330.2913 346.8820 348.1155 363.0914 377.2536 403.2913 495.9249 508.3622 528.3446 533.7138 536.0505 541.4158 546.7666 554.8953 572.3018 577.2783 584.8901 594.7123 650.5557 686.8548 701.7928 714.5669 751.8080 771.6706 780.7800 792.4182 826.1129 844.4511 874.7738 875.0469 903.7212 905.1798 948.1702 950.5509 986.1568 988.0670 1033.7052 1034.1053 1036.5920 1038.7987 1042.9776 1047.9786 1051.5237 1055.0401 1058.1198 1060.9577 1061.9484 1062.5646 1063.5126 1079.6772 1083.2874 1093.9480 1109.4965 1141.4488 1154.9552 1157.1472 1178.2898 1216.3990 1220.7608 1242.4663 1271.4820 1272.3295 1294.0575 1299.1498 1320.7836 1325.0591 1325.7971 1408.8167 1411.6815 1412.8162 1413.8015 1414.9838 1419.1347 1419.9887 1446.3875 1446.7845 1450.3070 1456.9015 1467.2293 1468.4921 1483.7259 1486.0609 1486.7086 1487.7029 1488.2304 1489.6408 1490.6093 1493.5911 1497.6948 1498.8608 1505.7033 1511.8878 1519.5105 1522.6221 1526.1987 1606.1560 1624.4264 1626.4569 1675.5005 1677.5280 2395.5136 3035.8241 3036.3649 3040.7840 3045.5043 3046.2289 3050.8898 3089.0042 3099.1807 3100.4422 3105.8248 3107.6874 3113.5842 3118.0780 3121.9112 3122.1859 3122.9793 3123.9850 3125.0462 3137.8246 3150.7469 3150.8396 3153.0696 3153.4906 3179.6223 3203.5152 3301.5416 3655.3376 3.3981 1.0865 3.6285 3.4747 3.8460 2.0337 1.2955 1.2075 2.8014 3.3987 3.5819 2.1722 2.8672 2.7381 2.8289 2.8408 2.6603 2.9901 2.3642 1.6974 1.1978 1.4796 1.1475 2.6529 2.4971 3.8201 3.5048 2.9212 3.1414 3.4487 3.1194 3.0764 4.2044 3.1203 3.7950 3.1465 3.1154 4.9121 4.2682 3.8020 3.6813 3.9210 3.7824 4.0105 5.7245 4.0061 3.6909 3.4777 1.4361 2.5252 2.8038 3.9527 1.6016 1.2885 1.2940 1.3102 1.3087 2.6055 2.6543 3.1879 3.2828 1.5955 1.5724 1.5856 1.6993 1.5658 1.5916 1.5970 1.9775 2.3623 1.5551 1.5631 1.5902 1.5647 2.0990 1.7479 2.2836 2.7530 1.9981 2.3412 1.3504 1.8500 1.4037 1.4952 2.1469 1.4628 1.4964 5.5143 5.9616 5.3632 4.1848 4.3913 3.1403 1.2428 1.2506 1.2937 1.2853 1.3633 1.3683 2.2709 2.2573 2.4213 1.4264 1.7425 1.6837 1.0599 1.1514 1.0533 1.0550 1.0536 1.6620 1.1991 1.0989 1.1538 1.2139 1.2084 1.1022 1.4384 1.5254 1.4370 3.5234 6.9803 7.0907 5.9096 5.9056 1.0825 1.0376 1.0376 1.0362 1.0386 1.0382 1.0372 1.0325 1.0996 1.0991 1.1000 1.0971 1.0993 1.1025 1.1022 1.1026 1.1016 1.1024 1.0998 1.0985 1.0901 1.0901 1.0904 1.0903 1.1067 1.1068 1.1018 1.0837 0.0007 0.0004 0.0021 0.0021 0.0031 0.0030 0.0020 0.0030 0.0088 0.0232 0.0352 0.0365 0.0539 0.0519 0.0617 0.0706 0.0702 0.0803 0.0651 0.0509 0.0437 0.0547 0.0472 0.1279 0.1251 0.2455 0.2485 0.2086 0.2440 0.2892 0.2989 0.4458 0.6402 0.5132 0.6369 0.5327 0.5381 0.8652 0.7743 0.7337 0.7228 0.7903 0.7882 1.0000 1.5912 1.1625 1.1104 1.1581 0.5039 0.9070 1.0373 1.5894 0.6729 0.5809 0.5838 0.6305 0.6317 1.3801 1.4130 1.8266 1.8883 1.0045 0.9907 1.0038 1.0804 1.0035 1.0299 1.0404 1.2969 1.5583 1.0313 1.0386 1.0578 1.0427 1.4416 1.2085 1.6102 1.9966 1.5338 1.8400 1.0653 1.5133 1.2237 1.3128 1.9526 1.3933 1.4272 5.4406 5.9283 5.5124 4.3290 4.5477 3.6722 1.4592 1.4707 1.5236 1.5162 1.6177 1.6256 2.7991 2.7838 3.0007 1.7838 2.2101 2.1393 1.3748 1.4981 1.3717 1.3757 1.3748 2.1729 1.5697 1.4443 1.5248 1.6068 1.6142 1.4844 1.9567 2.0836 1.9722 5.3553 10.8524 11.0516 9.7746 9.7915 3.6600 5.6340 5.6365 5.6451 5.6758 5.6762 5.6879 5.8046 6.2227 6.2251 6.2514 6.2424 6.2789 6.3154 6.3294 6.3325 6.3299 6.3386 6.3284 6.3722 6.3757 6.3766 6.3868 6.3883 6.5923 6.6922 7.0762 8.5317 1.0261 0.2319 1.1593 0.4099 0.8799 0.8770 0.0927 0.2188 1.1347 0.6093 0.1735 4.2830 6.7059 0.8156 0.4721 2.5972 1.0763 0.4168 0.2512 1.1742 0.1686 0.4288 0.5005 1.1509 0.2246 2.6177 3.3034 3.2469 1.9344 4.9054 5.7965 0.8936 0.1258 0.2651 0.6236 0.0177 0.2735 1.3680 0.3024 1.7967 3.5747 1.1210 1.8879 2.7715 3.8760 5.2346 5.0487 15.3014 82.7847 20.5717 6.7255 12.3391 13.8562 24.1698 14.9579 0.0455 0.3858 4.1624 2.2256 0.8047 0.9782 1.3294 8.8422 3.4214 0.5705 14.6684 10.3412 8.1165 12.8690 3.6593 1.7728 5.1241 4.6073 9.8521 1.6172 32.0609 70.6943 20.7145 9.8881 22.8478 1.9976 68.1222 1.3838 4.1891 99.4912 2.9504 8.7189 7.5502 1.6165 0.0806 0.4472 0.7492 44.5362 2.7434 0.2977 8.2985 5.4551 0.4037 0.5956 1.9161 0.8585 10.8963 4.4227 11.9040 2.0673 2.8026 18.9921 7.2759 5.1201 17.1208 17.4868 7.2095 3.4436 5.7798 26.8895 32.6358 20.5786 4.4365 18.2954 52.3635 44.4503 23.5732 13.6068 27.3399 12.1817 167.6434 72.8039 58.6223 51.0545 83.6988 13.3311 42.7438 12.0172 22.8339 23.3520 26.5957 25.2284 17.8397 36.7585 22.4075 22.9576 32.0944 31.0714 17.4580 31.4572 56.4414 60.6097 50.7839 20.9237 1.7398 0.1345 6.9933 134.2811 -0.02 0.02 0.08 -0.05 0.01 0.15 -0.01 0.02 -0.01 0.01 0.06 0.07 0.04 0.07 -0.03 0.03 0.05 -0.07 -0.03 -0.01 -0.04 0.01 0.08 0.15 0.04 0.09 0.09 -0.07 0.03 0.19 0.05 0.14 0.22 -0.02 -0.02 -0.03 0.01 -0.09 0.00 -0.05 0.04 -0.05 0.01 -0.09 0.02 -0.06 0.03 -0.03 -0.03 -0.03 0.00 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.03 -0.04 -0.04 0.07 0.03 0.03 0.01 -0.02 -0.01 0.06 0.01 0.03 -0.04 -0.00 -0.04 0.05 0.05 -0.15 -0.08 0.08 -0.05 0.03 -0.14 0.05 0.10 0.05 0.05 -0.01 -0.04 -0.03 -0.09 0.11 -0.09 -0.09 0.07 -0.15 -0.09 0.14 -0.03 -0.12 0.17 -0.13 0.04 -0.15 0.02 0.06 -0.16 -0.03 0.06 -0.19 0.04 0.03 -0.14 0.06 -0.03 -0.04 0.03 -0.04 -0.02 -0.00 -0.04 -0.04 0.07 0.00 -0.08 0.02 0.04 0.03 0.01 0.05 0.05 0.00 0.04 0.02 0.03 0.03 0.02 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