Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.181,1.9304,1.5372;.8902,1.3827,2.0541;.516,2.0829,.583;2.0659,-.2505,2.0646;2.2685,-.1315,-1.5749;1.5656,-.6317,-2.0677;-1.8235,.5296,1.1598;-.6914,1.3624,1.4371;3.0301,-.0691,-2.1553;-2.6979,.9041,1.2834;1.9256,.5321,2.6705;1.706,.1795,3.5357;2.0665,-1.4191,.948;1.1307,-1.622,.8264;2.3354,-1.0296,.0995;.8519,2.1172,-.9121;1.4576,1.3831,-1.1511;.0207,1.8976,-1.3457;.2289,-1.3281,-2.7428;.104,-2.2314,-2.4419;-.5095,-.8398,-2.3444;-1.7974,-.4785,.0941;-.7226,-1.3458,.3482;-2.9884,-1.155,.0189;-1.5347,.1541,-1.1652; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 818.5920375747 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.024e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.181,1.9304,1.5372;.8902,1.3827,2.0541;.516,2.0829,.583;2.0659,-.2505,2.0646;2.2685,-.1315,-1.5749;1.5656,-.6317,-2.0677;-1.8235,.5296,1.1598;-.6914,1.3624,1.4371;3.0301,-.0691,-2.1553;-2.6979,.9041,1.2834;1.9256,.5321,2.6705;1.706,.1795,3.5357;2.0665,-1.4191,.948;1.1307,-1.622,.8264;2.3354,-1.0296,.0995;.8519,2.1172,-.9121;1.4576,1.3831,-1.1511;.0207,1.8976,-1.3457;.2289,-1.3281,-2.7428;.104,-2.2314,-2.4419;-.5095,-.8398,-2.3444;-1.7974,-.4785,.0941;-.7226,-1.3458,.3482;-2.9884,-1.155,.0189;-1.5347,.1541,-1.1652; -857.98469608 818.59203757 -1676.57673365 -2820.55887335 1143.98213969 -1710.79260400 852.80790793 2.00607029 50.999993279019 50.999993279019 101.999986558037 -54.243644738430 -4.638843190811 -58.882487929241 0 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 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-530.8923 -530.5047 -530.5023 -191.8746 -35.3730 -34.1420 -33.9564 -32.2794 -31.3711 -31.0315 -30.9194 -30.6940 -30.3417 -30.2164 -17.8072 -17.5547 -17.4179 -17.2273 -16.8684 -16.7778 -16.7293 -16.3698 -15.7588 -15.0288 -14.8680 -14.0508 -13.9711 -13.2012 -13.0164 -12.7880 -12.7302 -12.5283 -12.4634 -12.0428 -11.8791 -11.7694 -11.2173 -11.0099 -10.9837 -10.8419 -10.7638 -10.7456 -10.3097 -10.2504 2.1932 3.3163 3.6526 3.8276 4.2460 5.0105 6.1353 6.7518 6.9015 7.5455 7.8347 8.2843 8.7283 8.8484 9.1857 9.6961 9.9594 10.4078 12.5479 12.6907 13.9843 15.3250 20.0410 21.2971 22.1671 22.5256 22.8164 23.1703 23.5249 23.7810 24.0309 24.4215 25.3354 25.6211 25.9293 26.1907 26.7686 27.0766 27.5119 27.5931 27.7779 28.5078 28.6583 29.0704 30.1490 30.5463 30.6780 30.9328 31.5092 31.8172 32.0800 32.1394 32.2091 32.3853 32.6148 33.0216 33.3914 33.7564 34.4189 34.7341 35.0832 35.4570 35.8872 36.1733 36.5495 37.0958 37.5939 37.8948 38.0864 39.2405 39.6617 41.1419 42.0733 42.3078 45.2086 46.1556 46.3046 46.5146 46.8758 47.1505 47.3967 47.5246 47.5903 47.7211 47.7478 47.8579 47.9343 48.0265 48.2423 48.3785 48.4389 48.7758 48.9943 49.2622 49.3422 49.5369 49.7501 50.0253 51.0991 51.2935 51.6282 51.7294 52.6418 53.1576 53.3699 53.7892 54.4056 57.0055 61.9345 65.3150 66.7636 66.9765 67.1380 67.5240 68.4630 68.9603 69.0616 70.7172 72.4362 72.9889 73.7403 73.9340 74.1914 75.1619 75.5355 78.3500 79.8776 83.1391 87.6155 89.0165 89.5698 270.9110 687.6580 689.4072 691.9577 693.7712 694.6574 695.4032 697.9009 889.8677 891.4800 899.0172 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.899198 0.494515 0.494201 0.472777 -0.882472 0.468168 -0.758401 0.512974 0.439479 0.453725 -0.876003 0.436635 -0.883868 0.451763 0.451776 -0.869944 0.464336 0.446064 -0.856260 0.439922 0.474849 0.720967 -0.404765 -0.361486 -0.429754 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8992 0.5055 0.5058 0.5272 8.8825 0.5318 8.7584 0.4870 0.5605 0.5463 8.8760 0.5634 8.8839 0.5482 0.5482 8.8699 0.5357 0.5539 8.8563 0.5601 0.5252 4.2790 9.4048 9.3615 9.4298 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8992 0.4945 0.4942 0.4728 -0.8825 0.4682 -0.7584 0.5130 0.4395 0.4537 -0.8760 0.4366 -0.8839 0.4518 0.4518 -0.8699 0.4643 0.4461 -0.8563 0.4399 0.4748 0.7210 -0.4048 -0.3615 -0.4298 1.6827 0.7830 0.7824 0.8022 1.6892 0.8054 1.8718 0.7572 0.7895 0.7744 1.6780 0.7916 1.6732 0.8068 0.8120 1.6964 0.8072 0.7976 1.6992 0.7892 0.7901 3.6226 1.0005 1.0522 0.9769 1.6827 0.7830 0.7824 0.8022 1.6892 0.8054 1.8718 0.7572 0.7895 0.7744 1.6780 0.7916 1.6732 0.8068 0.8120 1.6964 0.8072 0.7976 1.6992 0.7892 0.7901 3.6226 1.0005 1.0522 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5344 0.5605 0.5146 0.2447 0.2217 0.6078 0.1930 0.6199 0.7865 0.1046 0.1394 0.1807 0.2350 0.7625 0.8354 0.7892 0.7277 0.7080 0.6661 0.7609 0.7880 0.6887 0.8822 1.0181 0.8044 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010209698 -857.904344070965 17.39713 -16.33694 1.06019 5.50846 -5.27201 0.23646 0.85816 -0.91225 -0.05409 1.08758 2.76442 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.181,1.9309,1.5377;.888,1.3807,2.0554;.5171,2.0825,.5837;2.0673,-.25,2.0654;2.2671,-.1364,-1.5728;1.5618,-.6249,-2.0741;-1.823,.5287,1.1596;-.6921,1.3654,1.4362;3.0291,-.0701,-2.1521;-2.6983,.9012,1.2857;1.9261,.5332,2.6708;1.7064,.1814,3.5359;2.0684,-1.4203,.9498;1.1316,-1.6217,.8277;2.3381,-1.0316,.1009;.8521,2.117,-.9115;1.4572,1.3827,-1.1512;.0201,1.8981,-1.3453;.2279,-1.3308,-2.7424;.1004,-2.2333,-2.4396;-.51,-.8392,-2.3466;-1.7963,-.4776,.0922;-.7199,-1.3434,.3446;-2.9863,-1.1562,.016;-1.5345,.1571,-1.1665; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 818.6161997640 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.027e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.181,1.9309,1.5377;.888,1.3807,2.0554;.5171,2.0825,.5837;2.0673,-.25,2.0654;2.2671,-.1364,-1.5728;1.5618,-.6249,-2.0741;-1.823,.5287,1.1596;-.6921,1.3654,1.4362;3.0291,-.0701,-2.1521;-2.6983,.9012,1.2857;1.9261,.5332,2.6708;1.7064,.1814,3.5359;2.0684,-1.4203,.9498;1.1316,-1.6217,.8277;2.3381,-1.0316,.1009;.8521,2.117,-.9115;1.4572,1.3827,-1.1512;.0201,1.8981,-1.3453;.2279,-1.3308,-2.7424;.1004,-2.2333,-2.4396;-.51,-.8392,-2.3466;-1.7963,-.4776,.0922;-.7199,-1.3434,.3446;-2.9863,-1.1562,.016;-1.5345,.1571,-1.1665; -857.98471931 818.61619976 -1676.60091908 -2820.61516921 1144.01425013 -1710.78728865 852.80256933 2.00607661 50.999994404606 50.999994404606 101.999988809212 -54.242891679430 -4.638776656056 -58.881668335486 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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46.5144 46.8723 47.1512 47.4056 47.5232 47.5908 47.7309 47.7483 47.8546 47.9326 48.0250 48.2511 48.3818 48.4472 48.7745 48.9941 49.2630 49.3478 49.5357 49.7512 50.0367 51.0963 51.2912 51.6289 51.7333 52.6436 53.1624 53.3522 53.7847 54.4023 57.0165 61.9385 65.3069 66.7574 66.9432 67.1057 67.5132 68.4628 68.9685 69.0827 70.7189 72.4279 73.0056 73.7204 73.9029 74.1829 75.1422 75.5168 78.3472 79.8564 83.1407 87.6121 89.0189 89.5667 270.9101 687.6565 689.3998 691.9473 693.7730 694.6527 695.4024 697.8984 889.8661 891.4787 899.0169 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898949 0.494422 0.494274 0.472696 -0.882449 0.468409 -0.758351 0.512772 0.439220 0.453587 -0.875869 0.436663 -0.883901 0.451702 0.452087 -0.869784 0.463993 0.446105 -0.856429 0.440275 0.474761 0.721047 -0.404734 -0.361628 -0.429917 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8989 0.5056 0.5057 0.5273 8.8824 0.5316 8.7584 0.4872 0.5608 0.5464 8.8759 0.5633 8.8839 0.5483 0.5479 8.8698 0.5360 0.5539 8.8564 0.5597 0.5252 4.2790 9.4047 9.3616 9.4299 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8989 0.4944 0.4943 0.4727 -0.8824 0.4684 -0.7584 0.5128 0.4392 0.4536 -0.8759 0.4367 -0.8839 0.4517 0.4521 -0.8698 0.4640 0.4461 -0.8564 0.4403 0.4748 0.7210 -0.4047 -0.3616 -0.4299 1.6829 0.7830 0.7823 0.8024 1.6893 0.8050 1.8719 0.7575 0.7896 0.7745 1.6783 0.7916 1.6734 0.8068 0.8117 1.6964 0.8075 0.7977 1.6990 0.7890 0.7900 3.6226 1.0004 1.0521 0.9767 1.6829 0.7830 0.7823 0.8024 1.6893 0.8050 1.8719 0.7575 0.7896 0.7745 1.6783 0.7916 1.6734 0.8068 0.8117 1.6964 0.8075 0.7977 1.6990 0.7890 0.7900 3.6226 1.0004 1.0521 0.9767 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5340 0.5606 0.5151 0.2451 0.2216 0.6077 0.1933 0.6198 0.7867 0.1045 0.1394 0.1805 0.2348 0.7626 0.8356 0.7892 0.7277 0.7078 0.6665 0.7607 0.7877 0.6889 0.8822 1.0179 0.8042 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010209679 -857.904349360149 17.37972 -16.32549 1.05423 5.50829 -5.26097 0.24732 0.87494 -0.92941 -0.05446 1.08422 2.75587 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1808,1.9317,1.5383;.8891,1.3822,2.0554;.5157,2.0838,.584;2.0677,-.2495,2.0657;2.2658,-.1364,-1.5726;1.5615,-.6324,-2.0678;-1.8226,.528,1.1593;-.6911,1.3649,1.4373;3.0266,-.0727,-2.1538;-2.6986,.8989,1.2873;1.9259,.5339,2.6709;1.7055,.1824,3.536;2.07,-1.4203,.9507;1.133,-1.6219,.8288;2.3392,-1.0328,.101;.8511,2.1178,-.9111;1.4562,1.3832,-1.1495;.0189,1.8977,-1.3445;.2271,-1.33,-2.7437;.0987,-2.2326,-2.4413;-.5108,-.8378,-2.3487;-1.795,-.4767,.0905;-.7173,-1.3412,.3417;-2.984,-1.157,.0132;-1.5341,.1602,-1.1673; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 818.6638174062 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.027e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1808,1.9317,1.5383;.8891,1.3822,2.0554;.5157,2.0838,.584;2.0677,-.2495,2.0657;2.2658,-.1364,-1.5726;1.5615,-.6324,-2.0678;-1.8226,.528,1.1593;-.6911,1.3649,1.4373;3.0266,-.0727,-2.1538;-2.6986,.8989,1.2873;1.9259,.5339,2.6709;1.7055,.1824,3.536;2.07,-1.4203,.9507;1.133,-1.6219,.8288;2.3392,-1.0328,.101;.8511,2.1178,-.9111;1.4562,1.3832,-1.1495;.0189,1.8977,-1.3445;.2271,-1.33,-2.7437;.0987,-2.2326,-2.4413;-.5108,-.8378,-2.3487;-1.795,-.4767,.0905;-.7173,-1.3412,.3417;-2.984,-1.157,.0132;-1.5341,.1602,-1.1673; -857.98474812 818.66381741 -1676.64856552 -2820.71133263 1144.06276710 -1710.78552605 852.80077794 2.00607876 50.999995991486 50.999995991486 101.999991982971 -54.242622203506 -4.638749705848 -58.881371909354 0 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 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46.5135 46.8720 47.1495 47.4026 47.5279 47.5929 47.7261 47.7491 47.8547 47.9315 48.0266 48.2484 48.3841 48.4454 48.7737 48.9988 49.2593 49.3452 49.5304 49.7426 50.0407 51.0927 51.2890 51.6268 51.7290 52.6456 53.1619 53.3549 53.7813 54.4060 57.0266 61.9418 65.3014 66.7504 66.9346 67.0985 67.4942 68.4608 68.9654 69.0702 70.7207 72.4239 72.9759 73.7136 73.8976 74.1730 75.1698 75.5107 78.3456 79.8480 83.1411 87.6126 89.0170 89.5626 270.9083 687.6506 689.3935 691.9476 693.7738 694.6557 695.3962 697.8959 889.8616 891.4789 899.0184 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898888 0.494487 0.494235 0.472768 -0.882469 0.468218 -0.758387 0.512751 0.439228 0.453549 -0.875898 0.436703 -0.883789 0.451664 0.451952 -0.869803 0.464125 0.446209 -0.856144 0.440159 0.474807 0.721036 -0.404833 -0.361703 -0.429977 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8989 0.5055 0.5058 0.5272 8.8825 0.5318 8.7584 0.4872 0.5608 0.5465 8.8759 0.5633 8.8838 0.5483 0.5480 8.8698 0.5359 0.5538 8.8561 0.5598 0.5252 4.2790 9.4048 9.3617 9.4300 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8989 0.4945 0.4942 0.4728 -0.8825 0.4682 -0.7584 0.5128 0.4392 0.4535 -0.8759 0.4367 -0.8838 0.4517 0.4520 -0.8698 0.4641 0.4462 -0.8561 0.4402 0.4748 0.7210 -0.4048 -0.3617 -0.4300 1.6830 0.7829 0.7823 0.8023 1.6891 0.8053 1.8718 0.7576 0.7896 0.7745 1.6783 0.7915 1.6735 0.8068 0.8119 1.6967 0.8074 0.7977 1.6995 0.7891 0.7900 3.6226 1.0003 1.0521 0.9767 1.6830 0.7829 0.7823 0.8023 1.6891 0.8053 1.8718 0.7576 0.7896 0.7745 1.6783 0.7915 1.6735 0.8068 0.8119 1.6967 0.8074 0.7977 1.6995 0.7891 0.7900 3.6226 1.0003 1.0521 0.9767 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5339 0.5605 0.5156 0.2451 0.2219 0.6076 0.1933 0.6198 0.7867 0.1047 0.1390 0.1807 0.2345 0.7627 0.8359 0.7891 0.7278 0.7078 0.6667 0.7604 0.7877 0.6890 0.8821 1.0178 0.8040 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010211128 -857.904361525471 17.36496 -16.31331 1.05165 5.48999 -5.25220 0.23779 0.89590 -0.94288 -0.04698 1.07922 2.74316 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1806,1.933,1.539;.8907,1.3843,2.055;.5142,2.0854,.5841;2.0679,-.2489,2.066;2.2639,-.1395,-1.5715;1.559,-.6355,-2.066;-1.8226,.5274,1.1589;-.69,1.365,1.4392;3.0239,-.0761,-2.1538;-2.6994,.895,1.2886;1.9247,.5345,2.6708;1.7039,.1833,3.536;2.072,-1.4206,.9529;1.1356,-1.623,.8308;2.3402,-1.033,.1031;.8499,2.1175,-.9107;1.4543,1.382,-1.1477;.0177,1.8966,-1.3429;.2248,-1.3301,-2.7462;.0952,-2.2317,-2.4419;-.5123,-.8365,-2.352;-1.7918,-.475,.0884;-.7118,-1.3372,.3382;-2.9788,-1.1588,.0093;-1.5325,.1654,-1.168; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 818.8447731837 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1806,1.933,1.539;.8907,1.3843,2.055;.5142,2.0854,.5841;2.0679,-.2489,2.066;2.2639,-.1395,-1.5715;1.559,-.6355,-2.066;-1.8226,.5274,1.1589;-.69,1.365,1.4392;3.0239,-.0761,-2.1538;-2.6994,.895,1.2886;1.9247,.5345,2.6708;1.7039,.1833,3.536;2.072,-1.4206,.9529;1.1356,-1.623,.8308;2.3402,-1.033,.1031;.8499,2.1175,-.9107;1.4543,1.382,-1.1477;.0177,1.8966,-1.3429;.2248,-1.3301,-2.7462;.0952,-2.2317,-2.4419;-.5123,-.8365,-2.352;-1.7918,-.475,.0884;-.7118,-1.3372,.3382;-2.9788,-1.1588,.0093;-1.5325,.1654,-1.168; -857.98479804 818.84477318 -1676.82957123 -2821.07124863 1144.24167741 -1710.78704737 852.80224932 2.00607708 50.999999160373 50.999999160373 101.999998320746 -54.242838732989 -4.638779034882 -58.881617767871 0 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 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46.5118 46.8695 47.1489 47.4037 47.5286 47.5930 47.7213 47.7489 47.8550 47.9295 48.0254 48.2480 48.3855 48.4451 48.7712 49.0004 49.2572 49.3463 49.5237 49.7348 50.0426 51.0945 51.2884 51.6293 51.7239 52.6504 53.1700 53.3541 53.7832 54.4158 57.0447 61.9537 65.3003 66.7468 66.9341 67.0863 67.4924 68.4604 68.9555 69.0637 70.7300 72.4259 72.9668 73.7199 73.8944 74.1877 75.1637 75.5242 78.3541 79.8256 83.1478 87.6170 89.0150 89.5593 270.9108 687.6479 689.3933 691.9511 693.7787 694.6566 695.3985 697.8886 889.8556 891.4831 899.0246 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898822 0.494646 0.494229 0.472853 -0.882465 0.468104 -0.758317 0.512737 0.439196 0.453523 -0.876060 0.436769 -0.883673 0.451671 0.451974 -0.869811 0.464014 0.446397 -0.855829 0.440154 0.474765 0.720732 -0.405000 -0.361730 -0.430057 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8988 0.5054 0.5058 0.5271 8.8825 0.5319 8.7583 0.4873 0.5608 0.5465 8.8761 0.5632 8.8837 0.5483 0.5480 8.8698 0.5360 0.5536 8.8558 0.5598 0.5252 4.2793 9.4050 9.3617 9.4301 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8988 0.4946 0.4942 0.4729 -0.8825 0.4681 -0.7583 0.5127 0.4392 0.4535 -0.8761 0.4368 -0.8837 0.4517 0.4520 -0.8698 0.4640 0.4464 -0.8558 0.4402 0.4748 0.7207 -0.4050 -0.3617 -0.4301 1.6833 0.7827 0.7824 0.8023 1.6891 0.8055 1.8719 0.7578 0.7897 0.7746 1.6780 0.7915 1.6738 0.8068 0.8119 1.6969 0.8075 0.7977 1.7000 0.7891 0.7899 3.6231 1.0001 1.0521 0.9766 1.6833 0.7827 0.7824 0.8023 1.6891 0.8055 1.8719 0.7578 0.7897 0.7746 1.6780 0.7915 1.6738 0.8068 0.8119 1.6969 0.8075 0.7977 1.7000 0.7891 0.7899 3.6231 1.0001 1.0521 0.9766 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5336 0.5603 0.5162 0.2452 0.2221 0.6073 0.1935 0.6199 0.7867 0.1047 0.1388 0.1808 0.2339 0.7627 0.8365 0.7891 0.7279 0.7077 0.6670 0.7600 0.7877 0.6893 0.8819 1.0178 0.8037 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010215346 -857.904364376730 17.33178 -16.28467 1.04711 5.47033 -5.23564 0.23469 0.92046 -0.95968 -0.03922 1.07380 2.72939 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1806,1.933,1.539;.8907,1.3843,2.055;.5142,2.0854,.5841;2.0679,-.2489,2.066;2.2639,-.1395,-1.5715;1.559,-.6355,-2.066;-1.8226,.5274,1.1589;-.69,1.365,1.4392;3.0239,-.0761,-2.1538;-2.6994,.895,1.2886;1.9247,.5345,2.6708;1.7039,.1833,3.536;2.072,-1.4206,.9529;1.1356,-1.623,.8308;2.3402,-1.033,.1031;.8499,2.1175,-.9107;1.4543,1.382,-1.1477;.0177,1.8966,-1.3429;.2248,-1.3301,-2.7462;.0952,-2.2317,-2.4419;-.5123,-.8365,-2.352;-1.7918,-.475,.0884;-.7118,-1.3372,.3382;-2.9788,-1.1588,.0093;-1.5325,.1654,-1.168; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 818.8447731837 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1806,1.933,1.539;.8907,1.3843,2.055;.5142,2.0854,.5841;2.0679,-.2489,2.066;2.2639,-.1395,-1.5715;1.559,-.6355,-2.066;-1.8226,.5274,1.1589;-.69,1.365,1.4392;3.0239,-.0761,-2.1538;-2.6994,.895,1.2886;1.9247,.5345,2.6708;1.7039,.1833,3.536;2.072,-1.4206,.9529;1.1356,-1.623,.8308;2.3402,-1.033,.1031;.8499,2.1175,-.9107;1.4543,1.382,-1.1477;.0177,1.8966,-1.3429;.2248,-1.3301,-2.7462;.0952,-2.2317,-2.4419;-.5123,-.8365,-2.352;-1.7918,-.475,.0884;-.7118,-1.3372,.3382;-2.9788,-1.1588,.0093;-1.5325,.1654,-1.168; -857.98480607 818.84477318 -1676.82957926 -2821.07176181 1144.24218255 -1710.78758615 852.80278008 2.00607646 50.999999160470 50.999999160470 101.999998320940 -54.242853561907 -4.638779596939 -58.881633158846 0 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 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-530.9017 -530.5020 -530.4932 -191.8733 -35.3708 -34.1400 -33.9550 -32.2874 -31.3631 -31.0340 -30.9177 -30.6909 -30.3358 -30.2068 -17.8098 -17.5550 -17.4153 -17.2127 -16.8746 -16.7732 -16.7255 -16.3577 -15.7564 -15.0278 -14.8664 -14.0514 -13.9676 -13.2014 -13.0103 -12.7926 -12.7312 -12.5310 -12.4646 -12.0406 -11.8773 -11.7686 -11.2168 -11.0068 -10.9767 -10.8461 -10.7627 -10.7465 -10.3063 -10.2437 2.1987 3.3144 3.6554 3.8315 4.2494 5.0124 6.1295 6.7489 6.9012 7.5345 7.8340 8.2853 8.7255 8.8459 9.1873 9.6906 9.9558 10.4047 12.5432 12.7002 13.9768 15.3208 20.0371 21.2955 22.1774 22.5200 22.8157 23.1659 23.5254 23.7764 24.0438 24.4206 25.3461 25.6253 25.9314 26.1910 26.7674 27.0813 27.5116 27.6121 27.7677 28.5132 28.6615 29.0761 30.1608 30.5494 30.6802 30.9266 31.5020 31.8035 32.0864 32.1402 32.2038 32.3846 32.6212 33.0216 33.3920 33.7608 34.4173 34.7464 35.0853 35.4578 35.8889 36.1753 36.5449 37.0868 37.5970 37.9033 38.0876 39.2478 39.7173 41.1476 42.0681 42.2921 45.2042 46.1466 46.2964 46.5116 46.8693 47.1486 47.4037 47.5283 47.5928 47.7211 47.7488 47.8547 47.9293 48.0252 48.2478 48.3854 48.4449 48.7710 49.0002 49.2570 49.3461 49.5235 49.7347 50.0425 51.0943 51.2884 51.6290 51.7238 52.6502 53.1698 53.3540 53.7830 54.4156 57.0447 61.9535 65.3001 66.7466 66.9336 67.0861 67.4922 68.4602 68.9552 69.0637 70.7298 72.4257 72.9667 73.7197 73.8941 74.1875 75.1637 75.5239 78.3539 79.8256 83.1477 87.6168 89.0147 89.5591 270.9103 687.6475 689.3924 691.9505 693.7785 694.6561 695.3979 697.8881 889.8553 891.4827 899.0242 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.898828 0.494651 0.494234 0.472859 -0.882462 0.468104 -0.758306 0.512740 0.439195 0.453523 -0.876077 0.436776 -0.883678 0.451675 0.451977 -0.869839 0.464022 0.446411 -0.855831 0.440155 0.474767 0.720721 -0.405004 -0.361729 -0.430054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B 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