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:.8618,1.2136,1.3328;1.8179,.9629,1.0064;.5707,2.0947,.8923;3.6598,1.3935,.4126;2.8666,-.6356,-1.7727;3.041,-1.5694,-1.6132;-.8756,-.409,.4308;.2019,.5084,.9874;1.9011,-.5869,-1.8534;-1.3037,-.8775,1.1878;3.1675,.5836,.5872;3.0945,.1285,-.2909;-2.0297,-1.8179,2.4244;-2.796,-2.2107,1.9901;-1.4099,-2.552,2.517;-.0611,3.303,.213;-.946,2.9161,-.0004;.3771,3.4007,-.6423;-2.3618,1.9372,-.224;-1.9532,1.075,-.0222;-2.5267,1.9069,-1.1727;-.5158,-1.3268,-.6398;.0457,-.5665,-1.6981;.4313,-2.2718,-.2111;-1.6383,-2.0042,-1.1307; 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 793.3212342528 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.912e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8618,1.2136,1.3328;1.8179,.9629,1.0064;.5707,2.0947,.8923;3.6598,1.3935,.4126;2.8666,-.6356,-1.7727;3.041,-1.5694,-1.6132;-.8756,-.409,.4308;.2019,.5084,.9874;1.9011,-.5869,-1.8534;-1.3037,-.8775,1.1878;3.1675,.5836,.5872;3.0945,.1285,-.2909;-2.0297,-1.8179,2.4244;-2.796,-2.2107,1.9901;-1.4099,-2.552,2.517;-.0611,3.303,.213;-.946,2.9161,-.0004;.3771,3.4007,-.6423;-2.3618,1.9372,-.224;-1.9532,1.075,-.0222;-2.5267,1.9069,-1.1727;-.5158,-1.3268,-.6398;.0457,-.5665,-1.6981;.4313,-2.2718,-.2111;-1.6383,-2.0042,-1.1307; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1157.1025 GEPOL Surface-area 867.6448 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02093709 793.32123425 -1651.34217134 -2770.59245890 1119.25028756 -0.07896089 -1710.71714636 852.69620927 2.00624458 50.999972779643 50.999972779643 101.999945559286 -54.240804510769 -4.636014113985 -58.876818624753 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5441 -681.2274 -681.2220 -531.3876 -530.6434 -530.5655 -530.5338 -530.4858 -530.2862 -530.0494 -191.7272 -35.3086 -34.0720 -33.9041 -31.8642 -30.6976 -30.6192 -30.5002 -30.1882 -30.1043 -29.6018 -17.3068 -17.1344 -16.9604 -16.2963 -16.2168 -16.1857 -16.1387 -15.9506 -15.6833 -14.8937 -14.8039 -13.6130 -13.1535 -12.9692 -12.7635 -12.6773 -12.4915 -12.4551 -12.3126 -12.0624 -11.7730 -11.7317 -11.2517 -10.9977 -10.5376 -10.4245 -10.3150 -10.2989 -10.1166 -9.9452 3.1653 3.7087 3.9202 4.7343 5.1563 5.9468 6.0564 6.6969 7.0522 7.5644 8.0721 8.2490 8.5274 9.1285 9.1726 9.8801 10.4378 10.8716 12.7125 13.2904 13.9153 15.0943 21.0295 22.2786 22.9670 23.1356 23.2280 23.6068 24.0730 24.4301 25.0196 25.3953 25.7881 26.0669 26.1575 26.4414 26.6340 27.0947 27.3082 27.6999 28.4050 28.8679 29.3059 29.9966 30.3433 30.7848 31.3436 31.3941 31.5448 31.6933 32.0679 32.2444 32.2726 32.5981 32.7407 32.9810 33.3739 33.5925 33.8099 34.1081 34.3493 35.0396 35.2945 35.5113 35.9661 36.7435 37.2584 37.7377 37.9254 38.3376 40.0002 40.7176 41.1410 42.1563 45.4512 46.2870 46.5618 46.8876 47.0994 47.4627 47.7938 47.8302 47.9141 48.0153 48.1109 48.2034 48.2958 48.4037 48.4893 48.6435 48.8288 48.9933 49.0731 49.1949 49.2442 49.4783 49.6686 49.9845 50.1571 51.4676 52.0040 52.1480 53.0836 53.8482 54.2393 54.4720 56.2489 56.9976 62.9852 64.8766 66.3383 67.1564 67.3724 67.6847 68.7081 69.1129 69.4983 70.9692 72.4950 72.8479 73.4252 74.0011 74.2446 75.2243 75.8158 78.4392 78.9581 84.7573 87.3236 89.0060 89.3454 270.7283 688.0696 689.5596 690.4595 693.8691 694.9084 696.9830 698.7442 890.4200 891.2989 899.0911 -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 -0.913667 0.510018 0.499335 0.475539 -0.893851 0.469455 -0.811181 0.522921 0.476467 0.495259 -0.904306 0.477788 -0.864652 0.475153 0.475368 -0.899114 0.470499 0.472817 -0.903948 0.474254 0.464411 0.682288 -0.424108 -0.418271 -0.408474 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 8.9137 0.4900 0.5007 0.5245 8.8939 0.5305 8.8112 0.4771 0.5235 0.5047 8.9043 0.5222 8.8647 0.5248 0.5246 8.8991 0.5295 0.5272 8.9039 0.5257 0.5356 4.3177 9.4241 9.4183 9.4085 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 -0.9137 0.5100 0.4993 0.4755 -0.8939 0.4695 -0.8112 0.5229 0.4765 0.4953 -0.9043 0.4778 -0.8647 0.4752 0.4754 -0.8991 0.4705 0.4728 -0.9039 0.4743 0.4644 0.6823 -0.4241 -0.4183 -0.4085 1.6677 0.7658 0.7796 0.7588 1.6660 0.7653 1.8502 0.7516 0.7891 0.7705 1.6653 0.7977 1.6966 0.7591 0.7589 1.6701 0.8041 0.7617 1.6472 0.7931 0.7691 3.6944 0.9803 0.9778 0.9893 1.6677 0.7658 0.7796 0.7588 1.6660 0.7653 1.8502 0.7516 0.7891 0.7705 1.6653 0.7977 1.6966 0.7591 0.7589 1.6701 0.8041 0.7617 1.6472 0.7931 0.7691 3.6944 0.9803 0.9778 0.9893 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 0.5185 0.5461 0.5333 0.2457 0.2323 0.7587 0.7644 0.6919 0.1708 0.2115 0.6168 0.1071 0.8534 0.1472 0.6262 0.7590 0.7585 0.6428 0.7614 0.1610 0.6804 0.7704 0.8494 0.9375 0.9587 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009533716 -857.946939253674 4.92712 -3.87371 1.05342 13.38065 -12.31792 1.06273 7.20241 -7.11909 0.08332 1.49867 3.80932 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:.8637,1.2126,1.3303;1.8215,.9663,1.0061;.5715,2.0948,.8928;3.6631,1.4002,.4148;2.8685,-.6276,-1.7757;3.0474,-1.5601,-1.6138;-.8726,-.4102,.4288;.2059,.5067,.9816;1.9034,-.5839,-1.8544;-1.3046,-.8728,1.187;3.1718,.5888,.5859;3.0986,.1378,-.2942;-2.0322,-1.8177,2.4195;-2.7937,-2.2112,1.9794;-1.4129,-2.5499,2.514;-.0617,3.3044,.219;-.9462,2.9178,.0054;.374,3.4079,-.6347;-2.3567,1.9379,-.2262;-1.9487,1.0749,-.0269;-2.5169,1.9127,-1.175;-.5241,-1.3392,-.6352;.0401,-.5945,-1.7018;.4153,-2.2893,-.2034;-1.6556,-2.0105,-1.1129; 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 792.8888185767 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.908e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8637,1.2126,1.3303;1.8215,.9663,1.0061;.5715,2.0948,.8928;3.6631,1.4002,.4148;2.8685,-.6276,-1.7757;3.0474,-1.5601,-1.6138;-.8726,-.4102,.4288;.2059,.5067,.9816;1.9034,-.5839,-1.8544;-1.3046,-.8728,1.187;3.1718,.5888,.5859;3.0986,.1378,-.2942;-2.0322,-1.8177,2.4195;-2.7937,-2.2112,1.9794;-1.4129,-2.5499,2.514;-.0617,3.3044,.219;-.9462,2.9178,.0054;.374,3.4079,-.6347;-2.3567,1.9379,-.2262;-1.9487,1.0749,-.0269;-2.5169,1.9127,-1.175;-.5241,-1.3392,-.6352;.0401,-.5945,-1.7018;.4153,-2.2893,-.2034;-1.6556,-2.0105,-1.1129; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1768 GEPOL Volume 1157.0419 GEPOL Surface-area 868.1274 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02094246 792.88881858 -1650.90976103 -2769.71484310 1118.80508207 -0.07913334 -1710.73236768 852.71142522 2.00622663 50.999968190088 50.999968190088 101.999936380176 -54.242800545125 -4.636170780812 -58.878971325937 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5413 -681.2211 -681.2162 -531.3848 -530.6378 -530.5662 -530.5224 -530.4898 -530.2851 -530.0473 -191.7153 -35.3099 -34.0720 -33.9010 -31.8623 -30.7028 -30.6340 -30.5098 -30.1932 -30.1114 -29.6064 -17.3094 -17.1326 -16.9591 -16.2956 -16.2270 -16.1967 -16.1417 -15.9591 -15.6835 -14.8949 -14.8040 -13.6167 -13.1541 -12.9667 -12.7643 -12.6764 -12.4901 -12.4579 -12.3146 -12.0723 -11.7697 -11.7306 -11.2460 -10.9987 -10.5379 -10.4246 -10.3195 -10.3004 -10.1170 -9.9434 3.1695 3.7167 3.9215 4.7378 5.1655 5.9475 6.0648 6.6962 7.0611 7.5648 8.0825 8.2589 8.5237 9.1412 9.1636 9.8880 10.4367 10.8890 12.7190 13.2989 13.9349 15.1084 21.0341 22.2726 22.9614 23.1383 23.2270 23.6022 24.0697 24.4392 25.0263 25.3979 25.7927 26.0800 26.1716 26.4239 26.6423 27.0973 27.3181 27.7233 28.3992 28.8726 29.3001 29.9974 30.3473 30.7864 31.3445 31.4100 31.5596 31.7071 32.0983 32.2395 32.2677 32.6213 32.7258 32.9825 33.3621 33.6029 33.8156 34.1010 34.3457 35.0334 35.2872 35.4944 35.9377 36.7409 37.2648 37.7335 37.9275 38.3354 39.9953 40.7057 41.1688 42.1658 45.4521 46.3217 46.5725 46.9015 47.0993 47.4735 47.7901 47.8209 47.9170 48.0151 48.1106 48.1969 48.2883 48.3981 48.4804 48.6342 48.8325 48.9866 49.1006 49.1902 49.2692 49.4659 49.6741 49.9826 50.1676 51.4812 52.0013 52.1626 53.0950 53.8473 54.2308 54.5071 56.2464 56.9955 63.0098 64.9146 66.3872 67.1795 67.3818 67.6248 68.7603 69.1203 69.5362 70.9614 72.5554 72.8797 73.4409 73.9844 74.2887 75.2080 75.7948 78.4558 78.9770 84.7756 87.3462 89.0456 89.3507 270.7792 688.0865 689.5512 690.4520 693.8716 694.9145 696.9722 698.7433 890.4583 891.3038 899.1029 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 -0.913976 0.509905 0.499387 0.475549 -0.893328 0.469606 -0.810923 0.523041 0.476138 0.495211 -0.904216 0.477770 -0.864449 0.475049 0.475252 -0.899242 0.470646 0.472687 -0.903873 0.474282 0.464449 0.680847 -0.423295 -0.417734 -0.408780 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 8.9140 0.4901 0.5006 0.5245 8.8933 0.5304 8.8109 0.4770 0.5239 0.5048 8.9042 0.5222 8.8644 0.5250 0.5247 8.8992 0.5294 0.5273 8.9039 0.5257 0.5356 4.3192 9.4233 9.4177 9.4088 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 -0.9140 0.5099 0.4994 0.4755 -0.8933 0.4696 -0.8109 0.5230 0.4761 0.4952 -0.9042 0.4778 -0.8644 0.4750 0.4753 -0.8992 0.4706 0.4727 -0.9039 0.4743 0.4644 0.6808 -0.4233 -0.4177 -0.4088 1.6671 0.7660 0.7795 0.7588 1.6663 0.7650 1.8506 0.7514 0.7892 0.7703 1.6654 0.7976 1.6968 0.7592 0.7590 1.6699 0.8041 0.7618 1.6474 0.7930 0.7691 3.6964 0.9813 0.9783 0.9885 1.6671 0.7660 0.7795 0.7588 1.6663 0.7650 1.8506 0.7514 0.7892 0.7703 1.6654 0.7976 1.6968 0.7592 0.7590 1.6699 0.8041 0.7618 1.6474 0.7930 0.7691 3.6964 0.9813 0.9783 0.9885 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 0.5187 0.5459 0.5330 0.2456 0.2324 0.7587 0.7644 0.6931 0.1705 0.2115 0.6174 0.1071 0.8533 0.1467 0.6265 0.7590 0.7586 0.6424 0.7615 0.1614 0.6804 0.7703 0.8517 0.9387 0.9578 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009522365 -857.947027324789 5.03048 -3.94575 1.08473 13.52863 -12.41903 1.10960 7.14876 -7.07875 0.07001 1.55330 3.94819 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:.8728,1.2086,1.3199;1.8317,.9691,.9966;.5767,2.0936,.8914;3.6747,1.4273,.417;2.8721,-.5981,-1.7838;3.0707,-1.5262,-1.6185;-.8612,-.4133,.4242;.216,.5009,.9703;1.9069,-.5764,-1.859;-1.3018,-.8575,1.1885;3.1903,.6104,.5819;3.1168,.1668,-.3015;-2.0479,-1.8172,2.403;-2.7941,-2.2104,1.9385;-1.4258,-2.5447,2.498;-.0648,3.3113,.2447;-.9458,2.9215,.024;.3684,3.4388,-.6049;-2.3399,1.9394,-.2354;-1.9324,1.0749,-.0428;-2.482,1.9309,-1.1867;-.5521,-1.3822,-.6179;.0109,-.6896,-1.7184;.372,-2.3404,-.175;-1.7133,-2.0415,-1.0436; 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 790.9933742311 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.913e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8728,1.2086,1.3199;1.8317,.9691,.9966;.5767,2.0936,.8914;3.6747,1.4273,.417;2.8721,-.5981,-1.7838;3.0707,-1.5262,-1.6185;-.8612,-.4133,.4242;.216,.5009,.9703;1.9069,-.5764,-1.859;-1.3018,-.8575,1.1885;3.1903,.6104,.5819;3.1168,.1668,-.3015;-2.0479,-1.8172,2.403;-2.7941,-2.2104,1.9385;-1.4258,-2.5447,2.498;-.0648,3.3113,.2447;-.9458,2.9215,.024;.3684,3.4388,-.6049;-2.3399,1.9394,-.2354;-1.9324,1.0749,-.0428;-2.482,1.9309,-1.1867;-.5521,-1.3822,-.6179;.0109,-.6896,-1.7184;.372,-2.3404,-.175;-1.7133,-2.0415,-1.0436; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1773 GEPOL Volume 1157.8397 GEPOL Surface-area 870.7311 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02058325 790.99337423 -1649.01395748 -2765.90194699 1116.88798952 -0.07978518 -1710.74503463 852.72445139 2.00621084 50.999958422596 50.999958422596 101.999916845192 -54.244429983600 -4.636105804709 -58.880535788309 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5148 -681.2124 -681.2024 -531.3671 -530.6537 -530.5638 -530.5187 -530.5045 -530.2992 -530.0571 -191.7124 -35.2947 -34.0569 -33.8909 -31.8514 -30.7115 -30.6553 -30.5258 -30.2034 -30.1225 -29.6168 -17.3166 -17.1213 -16.9382 -16.2931 -16.2411 -16.2090 -16.1442 -15.9776 -15.6707 -14.8888 -14.7913 -13.6223 -13.1528 -12.9470 -12.7627 -12.6673 -12.4872 -12.4606 -12.3199 -12.0986 -11.7542 -11.7278 -11.2330 -11.0033 -10.5417 -10.4235 -10.3317 -10.3071 -10.1229 -9.9426 3.1687 3.7219 3.9145 4.7342 5.1732 5.9307 6.0583 6.6703 7.0728 7.5517 8.0912 8.2757 8.5013 9.1048 9.1761 9.9145 10.4491 10.9077 12.6918 13.2801 13.9586 15.0920 21.0368 22.2610 22.9526 23.1566 23.2233 23.5956 24.0682 24.4604 25.0379 25.3887 25.7984 26.0843 26.2090 26.3735 26.6571 27.0801 27.3347 27.7698 28.3733 28.8730 29.2836 29.9889 30.3713 30.7912 31.2974 31.4421 31.5575 31.7406 32.1475 32.2266 32.2799 32.6318 32.8027 32.9865 33.3124 33.6180 33.8268 34.0913 34.3347 34.9919 35.2722 35.4532 35.8468 36.7287 37.2626 37.6960 37.9057 38.2877 39.9627 40.6315 41.2294 42.2251 45.4089 46.3769 46.5449 46.9271 47.0710 47.4914 47.7789 47.8007 47.9274 48.0194 48.1125 48.1894 48.2711 48.3807 48.4526 48.5953 48.8313 48.9699 49.1547 49.1844 49.2611 49.4369 49.6765 49.9821 50.2216 51.4987 51.9939 52.1750 53.1172 53.8322 54.1758 54.6377 56.1960 56.9979 62.9559 64.9440 66.4639 67.1976 67.3195 67.3856 68.8382 69.1009 69.5974 70.8644 72.6188 72.9038 73.4425 73.8009 74.3807 75.1568 75.6402 78.4875 79.0500 84.7474 87.3622 89.0408 89.3162 270.8170 688.0912 689.4741 690.4085 693.8604 694.9215 696.9285 698.7424 890.5446 891.2520 899.0898 -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 -0.914681 0.509595 0.499413 0.475544 -0.891149 0.470150 -0.811186 0.523012 0.475032 0.494792 -0.903857 0.477759 -0.864831 0.475023 0.475336 -0.900167 0.471178 0.472625 -0.903713 0.474474 0.464794 0.680628 -0.421844 -0.416608 -0.411317 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 8.9147 0.4904 0.5006 0.5245 8.8911 0.5299 8.8112 0.4770 0.5250 0.5052 8.9039 0.5222 8.8648 0.5250 0.5247 8.9002 0.5288 0.5274 8.9037 0.5255 0.5352 4.3194 9.4218 9.4166 9.4113 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 -0.9147 0.5096 0.4994 0.4755 -0.8911 0.4701 -0.8112 0.5230 0.4750 0.4948 -0.9039 0.4778 -0.8648 0.4750 0.4753 -0.9002 0.4712 0.4726 -0.9037 0.4745 0.4648 0.6806 -0.4218 -0.4166 -0.4113 1.6654 0.7665 0.7794 0.7589 1.6680 0.7641 1.8512 0.7511 0.7892 0.7698 1.6660 0.7973 1.6965 0.7596 0.7590 1.6688 0.8036 0.7619 1.6479 0.7928 0.7687 3.6970 0.9830 0.9797 0.9846 1.6654 0.7665 0.7794 0.7589 1.6680 0.7641 1.8512 0.7511 0.7892 0.7698 1.6660 0.7973 1.6965 0.7596 0.7590 1.6688 0.8036 0.7619 1.6479 0.7928 0.7687 3.6970 0.9830 0.9797 0.9846 -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 0.5193 0.5452 0.5325 0.2455 0.2329 0.7587 0.7643 0.6982 0.1691 0.2117 0.6198 0.1068 0.8514 0.1447 0.6276 0.7586 0.7583 0.6409 0.7616 0.1626 0.6804 0.7700 0.8586 0.9414 0.9527 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009483362 -857.947003811559 5.38367 -4.18258 1.20109 14.02444 -12.77314 1.25130 6.93208 -6.93645 -0.00438 1.73447 4.40867 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:.8764,1.2055,1.3178;1.8388,.9763,.998;.5766,2.0936,.8974;3.6792,1.4345,.415;2.8709,-.5913,-1.7861;3.0813,-1.5171,-1.6214;-.8585,-.4152,.4273;.225,.4967,.9596;1.9053,-.5815,-1.8592;-1.3019,-.855,1.1922;3.1963,.6164,.5784;3.119,.1769,-.3065;-2.0562,-1.8182,2.4026;-2.796,-2.2102,1.9254;-1.4307,-2.5443,2.4964;-.067,3.3118,.2535;-.9457,2.9192,.0255;.3693,3.4503,-.5942;-2.3359,1.9364,-.2421;-1.9288,1.0722,-.0476;-2.4686,1.9304,-1.1953;-.5608,-1.3911,-.6119;-.0021,-.7045,-1.7167;.3619,-2.3508,-.169;-1.7287,-2.045,-1.0286; 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 790.5803238258 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.897e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8764,1.2055,1.3178;1.8388,.9763,.998;.5766,2.0936,.8974;3.6792,1.4345,.415;2.8709,-.5913,-1.7861;3.0813,-1.5171,-1.6214;-.8585,-.4152,.4273;.225,.4967,.9596;1.9053,-.5815,-1.8592;-1.3019,-.855,1.1922;3.1963,.6164,.5784;3.119,.1769,-.3065;-2.0562,-1.8182,2.4026;-2.796,-2.2102,1.9254;-1.4307,-2.5443,2.4964;-.067,3.3118,.2535;-.9457,2.9192,.0255;.3693,3.4503,-.5942;-2.3359,1.9364,-.2421;-1.9288,1.0722,-.0476;-2.4686,1.9304,-1.1953;-.5608,-1.3911,-.6119;-.0021,-.7045,-1.7167;.3619,-2.3508,-.169;-1.7287,-2.045,-1.0286; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1775 GEPOL Volume 1158.2107 GEPOL Surface-area 871.3145 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02053346 790.58032383 -1648.60085729 -2765.08418090 1116.48332361 -0.07988801 -1710.74040241 852.71986895 2.00621619 50.999959210106 50.999959210106 101.999918420212 -54.243571223552 -4.635972814876 -58.879544038428 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5185 -681.2136 -681.2105 -531.3660 -530.6503 -530.5635 -530.5198 -530.5180 -530.3012 -530.0561 -191.7071 -35.2954 -34.0573 -33.8943 -31.8455 -30.7110 -30.6417 -30.5200 -30.2057 -30.1168 -29.6166 -17.3170 -17.1162 -16.9399 -16.2940 -16.2299 -16.1948 -16.1459 -15.9764 -15.6673 -14.8923 -14.7897 -13.6191 -13.1513 -12.9374 -12.7563 -12.6645 -12.4865 -12.4625 -12.3201 -12.1038 -11.7549 -11.7325 -11.2361 -11.0050 -10.5377 -10.4209 -10.3376 -10.3031 -10.1228 -9.9425 3.1645 3.7151 3.9082 4.7269 5.1657 5.9231 6.0465 6.6568 7.0733 7.5448 8.0863 8.2742 8.4983 9.0927 9.1846 9.9094 10.4378 10.9599 12.6864 13.2898 13.9764 15.1007 21.0460 22.2595 22.9412 23.1615 23.2279 23.5973 24.0634 24.4520 25.0362 25.3859 25.7988 26.0764 26.2123 26.3473 26.6612 27.0698 27.3317 27.7652 28.3585 28.8680 29.2727 29.9953 30.3494 30.7837 31.2792 31.4320 31.5494 31.7410 32.1297 32.2261 32.2688 32.6180 32.8406 32.9818 33.3047 33.6176 33.8226 34.0826 34.3388 34.9819 35.2586 35.4577 35.8293 36.7273 37.2659 37.6784 37.8993 38.2700 39.9488 40.6182 41.2344 42.2081 45.4276 46.3561 46.5368 46.9437 47.0665 47.4869 47.7792 47.8028 47.9307 48.0266 48.1123 48.1937 48.2751 48.3797 48.4426 48.5975 48.8295 48.9812 49.1718 49.2038 49.2520 49.4214 49.6781 49.9984 50.2397 51.5025 51.9954 52.1747 53.1265 53.8410 54.1704 54.6657 56.2033 56.9991 62.9297 64.9188 66.4793 67.2172 67.2665 67.3809 68.8239 69.1128 69.6310 70.8682 72.5825 72.8813 73.4058 73.7253 74.3501 75.1498 75.5927 78.4795 79.0600 84.7338 87.4119 89.0135 89.3389 270.8270 688.0940 689.4485 690.3870 693.8621 694.9198 696.9072 698.7432 890.5669 891.2506 899.1301 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 -0.915271 0.509395 0.499485 0.475512 -0.890698 0.470411 -0.811334 0.523588 0.474929 0.494230 -0.903841 0.477777 -0.864769 0.474887 0.475251 -0.900408 0.471173 0.472604 -0.903562 0.474594 0.464867 0.680892 -0.421354 -0.416583 -0.411775 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 8.9153 0.4906 0.5005 0.5245 8.8907 0.5296 8.8113 0.4764 0.5251 0.5058 8.9038 0.5222 8.8648 0.5251 0.5247 8.9004 0.5288 0.5274 8.9036 0.5254 0.5351 4.3191 9.4214 9.4166 9.4118 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 -0.9153 0.5094 0.4995 0.4755 -0.8907 0.4704 -0.8113 0.5236 0.4749 0.4942 -0.9038 0.4778 -0.8648 0.4749 0.4753 -0.9004 0.4712 0.4726 -0.9036 0.4746 0.4649 0.6809 -0.4214 -0.4166 -0.4118 1.6646 0.7669 0.7794 0.7589 1.6683 0.7637 1.8507 0.7502 0.7890 0.7703 1.6661 0.7973 1.6965 0.7598 0.7592 1.6684 0.8036 0.7619 1.6482 0.7927 0.7687 3.6969 0.9832 0.9799 0.9841 1.6646 0.7669 0.7794 0.7589 1.6683 0.7637 1.8507 0.7502 0.7890 0.7703 1.6661 0.7973 1.6965 0.7598 0.7592 1.6684 0.8036 0.7619 1.6482 0.7927 0.7687 3.6969 0.9832 0.9799 0.9841 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 0.5196 0.5452 0.5315 0.2455 0.2328 0.7587 0.7642 0.6994 0.1689 0.2116 0.6209 0.1068 0.8499 0.1444 0.6278 0.7586 0.7583 0.6404 0.7616 0.1630 0.6803 0.7699 0.8605 0.9418 0.9519 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009474576 -857.947012353485 5.50187 -4.24782 1.25404 14.11578 -12.83331 1.28247 6.86160 -6.89684 -0.03524 1.79405 4.56010 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:.8764,1.2055,1.3178;1.8388,.9763,.998;.5766,2.0936,.8974;3.6792,1.4345,.415;2.8709,-.5913,-1.7861;3.0813,-1.5171,-1.6214;-.8585,-.4152,.4273;.225,.4967,.9596;1.9053,-.5815,-1.8592;-1.3019,-.855,1.1922;3.1963,.6164,.5784;3.119,.1769,-.3065;-2.0562,-1.8182,2.4026;-2.796,-2.2102,1.9254;-1.4307,-2.5443,2.4964;-.067,3.3118,.2535;-.9457,2.9192,.0255;.3693,3.4503,-.5942;-2.3359,1.9364,-.2421;-1.9288,1.0722,-.0476;-2.4686,1.9304,-1.1953;-.5608,-1.3911,-.6119;-.0021,-.7045,-1.7167;.3619,-2.3508,-.169;-1.7287,-2.045,-1.0286; 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 790.5803238258 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.897e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8764,1.2055,1.3178;1.8388,.9763,.998;.5766,2.0936,.8974;3.6792,1.4345,.415;2.8709,-.5913,-1.7861;3.0813,-1.5171,-1.6214;-.8585,-.4152,.4273;.225,.4967,.9596;1.9053,-.5815,-1.8592;-1.3019,-.855,1.1922;3.1963,.6164,.5784;3.119,.1769,-.3065;-2.0562,-1.8182,2.4026;-2.796,-2.2102,1.9254;-1.4307,-2.5443,2.4964;-.067,3.3118,.2535;-.9457,2.9192,.0255;.3693,3.4503,-.5942;-2.3359,1.9364,-.2421;-1.9288,1.0722,-.0476;-2.4686,1.9304,-1.1953;-.5608,-1.3911,-.6119;-.0021,-.7045,-1.7167;.3619,-2.3508,-.169;-1.7287,-2.045,-1.0286; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1775 GEPOL Volume 1158.2107 GEPOL Surface-area 871.3145 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02048106 790.58032383 -1648.60080488 -2765.08125259 1116.48044771 -0.07988501 -1710.73709954 852.71661849 2.00621996 50.999959211700 50.999959211700 101.999918423399 -54.243474957054 -4.635968691200 -58.879443648254 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 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5224 -681.2154 -681.2111 -531.3648 -530.6323 -530.5637 -530.5156 -530.5062 -530.2987 -530.0574 -191.7074 -35.2963 -34.0585 -33.8947 -31.8449 -30.7099 -30.6361 -30.5174 -30.2054 -30.1147 -29.6165 -17.3168 -17.1161 -16.9398 -16.2940 -16.2270 -16.1898 -16.1452 -15.9753 -15.6676 -14.8929 -14.7904 -13.6186 -13.1509 -12.9354 -12.7550 -12.6624 -12.4864 -12.4615 -12.3186 -12.1034 -11.7554 -11.7331 -11.2368 -11.0047 -10.5362 -10.4189 -10.3367 -10.2988 -10.1211 -9.9428 3.1650 3.7163 3.9088 4.7272 5.1663 5.9236 6.0483 6.6572 7.0734 7.5449 8.0870 8.2751 8.4986 9.0930 9.1852 9.9102 10.4380 10.9598 12.6860 13.2895 13.9760 15.1003 21.0463 22.2599 22.9416 23.1621 23.2293 23.5983 24.0639 24.4530 25.0367 25.3864 25.7995 26.0805 26.2125 26.3487 26.6615 27.0706 27.3322 27.7673 28.3589 28.8684 29.2736 29.9959 30.3498 30.7845 31.2819 31.4334 31.5525 31.7419 32.1305 32.2271 32.2694 32.6185 32.8409 32.9822 33.3049 33.6186 33.8225 34.0831 34.3390 34.9817 35.2583 35.4576 35.8297 36.7270 37.2660 37.6784 37.8992 38.2703 39.9493 40.6186 41.2342 42.2081 45.4278 46.3561 46.5365 46.9441 47.0666 47.4893 47.7817 47.8044 47.9313 48.0288 48.1126 48.1966 48.2788 48.3811 48.4431 48.5978 48.8314 48.9836 49.1726 49.2041 49.2517 49.4223 49.6790 49.9988 50.2403 51.5025 51.9960 52.1754 53.1282 53.8414 54.1724 54.6657 56.2036 56.9992 62.9292 64.9224 66.4794 67.2173 67.2671 67.3813 68.8260 69.1130 69.6310 70.8682 72.5865 72.8825 73.4063 73.7259 74.3518 75.1500 75.5933 78.4799 79.0602 84.7333 87.4115 89.0130 89.3383 270.8267 688.1029 689.4560 690.3921 693.8647 694.9254 696.9075 698.7445 890.5654 891.2481 899.1286 -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 -0.915267 0.509393 0.499459 0.475515 -0.890664 0.470409 -0.811365 0.523586 0.474907 0.494211 -0.903846 0.477776 -0.864539 0.474789 0.475153 -0.900230 0.471105 0.472532 -0.903537 0.474588 0.464850 0.680923 -0.421382 -0.416560 -0.411808 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 8.9153 0.4906 0.5005 0.5245 8.8907 0.5296 8.8114 0.4764 0.5251 0.5058 8.9038 0.5222 8.8645 0.5252 0.5248 8.9002 0.5289 0.5275 8.9035 0.5254 0.5351 4.3191 9.4214 9.4166 9.4118 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 -0.9153 0.5094 0.4995 0.4755 -0.8907 0.4704 -0.8114 0.5236 0.4749 0.4942 -0.9038 0.4778 -0.8645 0.4748 0.4752 -0.9002 0.4711 0.4725 -0.9035 0.4746 0.4649 0.6809 -0.4214 -0.4166 -0.4118 1.6646 0.7669 0.7794 0.7589 1.6683 0.7637 1.8507 0.7502 0.7890 0.7704 1.6661 0.7973 1.6967 0.7599 0.7593 1.6687 0.8036 0.7620 1.6482 0.7927 0.7687 3.6968 0.9831 0.9799 0.9841 1.6646 0.7669 0.7794 0.7589 1.6683 0.7637 1.8507 0.7502 0.7890 0.7704 1.6661 0.7973 1.6967 0.7599 0.7593 1.6687 0.8036 0.7620 1.6482 0.7927 0.7687 3.6968 0.9831 0.9799 0.9841 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 0.5196 0.5452 0.5315 0.2455 0.2329 0.7587 0.7642 0.6994 0.1689 0.2116 0.6209 0.1068 0.8499 0.1444 0.6278 0.7587 0.7584 0.6404 0.7617 0.1629 0.6803 0.7699 0.8605 0.9418 0.9519 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009474576 -857.946959948537 5.50187 -4.24785 1.25401 14.11578 -12.83318 1.28261 6.86160 -6.89649 -0.03489 1.79412 4.56028