Gaussian 09 31-May-2022 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 786 C1[X(C192H72)] RwB97XD TD-FC Gen SP #p wb97xd gen scrf=(solvent=h2o,smd) guess=read geom=allcheckpoint int(grid=ultrafine) TD(Nstates=200) 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 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 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 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 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 2306.054400000001 AuxInfo=1/0/N:38,51,34,50,33,49,44,40,32,48,35,37,28,39,13,46,15,47,27,31,12,41,16,43,14,42,25,36,26,30,11,29,23,6,22,5,8,20,24,1,9,19,4,21,10,2,7,3;104,117,100,116,99,115,110,106,98,114,101,103,94,105,79,112,81,113,93,97,78,107,82,109,80,108,91,102,92,96,77,95,89,72,88,71,74,86,90,67,75,85,70,87,76,68,73,69;170,183,166,182,165,181,176,172,164,180,167,169,160,171,145,178,147,179,159,163,144,173,148,175,146,174,157,168,158,162,143,161,155,138,154,137,140,152,156,133,141,151,136,153,142,134,139,135;236,249,232,248,231,247,242,238,230,246,233,235,226,237,211,244,213,245,225,229,210,239,214,241,212,240,223,234,224,228,209,227,221,204,220,203,206,218,222,199,207,217,202,219,208,200,205,201/E:4*(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)/CRV:4*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3/rA:264C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3C3C3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3C3C3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3C3C3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s9;s11;s12;s8s13;s14;s5s15;s15;s13;s2;s19;s7s20;s21;s22;s10s23;s11;s24s25;s23;s26;s19;s1;s6;s16;s25;s12;s27s28;s29s30;s31;s33s34;s30s37;s31s32;s29;s20;s22;s27;s44;s41s42;s42s43;s43s44;s36;s41;s49s50;s38;s33;s28;s35;s48;s47;s46;s50;s51;s49;s39;s37;s40;s32;s34;;s67;s68;s69;s70;s67s71;s69;s70;s74;s73s75;s75;s77;s78;s74s79;s80;s71s81;s81;s79;s68;s85;s73s86;s87;s88;s76s89;s77;s90s91;s89;s92;s85;s67;s72;s82;s91;s78;s93s94;s95s96;s97;s99s100;s96s103;s97s98;s95;s86;s88;s93;s110;s107s108;s108s109;s109s110;s102;s107;s115s116;s104;s99;s94;s101;s114;s113;s112;s116;s117;s115;s105;s103;s106;s98;s100;;s133;s134;s135;s136;s133s137;s135;s136;s140;s139s141;s141;s143;s144;s140s145;s146;s137s147;s147;s145;s134;s151;s139s152;s153;s154;s142s155;s143;s156s157;s155;s158;s151;s133;s138;s148;s157;s144;s159s160;s161s162;s163;s165s166;s162s169;s163s164;s161;s152;s154;s159;s176;s173s174;s174s175;s175s176;s168;s173;s181s182;s170;s165;s160;s167;s180;s179;s178;s182;s183;s181;s171;s169;s172;s164;s166;;s199;s200;s201;s202;s199s203;s201;s202;s206;s205s207;s207;s209;s210;s206s211;s212;s203s213;s213;s211;s200;s217;s205s218;s219;s220;s208s221;s209;s222s223;s221;s224;s217;s199;s204;s214;s223;s210;s225s226;s227s228;s229;s231s232;s228s235;s229s230;s227;s218;s220;s225;s242;s239s240;s240s241;s241s242;s234;s239;s247s248;s236;s231;s226;s233;s246;s245;s244;s248;s249;s247;s237;s235;s238;s230;s232;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/948508/Gau-62832.inp" -scrdir="/localscratch/948508/" chk=cluster-4x4-4L-ABAB.chk nprocshared=40 mem=160GB #p wb97xd gen scrf=(solvent=h2o,smd) guess=read geom=allcheckpoint int 1/29=7,38=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,25=1,30=1,70=32201,72=1,74=-58,75=-5,116=-2/1,2,8,3 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=1,108=200/1 9/41=200,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 cluster-4x4-4L-ABAB. From the converged cluster-4x4-1L Redundant internal coordinates found in file. 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 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-1.0000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "cluster-4x4-4L-ABAB.chk" NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 3048 RedAO= T EigKep= 3.06D-05 NBF= 3048 NBsUse= 3048 1.00D-06 EigRej= -1.00D+00 NBFU= 3048 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 46 47 48 49 50 51 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 112 113 114 115 116 117 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 178 179 180 181 182 183 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 244 245 246 247 248 249 6-31g(d,p) 17 18 45 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 83 84 111 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 149 150 177 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 215 216 243 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 6-31g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 264 264 264 1.00e+00 60 T Grimme-D2 -0.5633152397 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C192H72 C1 1 C1 1 C1 1 0.0101277 0.0088935 0.0077935 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2011 2018 2033 2037 2050 MxSgAt= 264 MxSgA2= 258. 1 Closed 1 1 1 -7358.69495516447 -7358.69495516617 -0.000000001703 -7358.69495517 2 7.313052340765e+03 -1.372564328849e+05 6.251476630856e+04 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 31664950 IEndB= 31664950 NGot= 21474836480 MDV= 21453689011 LenX= 21453689011 LenY= 21443188171 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 1.4013 884.79 0.0000 0.000 609 613 0.34653 610 614 0.23904 611 613 0.23988 611 615 -0.23044 612 614 -0.28890 612 616 -0.34103 -7358.64345899 2 Singlet-A 1.4462 857.31 0.0166 0.000 609 614 0.15984 610 613 0.29764 611 614 -0.22830 611 616 0.15358 612 613 -0.26549 612 615 0.47452 3 Singlet-A 1.4954 829.13 0.0000 0.000 609 613 0.11801 609 615 -0.12993 610 614 0.11953 611 613 -0.23014 611 615 -0.35728 612 614 0.50070 612 616 -0.12446 4 Singlet-A 1.5254 812.79 0.2683 0.000 609 614 -0.21221 609 616 0.11283 611 614 -0.33292 612 613 0.49647 612 615 0.23715 5 Singlet-A 1.5989 775.44 0.3014 0.000 609 614 0.45185 609 616 0.17402 610 613 0.29789 610 615 0.13383 612 613 0.29099 612 615 -0.24063 6 Singlet-A 1.6123 768.99 0.0000 0.000 609 613 0.11530 609 615 -0.25970 610 614 -0.29624 610 616 -0.10461 611 613 0.45449 611 615 -0.16782 612 614 0.12859 612 616 0.25065 7 Singlet-A 1.6264 762.31 0.0000 0.000 609 613 0.42664 610 614 0.28954 611 615 0.16573 612 616 0.43713 8 Singlet-A 1.7023 728.32 0.0303 0.000 610 613 -0.30972 610 615 0.31292 611 614 0.22200 611 616 0.47968 612 615 0.10463 9 Singlet-A 1.7678 701.34 0.0000 0.000 609 615 0.46220 610 616 -0.43413 611 613 0.11552 611 615 -0.22103 10 Singlet-A 1.8966 653.72 1.0565 0.000 609 616 0.47517 610 615 -0.40216 611 614 0.26241 611 616 0.12419 612 615 0.10828 11 Singlet-A 2.2355 554.62 0.0000 0.000 609 613 0.18439 609 615 0.27988 611 613 0.24302 611 615 0.34260 612 614 0.34956 612 616 -0.25725 12 Singlet-A 2.2428 552.80 0.0075 0.000 609 614 0.25983 609 616 -0.25403 611 614 0.33211 611 616 -0.26072 612 613 0.25106 612 615 0.33094 13 Singlet-A 2.3671 523.79 0.0049 0.000 609 614 -0.25566 609 616 -0.28970 610 613 0.40110 610 615 -0.14442 611 614 0.21491 611 616 0.30262 612 613 0.13641 14 Singlet-A 2.3722 522.66 0.0000 0.000 609 613 -0.29993 610 614 0.32768 610 616 0.40271 611 613 0.28098 611 615 -0.11929 612 614 0.10322 612 616 0.14673 15 Singlet-A 2.4714 501.68 0.0000 0.000 605 616 -0.10024 606 615 -0.10412 607 614 0.17347 607 616 0.10030 608 613 0.45607 608 615 -0.21946 611 618 -0.12799 612 617 0.30017 612 619 -0.14386 16 Singlet-A 2.4997 495.99 0.0001 0.000 605 615 0.11143 606 616 0.10866 607 613 0.29569 608 614 0.37678 608 616 0.18460 609 619 0.11863 611 617 -0.24859 612 618 0.25326 612 620 0.13862 17 Singlet-A 2.5408 487.97 0.0000 0.000 605 614 0.12137 606 613 -0.19582 606 615 -0.13194 607 614 0.28497 607 616 -0.15058 608 615 0.29495 609 618 0.17077 610 617 0.20847 610 619 0.14517 611 618 -0.22824 611 620 0.13212 612 619 0.20940 18 Singlet-A 2.5591 484.49 0.0002 0.000 605 613 -0.16816 606 614 0.22069 607 615 -0.27235 608 616 0.28590 609 617 -0.22931 610 618 -0.24789 611 619 0.25370 612 620 0.23579 19 Singlet-A 2.7160 456.50 0.0000 0.000 607 614 -0.11577 608 613 -0.29692 608 615 0.14123 609 620 -0.19332 610 619 0.14806 611 618 -0.20660 611 620 -0.13015 612 617 0.37496 612 619 -0.16509 20 Singlet-A 2.7425 452.09 0.0003 0.000 607 613 0.17633 608 614 0.30240 608 616 0.13848 609 619 -0.23839 610 618 -0.14701 610 620 0.15095 611 617 0.30944 612 618 -0.23112 612 620 -0.12973 21 Singlet-A 2.7581 449.52 0.0000 0.000 609 614 -0.27936 609 616 0.26803 610 613 0.22107 610 615 0.41490 611 614 0.22864 611 616 -0.22877 612 615 0.12771 22 Singlet-A 2.7592 449.34 0.0000 0.000 609 613 -0.17644 609 615 -0.32488 610 614 0.35080 610 616 -0.34648 611 613 0.13968 611 615 0.27565 612 614 0.10250 612 616 -0.10582 23 Singlet-A 2.7740 446.94 0.0000 0.000 607 614 0.22535 607 616 -0.13156 608 615 0.30964 609 618 -0.27628 610 617 -0.26178 610 619 -0.19224 611 618 0.17447 611 620 -0.12648 612 619 -0.12074 24 Singlet-A 2.7946 443.66 0.0024 0.000 606 614 0.13518 607 615 -0.25082 608 616 0.34335 609 617 0.30078 610 618 0.26469 611 619 -0.18974 612 620 -0.12860 25 Singlet-A 2.9756 416.66 0.0006 0.000 605 615 -0.23877 606 614 0.27864 607 613 -0.20233 607 615 0.11151 608 614 0.20202 609 619 -0.19455 610 618 -0.14886 611 619 -0.24780 612 618 0.30867 26 Singlet-A 2.9783 416.29 0.0000 0.000 605 614 -0.27455 606 613 0.22238 606 615 0.19374 608 615 0.17293 609 618 -0.20708 611 618 -0.17363 611 620 0.11276 612 619 0.33592 27 Singlet-A 3.0016 413.06 0.0028 0.000 599 613 -0.18638 599 615 0.12661 601 616 0.18004 605 613 0.15896 607 613 -0.15484 607 615 0.12582 608 616 0.10482 609 617 0.15820 609 626 0.10190 609 627 0.11456 611 617 0.13206 611 627 0.15439 612 620 0.28492 612 628 0.17723 28 Singlet-A 3.0251 409.85 0.0000 0.000 597 613 0.15112 598 614 -0.11908 599 616 0.13288 601 613 -0.13745 601 615 0.16643 605 614 0.15375 606 615 -0.10173 607 616 -0.13512 609 625 -0.16280 610 626 -0.15677 611 618 0.12625 611 620 0.15810 611 628 0.15544 612 627 0.25297 29 Singlet-A 3.0319 408.93 0.0008 0.000 597 614 0.24168 597 616 -0.10341 598 613 -0.19049 598 615 -0.20165 601 614 0.10638 609 619 0.11225 609 626 -0.14713 609 627 0.11540 610 620 -0.11699 610 623 0.10764 610 625 -0.24035 611 617 0.10404 611 624 0.12385 611 626 0.19674 611 627 -0.13118 612 623 0.11475 612 625 -0.15357 30 Singlet-A 3.0344 408.60 0.0000 0.000 597 613 0.12181 597 615 0.19737 598 614 -0.23925 601 613 0.18049 609 620 -0.13732 609 625 -0.10164 609 628 -0.12230 610 626 -0.15406 610 627 0.18339 611 625 0.25259 612 617 -0.10695 612 624 -0.13840 612 626 -0.19819 31 Singlet-A 3.0500 406.50 0.0011 0.000 599 613 0.16999 599 615 -0.11985 601 614 -0.12673 601 616 -0.14451 605 613 0.25123 607 613 -0.14495 607 615 0.10087 608 616 0.18850 609 617 0.14849 609 627 -0.13197 611 617 0.11952 611 626 -0.12662 611 627 -0.10161 612 620 0.22503 612 623 0.11666 612 625 0.14505 612 628 -0.17769 32 Singlet-A 3.0687 404.03 0.0000 0.000 599 616 0.12078 601 613 -0.15350 601 615 0.11619 605 616 -0.17935 606 613 -0.13236 607 614 0.16569 607 616 0.27809 608 613 -0.13203 609 620 -0.15626 610 617 0.14284 611 618 -0.10532 611 620 -0.23587 612 617 -0.19376 612 626 0.10871 612 627 0.12953 33 Singlet-A 3.1022 399.66 0.0064 0.000 600 614 -0.12182 602 613 0.14835 603 615 0.15296 604 616 -0.22129 605 613 -0.20544 608 616 -0.10309 609 624 0.19369 610 623 -0.11263 611 624 0.16606 612 623 0.30481 612 628 0.10194 34 Singlet-A 3.1171 397.76 0.0055 0.000 604 616 -0.10004 605 613 0.10924 605 615 -0.16019 606 616 -0.23158 607 613 0.14015 607 615 -0.13753 609 617 0.19547 609 619 -0.22417 610 620 0.23227 610 621 -0.11361 611 617 -0.16525 611 619 0.12997 611 622 -0.13465 612 620 0.11312 612 623 0.12733 35 Singlet-A 3.1216 397.19 0.0000 0.000 605 616 0.21607 606 613 -0.19845 606 615 0.24317 607 616 0.13364 609 620 0.27218 610 617 0.19697 610 619 -0.24299 611 620 -0.11890 612 617 0.19160 36 Singlet-A 3.1509 393.48 0.0000 0.000 600 613 -0.17301 602 614 0.14317 603 614 0.11886 603 616 -0.14632 604 615 0.24840 609 618 0.11925 609 621 -0.13003 610 622 0.17746 610 624 0.12080 611 621 0.21824 611 623 -0.11081 612 622 0.21285 612 624 -0.23586 37 Singlet-A 3.2040 386.96 0.0016 0.000 600 614 0.13333 603 613 -0.21630 603 615 -0.12652 604 614 -0.26069 609 619 -0.13383 609 622 -0.10205 610 621 0.19401 611 622 0.27174 611 624 0.13935 612 621 0.26536 612 623 0.15381 38 Singlet-A 3.2242 384.54 0.0000 0.000 603 614 0.18171 604 613 0.26702 605 616 -0.12090 609 620 -0.10734 610 622 0.11510 610 631 -0.10657 611 621 0.21946 611 623 0.10633 611 630 -0.11773 612 622 0.16189 612 624 0.31928 612 626 -0.16172 612 629 0.11963 39 Singlet-A 3.2854 377.37 0.0014 0.000 605 615 -0.23232 606 614 0.15760 606 616 -0.10264 608 614 0.30305 609 619 0.19914 609 631 0.11616 610 618 0.14226 611 619 0.17849 611 629 0.11658 612 618 -0.29388 40 Singlet-A 3.3028 375.40 0.0000 0.000 605 614 -0.20998 606 613 0.10140 606 615 0.16933 608 613 0.11798 608 615 0.28084 609 618 0.22198 609 630 -0.10910 610 619 0.11358 611 618 0.16933 612 619 -0.28056 41 Singlet-A 3.3238 373.01 0.0000 0.000 595 616 -0.11225 603 614 0.16068 604 613 0.23344 605 614 0.11692 605 616 0.20682 608 613 0.22068 609 620 -0.18099 612 617 -0.19909 612 629 -0.14710 612 631 -0.12975 42 Singlet-A 3.3606 368.93 0.0117 0.000 596 613 0.14390 601 616 0.10547 602 613 -0.17358 604 616 -0.12968 605 613 0.22034 607 613 -0.10413 608 616 0.16597 609 617 -0.19959 611 617 -0.12729 612 620 -0.18806 612 621 -0.14551 612 623 0.25168 612 628 0.12884 43 Singlet-A 3.3807 366.74 0.0000 0.000 601 613 0.23471 602 614 -0.15556 604 615 0.17485 609 621 0.23138 610 622 -0.18652 611 625 -0.11452 612 622 0.21235 612 626 0.19037 612 635 -0.13902 44 Singlet-A 3.3811 366.70 0.0208 0.000 595 613 0.10797 602 615 -0.13772 608 616 -0.22149 609 617 0.12586 609 622 -0.22215 609 624 -0.13622 609 629 -0.15078 610 621 0.21546 610 630 -0.13124 611 631 -0.12843 612 620 0.23559 612 621 -0.13314 612 632 0.12696 45 Singlet-A 3.3922 365.50 0.0049 0.000 602 613 -0.13587 602 615 0.11154 603 613 0.18336 604 614 0.17684 607 613 0.26045 607 615 -0.17682 610 618 -0.12022 610 620 -0.14668 611 617 0.23525 611 619 -0.17439 611 629 0.11807 612 623 0.10416 612 630 -0.15650 46 Singlet-A 3.3991 364.76 0.0000 0.000 599 614 -0.10495 601 613 0.18897 601 615 -0.10977 602 614 0.19441 603 614 -0.13483 604 615 -0.14883 609 621 -0.17662 610 622 0.14960 612 622 -0.13050 612 624 0.25995 612 626 0.14615 612 627 0.17123 612 635 -0.11597 47 Singlet-A 3.4197 362.56 0.0000 0.000 600 615 0.15217 602 614 -0.14937 604 613 -0.25626 604 615 0.11673 606 613 0.14928 609 623 0.13179 610 617 0.13426 611 623 0.27463 611 628 0.12194 611 630 -0.10927 612 631 -0.10153 48 Singlet-A 3.4231 362.20 0.0055 0.000 602 615 -0.19963 603 615 0.10694 604 614 0.24148 604 616 0.10642 605 615 0.10741 609 622 -0.18203 609 624 0.25919 610 621 0.13884 611 624 0.15660 611 631 0.12527 612 623 -0.13663 612 630 -0.10581 612 632 -0.13579 49 Singlet-A 3.4353 360.91 0.0281 0.000 596 613 0.13078 596 615 -0.14265 599 613 -0.12786 600 614 -0.15367 602 613 0.24350 608 617 0.14685 608 619 -0.11700 609 635 0.10457 611 624 -0.12436 611 626 -0.13150 611 629 0.10458 611 635 0.12142 612 623 -0.16051 612 625 0.10189 612 630 -0.11023 612 633 0.10965 612 636 0.17508 50 Singlet-A 3.4380 360.63 0.0000 0.000 601 613 0.10578 603 614 0.11380 604 613 0.25619 604 615 -0.12644 605 616 -0.13316 609 623 -0.24498 610 624 0.20246 610 634 -0.10842 611 620 0.10725 611 632 0.10924 612 624 -0.10435 612 631 -0.15356 51 Singlet-A 3.4432 360.09 0.0000 0.000 600 613 -0.11725 602 616 -0.14088 603 614 0.13179 604 615 0.10223 606 613 -0.14523 607 614 0.19461 607 616 0.21615 609 623 0.18960 610 617 -0.18379 610 619 0.10607 611 620 0.22132 611 623 0.19053 611 630 0.10639 612 629 -0.11875 52 Singlet-A 3.4462 359.77 0.0207 0.000 598 613 0.10708 602 613 0.17925 603 615 0.15591 604 614 0.11642 609 629 -0.10364 610 620 0.11305 610 623 0.15985 610 630 -0.13953 610 633 -0.11776 611 624 0.20600 611 631 -0.15244 611 634 -0.11972 612 632 0.14433 53 Singlet-A 3.4682 357.49 0.0363 0.000 596 613 -0.12091 600 614 -0.24533 602 615 0.13990 603 613 0.27788 604 614 0.10685 610 623 -0.17789 611 622 0.16685 611 634 0.10297 612 621 0.14499 612 623 0.13338 54 Singlet-A 3.4696 357.34 0.0000 0.000 600 613 0.23175 602 614 -0.19529 603 614 -0.15749 606 615 0.14143 607 616 0.18130 609 618 0.10264 610 619 0.14810 610 622 0.12637 610 629 0.14725 611 620 0.13355 611 621 0.13393 611 630 -0.13658 612 631 -0.13716 55 Singlet-A 3.4832 355.95 0.0865 0.000 594 614 -0.11956 596 613 0.15598 603 613 0.16166 608 617 0.12798 609 626 -0.10332 609 629 0.10666 610 621 0.11149 610 623 -0.10679 610 625 -0.11808 610 630 0.16640 610 633 -0.11483 611 622 0.14945 611 626 0.12603 611 634 -0.13831 612 621 0.12417 612 636 0.12826 56 Singlet-A 3.4903 355.23 0.0000 0.000 594 613 0.10536 596 614 -0.13986 600 613 0.18441 602 614 -0.10118 603 614 -0.17133 604 615 -0.11550 608 618 -0.11619 609 621 -0.13616 609 630 -0.10705 610 622 0.17300 610 626 0.14730 610 629 -0.11007 610 634 -0.12000 611 621 0.13199 611 623 -0.15917 611 625 -0.10048 611 636 0.12216 612 631 0.11325 612 634 -0.10654 57 Singlet-A 3.5191 352.32 0.0000 0.000 601 613 -0.11921 602 616 0.15780 605 616 0.18111 606 613 -0.12818 606 615 0.17522 608 620 0.12232 609 620 -0.14289 609 628 -0.10258 610 617 -0.11399 610 619 0.15321 610 624 0.11326 610 634 -0.12339 611 633 -0.16208 612 629 0.11024 612 635 -0.17486 58 Singlet-A 3.5211 352.12 0.0274 0.000 602 613 -0.17598 602 615 0.15207 605 613 -0.18318 605 615 0.20523 606 616 0.22263 609 617 0.14683 609 619 -0.16915 609 624 -0.15010 610 620 0.16644 611 629 0.13584 612 630 -0.14112 612 632 -0.10739 59 Singlet-A 3.5358 350.65 0.0000 0.000 596 616 -0.12491 601 613 0.14083 605 616 0.13681 606 613 -0.11438 606 615 0.16605 607 619 0.10167 608 620 -0.14901 609 620 -0.14038 609 636 0.10793 610 619 0.10610 611 630 -0.14152 611 633 0.10793 612 629 0.22659 612 635 0.18269 60 Singlet-A 3.5497 349.28 0.0059 0.000 600 614 0.14552 603 615 -0.24406 604 616 0.31573 609 622 0.11874 609 624 0.17113 609 629 -0.10186 610 621 -0.16753 610 630 -0.10215 611 622 -0.11067 611 624 0.10434 612 623 0.12139 61 Singlet-A 3.5683 347.46 0.0499 0.000 596 615 0.14855 598 613 -0.10394 599 613 -0.13934 601 614 0.15999 603 615 -0.12885 604 616 0.14284 608 619 0.13174 609 624 0.13991 610 633 -0.10193 611 626 -0.13167 611 634 -0.12900 611 637 0.10237 612 625 0.18978 612 632 0.10535 62 Singlet-A 3.5743 346.87 0.0000 0.000 602 616 -0.19516 603 616 0.29662 604 615 -0.18678 610 624 0.13496 611 632 -0.12242 612 624 -0.22858 612 626 0.12930 612 629 0.16962 612 631 0.11566 63 Singlet-A 3.5850 345.84 0.0000 0.000 600 615 0.28495 602 616 0.22402 603 616 0.14143 609 623 -0.15391 609 632 0.11036 610 624 0.21742 610 631 0.11294 611 621 0.12259 611 623 0.14625 611 630 0.11207 64 Singlet-A 3.5975 344.64 0.0011 0.000 600 616 0.27996 602 615 0.20010 603 615 0.12883 604 616 0.13986 609 631 -0.10332 610 623 0.16726 610 632 -0.12941 611 624 0.24704 611 626 -0.14007 611 629 -0.16693 612 625 0.12022 612 630 0.11765 65 Singlet-A 3.6302 341.53 0.1522 0.000 594 614 -0.17152 596 613 0.30624 596 615 -0.10595 597 614 0.12124 598 613 -0.13041 599 613 0.11809 602 613 0.10737 609 626 0.23759 609 635 -0.12180 609 637 -0.11032 610 625 0.13088 610 638 0.10494 611 635 -0.10726 612 628 -0.15159 66 Singlet-A 3.6439 340.25 0.0000 0.000 594 613 0.16018 596 614 -0.18941 597 613 -0.17949 597 615 -0.10873 598 614 0.20748 602 614 -0.11283 609 625 -0.11003 609 638 -0.13575 610 626 -0.19888 610 637 0.14544 611 625 0.17413 611 638 0.10989 612 627 0.15997 612 640 -0.12817 67 Singlet-A 3.6823 336.70 0.0000 0.000 594 613 -0.11097 596 614 0.12100 596 616 0.10783 599 614 0.13724 601 615 -0.21069 609 625 0.23239 610 626 0.12567 611 625 0.18240 611 628 0.13342 612 626 -0.19997 612 627 0.33945 68 Singlet-A 3.7059 334.56 0.0144 0.000 591 616 -0.11774 592 615 0.12735 593 614 -0.19065 593 616 -0.10661 595 613 0.38634 595 615 -0.17146 599 613 -0.16014 601 616 -0.15495 605 613 0.12003 609 629 0.13029 612 632 -0.12331 69 Singlet-A 3.7154 333.71 0.0729 0.000 597 614 -0.15626 599 615 -0.24800 601 614 0.26758 602 615 -0.11204 609 627 0.17643 610 625 -0.17663 611 627 0.17216 612 625 0.20088 612 628 -0.13128 70 Singlet-A 3.7158 333.67 0.0000 0.000 596 614 -0.13703 596 616 -0.10949 599 614 0.18486 601 613 -0.13486 601 615 -0.13446 602 616 -0.11329 605 614 0.15688 607 614 -0.13271 607 616 0.13091 608 615 0.13122 609 618 0.12614 609 628 -0.16289 611 618 0.16375 611 628 -0.13512 612 617 0.14108 612 619 0.17104 612 635 -0.11125 71 Singlet-A 3.7253 332.82 0.0668 0.000 590 613 0.10360 596 613 -0.10447 599 613 0.18978 601 614 -0.13835 605 613 0.12871 605 615 0.15716 607 613 -0.11738 607 615 -0.17272 608 614 0.13769 608 616 -0.10802 609 619 0.12814 609 627 0.15877 611 619 0.17253 611 627 0.14333 612 618 0.19083 612 620 -0.14102 612 625 0.14755 72 Singlet-A 3.7327 332.15 0.0000 0.000 593 613 0.13463 595 614 -0.13507 597 613 0.12760 599 614 0.29311 601 613 -0.10201 601 615 -0.25908 605 614 -0.13165 607 614 0.13708 608 615 -0.10380 611 618 -0.11255 611 620 0.10065 612 619 -0.17503 612 627 -0.11251 73 Singlet-A 3.7388 331.61 0.2269 0.000 596 615 0.10835 599 613 0.18143 605 615 -0.14358 607 613 0.12742 607 615 0.13078 608 614 -0.13356 609 619 -0.10469 609 627 0.17547 609 637 -0.11740 610 638 0.10320 611 617 -0.10654 611 619 -0.11230 611 627 0.15483 612 618 -0.14571 612 625 0.15353 612 628 0.18191 612 632 -0.12121 612 642 0.10253 74 Singlet-A 3.7582 329.90 0.1113 0.000 596 615 -0.18751 599 615 0.34269 601 614 -0.34087 609 627 0.12020 610 625 -0.11531 611 627 0.10627 612 625 0.19908 75 Singlet-A 3.7641 329.39 0.0000 0.000 589 614 0.11600 594 613 -0.14364 594 615 -0.15646 595 616 -0.10430 596 614 0.20616 599 614 -0.11750 601 613 -0.13036 601 615 0.15299 609 628 -0.20409 610 627 0.15367 610 634 -0.12338 611 633 -0.11844 612 637 -0.16236 76 Singlet-A 3.7719 328.70 0.2748 0.000 588 614 -0.11292 589 613 -0.10038 593 614 0.10285 594 614 0.18992 596 613 -0.15284 596 615 -0.18665 597 614 0.15106 598 613 -0.14187 599 613 0.10625 601 616 0.10306 609 627 -0.17293 609 634 0.13679 610 628 0.14067 610 633 -0.17758 611 634 -0.15843 77 Singlet-A 3.7763 328.32 0.0000 0.000 591 615 0.13289 592 614 0.12083 592 616 -0.10131 593 613 -0.22277 593 615 -0.10786 595 614 0.26414 596 616 -0.12432 609 625 0.14777 610 629 0.10458 611 625 0.10182 612 622 0.10600 612 627 0.12859 612 631 -0.11946 78 Singlet-A 3.7817 327.86 0.0000 0.000 593 613 0.12318 595 614 -0.13784 599 614 -0.15774 601 615 0.24450 602 614 -0.12386 609 623 -0.12544 609 625 0.19352 609 633 -0.12520 610 626 0.11192 610 627 -0.13726 610 634 0.10426 611 636 -0.12209 612 626 -0.13291 612 627 0.10436 612 635 -0.13247 79 Singlet-A 3.7825 327.78 0.0751 0.000 595 613 -0.13148 596 613 0.17716 601 616 -0.22087 609 626 -0.22522 609 627 -0.10858 609 629 -0.11711 611 626 -0.13641 612 621 0.14045 612 628 0.32249 612 636 -0.11192 80 Singlet-A 3.8141 325.07 0.0000 0.000 599 616 -0.19776 601 613 -0.15353 602 616 -0.13174 607 614 -0.12696 609 623 -0.10106 609 628 0.26349 609 632 -0.11597 611 628 0.16720 612 626 -0.20733 612 629 -0.11623 612 635 -0.10049 612 637 -0.12714 81 Singlet-A 3.8178 324.76 0.0373 0.000 591 614 0.14261 592 613 0.15591 593 616 0.10233 595 615 0.20442 601 616 -0.15804 609 622 -0.11371 609 627 -0.11036 609 637 -0.10608 610 620 0.10929 610 621 0.10177 610 623 -0.10451 610 628 0.10254 610 638 0.10344 611 617 0.11063 611 626 0.10564 611 627 0.12165 612 618 0.10218 612 621 -0.10067 612 630 0.10186 82 Singlet-A 3.8293 323.78 0.0000 0.000 594 615 -0.16050 596 616 -0.28825 597 615 -0.11808 599 616 0.29750 601 613 0.27740 611 628 0.11068 612 635 -0.10450 612 637 0.12614 83 Singlet-A 3.8365 323.17 0.0272 0.000 591 614 0.12062 592 613 0.12414 592 615 0.10695 593 614 -0.16157 595 613 0.13810 596 615 -0.11220 599 613 0.20436 601 616 0.22796 609 626 -0.11560 609 637 0.14746 611 637 0.11494 612 628 0.10772 612 636 -0.15348 612 642 -0.12663 84 Singlet-A 3.8481 322.20 0.0000 0.000 605 616 -0.11681 606 613 -0.16037 607 614 -0.12680 609 618 -0.16608 609 620 -0.13723 609 623 0.10710 609 628 -0.10384 610 617 0.18999 610 626 0.11846 610 627 0.23516 611 620 0.17812 611 625 -0.10970 611 628 0.18231 612 637 0.12064 85 Singlet-A 3.8520 321.87 0.0123 0.000 596 615 -0.10969 601 616 -0.15778 606 614 0.11664 606 616 0.19332 607 613 0.12655 609 617 0.20539 610 618 -0.19625 610 620 -0.16866 610 628 -0.12983 611 617 -0.10912 611 619 0.14953 611 627 -0.14166 612 620 -0.16180 86 Singlet-A 3.8578 321.38 0.0000 0.000 591 613 -0.17523 592 614 -0.17806 593 615 0.16552 595 616 0.19312 602 616 0.14835 604 613 0.11723 609 621 -0.13094 609 623 0.10521 611 618 -0.14981 611 628 -0.10741 611 630 0.10563 612 619 -0.13311 612 629 -0.15077 612 637 -0.12629 87 Singlet-A 3.8657 320.73 0.0100 0.000 591 614 -0.13513 592 613 -0.14466 595 615 -0.12207 605 615 -0.12878 607 613 0.11259 607 615 0.10241 608 614 -0.13394 609 619 0.10720 609 627 -0.11939 609 640 0.11345 610 620 0.10770 610 628 0.15693 610 630 -0.10673 611 617 0.10957 611 619 0.10999 611 627 0.13300 611 629 0.15256 611 637 0.17031 612 618 0.14293 612 638 0.13377 88 Singlet-A 3.8719 320.21 0.0000 0.000 597 615 0.11616 599 616 -0.20564 601 613 -0.10288 604 620 -0.10271 609 642 -0.11885 610 627 -0.13303 610 640 -0.10345 611 618 -0.11046 611 628 -0.12785 611 638 0.18664 612 617 -0.11626 612 626 0.10143 612 637 0.31618 89 Singlet-A 3.8798 319.56 0.0808 0.000 590 613 0.12483 598 613 -0.12417 605 613 0.10138 606 614 0.10532 606 616 0.12246 609 627 -0.17477 610 628 0.20423 610 638 -0.16568 611 624 0.11308 611 627 0.15505 611 637 -0.15990 612 638 -0.14990 90 Singlet-A 3.8890 318.80 0.0000 0.000 597 613 0.13942 597 615 -0.12030 598 616 -0.13486 599 616 -0.14911 605 614 0.11886 605 616 0.10004 606 613 0.17898 607 616 0.11639 609 620 0.12024 609 628 -0.13082 609 630 0.12451 610 617 -0.10615 610 627 0.17302 611 618 -0.12722 611 623 -0.11739 611 625 -0.10623 611 628 0.11208 612 624 0.12422 91 Singlet-A 3.9060 317.42 0.0000 0.000 591 613 0.12690 592 614 0.14241 593 615 -0.10432 597 613 0.15348 598 614 -0.10969 598 616 -0.10418 605 616 -0.14139 609 618 -0.15634 610 617 0.13628 610 627 -0.14771 610 637 0.11417 611 620 0.19377 611 628 -0.18066 612 619 -0.15765 92 Singlet-A 3.9060 317.42 0.0389 0.000 597 614 0.12319 597 616 0.27126 598 613 -0.25757 598 615 0.24625 609 619 0.11992 610 620 0.11430 611 617 0.13712 611 626 -0.10539 611 627 -0.10899 611 637 -0.11189 612 618 0.13890 612 638 -0.10917 93 Singlet-A 3.9138 316.79 0.0000 0.000 597 613 0.28037 597 615 -0.21740 598 614 -0.13225 598 616 -0.23714 599 614 -0.10149 599 616 -0.15958 605 614 -0.11308 607 616 -0.10177 609 628 0.12019 611 618 0.10845 612 619 0.10137 94 Singlet-A 3.9281 315.64 0.0263 0.000 597 616 0.24022 598 613 -0.16871 598 615 0.20400 599 613 -0.10769 601 616 -0.14311 609 631 -0.10854 611 626 0.10445 611 637 0.14756 612 638 0.15171 95 Singlet-A 3.9415 314.56 0.0000 0.000 595 614 0.10769 597 615 0.12021 602 614 -0.13548 604 615 0.15016 605 614 -0.11056 607 614 0.15547 607 616 -0.11437 609 620 -0.14720 609 630 0.20049 610 617 0.12781 611 618 0.15442 611 630 0.12675 612 631 0.22350 96 Singlet-A 3.9453 314.26 0.0099 0.000 608 635 -0.10835 609 644 0.16460 610 639 -0.10650 610 643 0.13408 611 641 0.21004 611 644 0.11923 612 639 0.47819 612 643 -0.14609 97 Singlet-A 3.9574 313.30 0.0000 0.000 588 613 -0.11861 590 614 0.16596 597 615 0.15912 598 616 0.14104 604 615 -0.12420 609 625 0.13809 609 638 -0.11731 609 639 -0.10031 610 626 0.11478 610 637 0.12705 611 638 0.10607 611 639 -0.13181 612 622 0.10969 612 640 -0.13015 98 Singlet-A 3.9590 313.17 0.0274 0.000 595 615 -0.12033 600 614 -0.12336 603 615 -0.11521 604 614 -0.17377 605 615 0.11793 607 613 -0.11636 607 615 -0.16770 609 617 -0.11877 609 619 -0.11004 609 631 0.16738 610 630 -0.14271 611 619 -0.15619 611 624 0.12193 611 631 0.15823 612 620 0.12163 612 630 0.20242 99 Singlet-A 3.9805 311.48 0.1085 0.000 584 615 0.10908 588 614 -0.15840 590 613 0.25016 597 616 -0.11146 598 615 -0.14049 601 616 -0.10570 609 617 -0.11125 609 624 0.12644 610 618 0.16255 610 620 0.18883 610 628 -0.12050 611 617 0.15111 612 632 0.12799 100 Singlet-A 3.9821 311.35 0.0000 0.000 609 639 0.16240 609 643 -0.17877 610 644 -0.12355 611 639 0.35591 612 641 0.29335 612 644 0.15117 101 Singlet-A 3.9885 310.85 0.0000 0.000 591 615 -0.10209 602 614 0.15301 603 614 -0.13409 604 615 -0.10521 609 630 0.24957 610 622 -0.10794 610 631 -0.13957 611 623 0.10359 611 630 0.17371 612 622 0.21000 612 631 0.28777 102 Singlet-A 3.9910 310.66 0.0064 0.000 591 614 0.12240 600 614 0.10368 602 615 -0.14157 604 614 0.17637 609 622 0.20837 609 631 0.20178 610 621 -0.11052 610 630 -0.12530 611 622 0.13915 611 631 0.14548 612 621 0.16121 612 630 0.31090 103 Singlet-A 4.0013 309.86 0.0029 0.000 590 613 -0.15945 602 613 -0.14444 603 613 0.12185 604 616 -0.21564 609 624 0.18682 609 626 -0.14850 609 629 0.12304 611 624 0.11365 612 623 -0.17301 612 632 0.25918 104 Singlet-A 4.0185 308.54 0.0000 0.000 607 616 0.12284 609 632 0.16842 609 639 -0.20456 610 640 0.14244 610 641 0.22043 611 632 0.10458 611 643 0.18314 612 622 0.10209 612 629 0.11463 612 634 -0.11863 105 Singlet-A 4.0204 308.39 0.0108 0.000 609 634 -0.11212 609 640 -0.11316 609 641 -0.23985 610 639 0.28472 610 643 0.21030 611 641 0.23054 611 644 -0.12960 612 633 -0.11399 612 643 0.18143 106 Singlet-A 4.0221 308.26 0.0000 0.000 591 613 0.10483 595 616 -0.10718 602 616 0.17076 603 616 -0.14524 604 613 0.21973 609 621 -0.12077 609 623 0.16758 609 628 0.11444 611 623 0.12762 611 628 0.12650 612 624 -0.15276 612 629 0.19718 612 635 -0.16947 107 Singlet-A 4.0474 306.33 0.1854 0.000 590 615 0.10161 600 616 0.10798 603 613 -0.11299 605 613 -0.16738 606 616 -0.12381 609 629 0.26614 609 631 0.13130 611 624 -0.11036 611 629 0.13726 612 621 -0.14480 612 628 0.15873 612 632 0.23667 108 Singlet-A 4.0545 305.79 0.0000 0.000 588 615 0.10793 590 616 0.18520 591 613 -0.12247 599 616 -0.10915 604 613 0.11438 607 616 0.12801 609 618 -0.10254 609 639 0.22066 610 617 0.11058 610 641 -0.20703 611 620 0.10152 611 643 -0.16874 612 644 0.11577 109 Singlet-A 4.0575 305.57 0.0000 0.000 588 615 -0.11076 590 616 -0.10866 595 616 0.11622 600 613 -0.13137 603 616 0.15490 609 632 0.16216 610 624 -0.16646 610 626 0.10804 610 629 -0.12855 611 630 0.12971 611 632 0.31880 611 636 -0.10346 612 629 0.15867 110 Singlet-A 4.0613 305.28 0.0056 0.000 584 613 0.14371 587 614 0.14067 588 614 -0.11958 588 616 0.13991 589 613 0.10042 590 615 0.23062 591 614 0.10250 602 615 -0.11719 607 613 0.12446 609 631 -0.13895 610 623 0.10084 610 632 -0.15211 612 633 0.13259 111 Singlet-A 4.0690 304.70 0.0267 0.000 588 614 -0.13018 590 615 0.14427 595 615 -0.14304 602 613 -0.18148 603 615 0.10673 604 614 -0.11974 606 616 -0.11733 607 615 0.10575 609 624 0.12594 610 632 0.18437 611 629 -0.15471 611 631 -0.11709 612 623 -0.10825 612 632 -0.11119 112 Singlet-A 4.0788 303.97 0.0000 0.000 587 615 -0.13801 588 613 0.14803 589 614 -0.11423 590 614 -0.15428 608 618 0.12764 609 632 0.16729 609 633 0.19078 610 631 0.11992 610 634 -0.10578 611 633 0.14244 612 629 0.10888 612 634 0.23519 612 635 -0.11814 113 Singlet-A 4.0900 303.14 0.0280 0.000 603 613 0.15871 603 615 -0.14233 605 613 -0.14278 606 614 -0.12069 606 616 -0.12059 607 613 -0.10581 609 634 0.16496 610 623 0.16995 611 634 0.15673 612 633 0.23387 114 Singlet-A 4.0949 302.78 0.0000 0.000 588 615 -0.10827 590 616 -0.13995 595 616 0.16382 600 615 -0.16685 603 616 -0.11792 606 613 0.10167 609 632 0.20909 610 624 0.12855 610 626 -0.11469 610 631 0.25136 611 632 -0.10510 611 633 -0.11912 612 634 -0.14297 115 Singlet-A 4.1006 302.36 0.0000 0.000 588 613 -0.14620 590 614 0.14189 600 613 0.18268 600 615 -0.14926 602 616 -0.12831 605 616 -0.10193 606 613 -0.14546 609 623 -0.14310 610 629 -0.14403 611 623 0.16826 611 628 0.10435 611 630 0.10946 611 632 0.10497 611 633 0.13374 612 634 0.13564 116 Singlet-A 4.1059 301.97 0.0500 0.000 600 616 0.10517 603 613 -0.19691 606 616 0.16230 609 631 0.11753 609 634 0.16114 610 618 0.10382 610 623 -0.14213 610 633 -0.11100 610 639 0.10264 611 624 -0.13396 611 634 0.11947 612 633 0.19974 612 643 0.10160 117 Singlet-A 4.1204 300.90 0.0000 0.000 588 615 0.13823 599 616 0.10651 605 614 -0.10833 605 616 -0.12870 606 613 -0.16579 607 614 -0.14274 609 620 0.12713 609 632 0.18174 610 617 -0.11441 610 631 0.17325 118 Singlet-A 4.1302 300.19 0.0795 0.000 606 614 0.14196 606 616 0.14260 609 629 0.17230 609 631 0.17582 610 620 0.10261 610 623 0.19237 610 630 0.13786 610 632 0.21063 610 633 0.12759 611 629 -0.19804 611 631 -0.20420 119 Singlet-A 4.1427 299.29 0.0000 0.000 587 613 -0.11566 596 616 -0.15301 605 617 -0.15504 607 617 0.12896 609 623 0.10167 609 636 -0.26572 609 639 -0.10739 611 636 -0.19558 612 634 0.10758 612 635 0.27713 120 Singlet-A 4.1428 299.28 0.1167 0.000 587 616 0.11155 594 616 0.10690 604 616 -0.11939 605 620 0.11313 608 617 0.19213 609 635 -0.28753 611 635 -0.21064 612 636 0.32807 121 Singlet-A 4.1520 298.61 0.0000 0.000 588 613 -0.10005 590 614 0.13098 600 613 -0.15341 604 615 -0.10818 605 616 -0.12355 607 616 -0.11085 609 623 0.11462 609 633 0.20497 610 629 0.18031 610 631 0.12477 610 634 -0.13324 611 623 -0.17498 611 636 0.12027 612 631 0.12308 612 640 0.12917 122 Singlet-A 4.1846 296.28 0.0355 0.000 590 615 -0.11526 591 614 0.18270 592 613 0.11213 592 615 0.12541 593 614 0.10701 595 615 -0.15541 602 615 -0.11854 603 615 0.17414 604 614 -0.17411 604 616 0.17860 609 622 -0.12181 611 622 -0.12512 611 629 0.10482 611 635 -0.11044 612 621 0.13267 612 632 0.10141 123 Singlet-A 4.1879 296.05 0.0000 0.000 595 616 -0.10585 600 615 0.14661 602 616 -0.12581 603 614 -0.15520 603 616 0.15941 604 613 0.14185 604 615 0.19798 605 616 0.10470 609 621 -0.15280 611 621 -0.17412 611 623 -0.10419 612 622 0.17959 124 Singlet-A 4.2038 294.93 0.2631 0.000 589 613 0.11887 589 615 -0.10462 594 616 -0.13113 606 617 -0.16977 607 620 0.11401 609 635 -0.19839 610 628 0.10481 610 633 0.13183 610 636 0.28576 611 635 0.30701 125 Singlet-A 4.2086 294.60 0.0000 0.000 589 616 -0.12083 594 615 -0.12843 596 614 0.10665 606 618 0.10596 606 620 0.11280 607 617 -0.15675 609 633 -0.16909 609 636 -0.21353 610 624 -0.10006 610 635 0.32717 611 636 0.20063 612 635 0.12109 126 Singlet-A 4.2253 293.44 0.0000 0.000 591 615 -0.27661 592 614 -0.19547 593 613 0.14394 593 615 -0.23117 594 613 -0.10306 595 614 0.32557 603 616 0.10569 127 Singlet-A 4.2390 292.48 0.1464 0.000 591 614 -0.22766 592 613 -0.16579 595 615 0.28012 603 615 0.10283 604 616 0.11065 605 615 0.10240 609 622 -0.11520 611 622 -0.13446 612 621 0.13487 128 Singlet-A 4.2493 291.77 1.5487 0.000 588 614 -0.10209 590 613 0.20087 591 614 0.12019 595 615 -0.11952 596 613 -0.14026 597 614 -0.10559 599 615 0.12315 601 616 0.11307 607 618 0.10237 608 617 0.20147 609 626 -0.13208 609 635 -0.17331 610 633 0.12911 610 638 0.10069 611 640 -0.12060 612 642 0.13398 129 Singlet-A 4.2631 290.83 0.0000 0.000 590 616 0.12582 591 613 0.28225 592 614 0.14030 593 613 0.12801 595 616 0.30918 596 616 -0.10921 599 616 -0.11159 603 616 0.14171 612 622 0.11896 130 Singlet-A 4.2913 288.92 0.1023 0.000 593 616 0.17651 595 613 0.10556 600 614 0.17575 600 616 0.25503 602 613 0.15279 603 613 0.10363 609 619 0.12213 609 624 0.17907 610 618 -0.10211 610 620 0.15318 610 623 0.12172 611 624 -0.16719 131 Singlet-A 4.3071 287.86 0.0000 0.000 587 613 -0.11574 587 615 0.10008 600 613 -0.12216 603 616 -0.13166 609 618 -0.17669 609 620 0.15718 610 617 0.14127 610 619 0.26236 610 624 0.16637 611 618 0.15249 611 620 -0.14365 132 Singlet-A 4.3155 287.30 0.0618 0.000 587 614 0.12639 591 616 0.11139 593 616 0.13096 600 616 0.10078 605 615 -0.13509 606 614 -0.12882 606 616 0.13467 609 617 -0.12424 609 619 -0.18572 610 618 0.22855 610 620 -0.17929 611 619 0.18342 133 Singlet-A 4.3193 287.05 0.0000 0.000 586 616 -0.10684 587 613 0.19767 589 614 0.15464 596 614 -0.13185 602 616 0.11954 603 614 0.10498 606 615 -0.11746 608 620 0.17772 609 618 -0.10164 610 619 0.15611 611 620 -0.10260 612 635 0.10132 134 Singlet-A 4.3248 286.68 0.0441 0.000 586 613 0.14675 591 616 0.27722 592 615 -0.16717 593 616 0.12194 595 613 0.25467 608 617 -0.14217 608 624 -0.10593 135 Singlet-A 4.3319 286.21 0.0000 0.000 581 616 0.10898 585 613 -0.24083 585 615 0.14160 587 613 -0.18521 587 615 0.24485 589 614 0.10407 596 614 -0.17584 609 633 0.12092 610 619 -0.12604 136 Singlet-A 4.3462 285.27 0.0021 0.000 581 613 -0.12503 587 614 0.24017 589 615 0.12165 596 615 -0.18728 609 619 0.15077 609 634 -0.11748 610 618 -0.15770 610 620 0.16179 611 619 -0.12599 612 633 -0.10546 137 Singlet-A 4.3530 284.82 0.0000 0.000 581 614 -0.14145 585 613 0.19115 587 613 0.16578 589 614 0.14605 594 613 -0.10808 596 614 -0.10822 600 613 -0.10494 608 618 -0.10038 610 619 -0.12871 611 633 0.10200 138 Singlet-A 4.3555 284.66 0.0524 0.000 587 616 0.22167 589 615 -0.10541 593 616 0.10150 596 613 0.13311 605 620 0.10139 608 626 0.14636 608 627 0.14120 612 639 -0.10041 612 642 0.11031 139 Singlet-A 4.3613 284.28 0.0000 0.000 585 613 0.13365 596 617 0.10092 599 617 -0.15281 599 619 0.10631 601 620 0.13868 605 627 0.10492 607 627 -0.13603 608 625 -0.11890 608 628 0.19710 612 656 0.12884 140 Singlet-A 4.3683 283.83 0.0000 0.000 597 618 -0.13692 598 617 0.10852 598 619 0.11749 606 625 -0.13895 607 626 0.18872 608 625 0.18049 609 625 0.10513 610 654 0.10648 611 653 -0.11078 612 626 0.10836 141 Singlet-A 4.3705 283.68 0.0006 0.000 572 613 -0.10294 581 613 -0.10276 585 614 0.10370 597 617 -0.12500 598 618 0.14059 606 626 -0.14583 607 623 -0.10253 607 625 0.15691 608 627 -0.13775 142 Singlet-A 4.3754 283.37 0.1021 0.000 585 614 -0.11173 587 616 -0.11161 591 616 0.17671 592 615 -0.13582 608 626 0.16846 608 627 0.16074 143 Singlet-A 4.3811 283.00 0.0000 0.000 591 615 -0.10417 594 613 0.14938 602 616 -0.12055 607 617 0.11823 608 618 0.25595 608 620 0.19953 609 623 0.10177 610 624 0.16107 612 634 -0.11753 612 635 0.10614 144 Singlet-A 4.3907 282.38 0.0309 0.000 586 615 -0.11114 596 615 -0.16218 606 617 -0.10738 607 618 0.15507 607 620 -0.13918 608 619 0.28317 609 634 -0.11233 609 637 -0.10311 611 626 0.14055 612 625 0.13675 145 Singlet-A 4.3999 281.79 0.0000 0.000 591 613 -0.10206 592 616 -0.15474 594 613 -0.12947 594 615 0.12854 605 614 0.14894 605 616 -0.12109 606 613 0.11264 606 615 0.15622 607 617 0.10203 609 620 0.10108 610 619 0.12324 611 636 0.10976 146 Singlet-A 4.4033 281.57 0.0301 0.000 592 613 -0.11350 592 615 0.12723 594 614 -0.14037 594 616 -0.14411 605 615 0.13228 606 614 0.13274 608 617 -0.11092 609 622 0.12166 611 622 0.17962 612 621 -0.17949 147 Singlet-A 4.4050 281.46 0.0000 0.000 583 615 0.11855 585 613 0.11288 606 615 -0.10690 607 619 0.20258 608 618 0.13369 608 620 -0.19979 609 621 0.11446 611 621 0.17778 612 622 -0.15576 148 Singlet-A 4.4120 281.02 0.0000 0.000 591 613 0.10978 591 615 -0.20391 592 616 0.28769 593 613 -0.26716 593 615 0.16620 609 623 -0.11066 611 625 0.12974 612 626 0.13088 149 Singlet-A 4.4186 280.59 0.0784 0.000 581 613 -0.11318 585 614 0.12609 605 615 -0.13543 606 614 -0.13887 606 616 0.13104 609 626 0.12036 609 640 -0.12320 611 622 -0.11703 611 626 0.15241 611 627 -0.14403 611 640 -0.11924 612 625 0.17896 612 638 0.15703 150 Singlet-A 4.4229 280.32 0.0000 0.000 591 615 -0.14008 592 616 0.18269 593 613 -0.11099 594 613 0.10060 596 616 0.12129 605 614 0.13471 605 616 -0.13834 606 615 0.17164 607 619 0.10730 608 620 -0.10268 609 625 -0.11182 610 619 0.11169 611 621 -0.10283 611 625 -0.10803 612 622 0.10483 612 626 -0.10971 151 Singlet-A 4.4265 280.10 0.5584 0.000 583 614 0.10266 585 614 0.10267 593 616 0.14817 600 616 -0.10196 601 616 -0.10280 607 618 0.10121 608 617 0.22212 609 624 -0.10734 610 623 -0.16882 611 624 0.10852 612 636 -0.11629 152 Singlet-A 4.4295 279.91 0.0591 0.000 585 614 -0.13338 591 616 -0.14782 592 613 -0.22024 592 615 0.25177 593 614 0.13242 593 616 0.19271 605 615 -0.13227 606 614 -0.10492 606 616 0.13282 610 620 0.12375 612 642 0.10464 153 Singlet-A 4.4404 279.22 0.0000 0.000 594 613 -0.13539 596 614 -0.12646 606 615 -0.11547 609 628 -0.10421 609 638 -0.25680 610 635 0.13435 610 637 0.15896 611 625 -0.11372 611 636 0.13978 611 638 -0.11375 612 640 0.27091 154 Singlet-A 4.4485 278.71 0.0829 0.000 587 616 -0.11658 606 614 -0.11689 606 616 0.12015 609 640 -0.21848 610 638 -0.16080 611 626 -0.13877 611 627 0.10578 611 640 -0.13847 612 625 -0.16272 612 638 0.24417 155 Singlet-A 4.4568 278.19 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2.46201 2.46712 2.46738 2.47240 2.47393 2.47457 2.47830 2.47947 2.47988 2.48119 2.48185 2.48399 2.48544 2.48562 2.48619 2.48696 2.48745 2.48998 2.49109 2.49312 2.49361 2.49438 2.49482 2.49713 2.49957 2.50057 2.50095 2.50255 2.50315 2.50548 2.50549 2.50812 2.50854 2.51097 2.51190 2.51210 2.51405 2.51550 2.51725 2.51777 2.51812 2.52010 2.52031 2.52354 2.52432 2.52467 2.52634 2.52723 2.52944 2.53180 2.53288 2.53306 2.53337 2.53399 2.53541 2.53642 2.53718 2.53734 2.53847 2.53881 2.54075 2.54305 2.54347 2.54712 2.54774 2.55110 2.55479 2.55596 2.55749 2.55983 2.56005 2.56112 2.56258 2.56429 2.56459 2.56463 2.56747 2.56926 2.57032 2.57179 2.57307 2.57522 2.57816 2.58021 2.58103 2.58232 2.58312 2.58312 2.58468 2.58485 2.58546 2.58680 2.58841 2.59017 2.59127 2.59382 2.59485 2.59718 2.59834 2.59861 2.60155 2.60543 2.60614 2.60713 2.60774 2.60947 2.61030 2.61205 2.61238 2.61652 2.61766 2.61852 2.61906 2.61954 2.62124 2.62130 2.62503 2.62573 2.62994 2.63130 2.63200 2.63452 2.63484 2.63723 2.63860 2.63946 2.63960 2.64111 2.64158 2.64248 2.64313 2.64532 2.64667 2.64775 2.64840 2.64969 2.65078 2.65137 2.65225 2.65280 2.65293 2.65494 2.65705 2.65724 2.65818 2.65915 2.66152 2.66313 2.66313 2.66421 2.66444 2.66844 2.66866 2.67033 2.67071 2.67308 2.67422 2.67478 2.67892 2.67929 2.68076 2.68268 2.68341 2.68519 2.68568 2.68881 2.69053 2.69136 2.69167 2.69450 2.69458 2.69527 2.69549 2.69668 2.69728 2.69776 2.69816 2.69881 2.69896 2.69925 2.70113 2.70118 2.70308 2.70327 2.70397 2.70788 2.70788 2.70876 2.71000 2.71261 2.71377 2.71433 2.71467 2.71468 2.71810 2.71922 2.72060 2.72207 2.72248 2.72877 2.73077 2.73087 2.73184 2.73268 2.73445 2.73492 2.73793 2.73835 2.73861 2.73937 2.74044 2.74203 2.74248 2.74807 2.74928 2.75211 2.75486 2.75489 2.75822 2.75923 2.76248 2.76292 2.76382 2.76570 2.76698 2.76740 2.76802 2.76932 2.77182 2.77209 2.77248 2.77386 2.77474 2.77511 2.77653 2.77965 2.78001 2.78218 2.78286 2.78324 2.78539 2.78756 2.78848 2.78937 2.79033 2.79171 2.79209 2.79664 2.79673 2.79822 2.79860 2.79985 2.80117 2.80419 2.80619 2.81019 2.81172 2.81197 2.81227 2.81411 2.81432 2.81541 2.81582 2.81678 2.81698 2.81834 2.81892 2.82129 2.82139 2.82241 2.82389 2.82419 2.82487 2.82504 2.82671 2.82724 2.82743 2.82871 2.83146 2.83285 2.83415 2.83765 2.83809 2.83890 2.83980 2.84037 2.84119 2.84313 2.84340 2.84583 2.85111 2.85214 2.85634 2.85878 2.85893 2.86417 2.86615 2.86649 2.86700 2.86906 2.86940 2.87044 2.87060 2.87408 2.87774 2.87876 2.87958 2.87995 2.88019 2.88257 2.88277 2.88373 2.88411 2.88524 2.88617 2.88823 2.88894 2.89082 2.89137 2.89205 2.89528 2.89602 2.90219 2.90263 2.90370 2.90392 2.90652 2.90869 2.91499 2.91577 2.91797 2.92446 2.92553 2.92617 2.92770 2.93267 2.93882 2.93919 2.93944 2.94432 2.94571 2.94723 2.94738 2.95018 2.95204 2.95671 2.96452 2.96536 2.97359 2.97669 2.97729 2.97842 2.98106 2.98223 2.98735 2.99042 2.99159 2.99443 2.99517 2.99526 2.99828 3.00275 3.00348 3.00764 3.00934 3.01273 3.01482 3.01691 3.01926 3.01950 3.02559 3.03234 3.03296 3.03638 3.03921 3.03973 3.04296 3.04480 3.05032 3.05154 3.05907 3.05961 3.06302 3.06415 3.06880 3.06970 3.07262 3.07412 3.07740 3.07970 3.08626 3.08781 3.09126 3.09188 3.09256 3.09851 3.09863 3.10036 3.10267 3.10424 3.10576 3.10910 3.11166 3.11705 3.11993 3.12447 3.12704 3.12740 3.13507 3.14049 3.14144 3.14214 3.14461 3.14998 3.15181 3.15697 3.16527 3.16655 3.16694 3.17067 3.17212 3.17423 3.19123 3.19604 3.20045 3.20183 3.20225 3.20586 3.20805 3.21342 3.21432 3.21943 3.22728 3.23155 3.23494 3.23525 3.23904 3.24798 3.24799 3.24890 3.25029 3.25097 3.25419 3.25521 3.25714 3.25845 3.25968 3.26233 3.26321 3.26889 3.27117 3.27834 3.28068 3.28440 3.28581 3.29197 3.29274 3.29324 3.29948 3.30449 3.30513 3.30592 3.31103 3.31111 3.31595 3.31637 3.31814 3.31946 3.31977 3.32074 3.32184 3.32394 3.32665 3.32850 3.32895 3.33263 3.33969 3.34256 3.34366 3.34474 3.34724 3.34755 3.34882 3.35058 3.35545 3.35716 3.35820 3.36337 3.36365 3.36420 3.36489 3.36869 3.37014 3.37028 3.37170 3.37690 3.37896 3.38480 3.38556 3.39254 3.39441 3.39483 3.39664 3.39750 3.40302 3.40680 3.40719 3.40801 3.40916 3.41089 3.41508 3.41726 3.41801 3.41901 3.42205 3.42318 3.42376 3.42539 3.42657 3.42849 3.42967 3.43872 3.43937 3.44066 3.44157 3.44332 3.44444 3.44785 3.44933 3.45106 3.45135 3.45813 3.45879 3.46130 3.46596 3.46851 3.46934 3.47689 3.48977 3.49400 3.50593 3.51094 3.52659 3.52681 3.52930 3.52955 3.53061 3.53196 3.53279 3.53944 3.54074 3.55963 3.55981 3.56518 3.56615 3.56697 3.56779 3.56843 3.57340 3.58931 3.60832 3.64196 3.64260 3.64733 3.64892 3.64920 3.65394 3.65576 3.65901 3.67152 3.67203 3.67685 3.68733 3.69663 3.69740 3.70199 3.71102 3.79395 3.79404 3.79454 3.79487 3.79811 3.79843 3.80085 3.80507 3.81301 3.81333 3.81715 3.82433 3.85865 3.85889 3.86297 3.86692 3.89057 3.89079 3.89241 3.89268 3.89423 3.89528 3.89776 3.89918 3.96086 3.96105 3.96426 3.96637 3.97451 3.97471 3.97893 3.98089 1-A. 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 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 C C C C C C C C C C C C C C C C H H C C C C C C C C C C C C C C C C C C C C C C C C C C H C C C C C C H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C H H C C C C C C C C C C C C C C C C C C C C C C C C C C H C C C C C C H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C H H C C C C C C C C C C C C C C C C C C C C C C C C C C H C C C C C C H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C H H C C C C C C C C C C C C C C C C C C C C C C C C C C H C C C C C C H H H H H H H H H H H H H H H 0.033093 0.011428 0.038461 0.006919 -0.026446 -0.036151 0.028049 -0.027032 -0.000322 0.023706 -0.015366 0.073225 -0.266324 0.115976 -0.276034 0.098929 0.164239 0.164153 0.010986 -0.037465 0.015888 -0.037350 -0.028570 0.022959 0.051859 0.047580 0.058698 -0.209881 -0.026489 0.035491 0.070306 -0.167616 -0.223483 -0.179101 -0.211638 0.066267 -0.220689 -0.152895 -0.209774 -0.183010 0.084035 0.127314 0.110603 -0.169882 0.161065 -0.282270 -0.291941 -0.182009 -0.236203 -0.190109 -0.153012 0.157853 0.160321 0.160830 0.160822 0.161217 0.162477 0.162373 0.159585 0.160482 0.160952 0.164432 0.162182 0.161675 0.161908 0.159386 0.019755 0.030993 0.024091 0.022388 -0.041384 -0.023225 0.045420 -0.042136 0.018711 0.006482 -0.030289 0.096277 -0.292854 0.140125 -0.302471 0.121851 0.157435 0.157403 -0.003922 -0.020955 0.004279 -0.019909 -0.038189 0.040922 0.076084 0.030946 0.081586 -0.211082 -0.008217 0.055419 0.058089 -0.189252 -0.241842 -0.195048 -0.225357 0.048265 -0.207328 -0.153223 -0.210605 -0.163807 0.073247 0.115839 0.098188 -0.189705 0.158497 -0.261598 -0.271358 -0.159761 -0.216537 -0.173311 -0.151917 0.158134 0.157799 0.162114 0.159205 0.158763 0.161095 0.161078 0.155922 0.152833 0.156427 0.155105 0.156584 0.157477 0.157401 0.156392 0.040922 0.006482 0.045420 0.004279 -0.019909 -0.038189 0.024091 -0.020955 -0.003922 0.030993 -0.008217 0.073247 -0.261598 0.115839 -0.271358 0.098188 0.161095 0.161078 0.018711 -0.042136 0.022388 -0.041384 -0.023225 0.019755 0.048265 0.055419 0.058089 -0.210605 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N216 GWATSON 2022-06-02T00:00:00.000+01:00 0 cluster-4x4-4L-ABAB. From the convergedcluster-4x4-1L 0 1 Version=ES64L-G09RevE.01 State=1-A HF=-7358.6949552 RMSD=4.320e-09 PG=C01 [X(C192H72)] 0 -2.8450591403 -1.2818438859 -0.005609151 0 -1.8850711731 -0.2267206111 -0.0050444761 0 -0.5151218758 -0.5170503819 0.0013373163 0 -0.0678870049 -1.8758153081 0.0027015054 0 -1.0052047817 -2.9221533581 -0.0046198421 0 -2.3957248816 -2.6315953538 -0.0098447829 0 0.4544880471 0.5373243015 0.0022041805 0 1.3250928939 -2.1654603401 0.0112519266 0 2.2721085667 -1.1229244099 0.0129728909 0 1.8244478716 0.2468394617 0.0088493857 0 3.6551929149 -1.4201817979 0.0180052627 0 4.0793909821 -2.7857207356 0.0247434585 0 3.1222745881 -3.8105011007 0.0312656671 0 1.7605943124 -3.5311955768 0.0184212514 0 0.7868173344 -4.5690220627 0.0182350798 0 -0.5565431712 -4.2928721963 -0.0002840432 0 1.1262004246 -5.6011962727 0.033940289 0 3.4550209831 -4.8447652813 0.0483059927 0 -2.3329719102 1.1432797993 -0.0102080462 0 -1.3859145188 2.1862679553 -0.0118979738 0 0.0073777905 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