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:.1785,1.9525,1.5354;.8942,1.4147,2.0507;.4916,2.0704,.5716;2.7463,.9523,2.9366;2.1899,-.2214,-1.5768;1.4597,-.7069,-2.046;-1.8302,.5577,1.2003;-.703,1.3869,1.4691;2.9311,-.1828,-2.185;-2.7122,.904,1.35;1.9087,.5574,2.6894;2.1011,-.2223,2.0965;2.1943,-1.4063,.9925;1.2825,-1.7183,.9613;2.3422,-1.0304,.1073;.7971,2.0671,-.9401;1.3911,1.3231,-1.173;-.0511,1.8276,-1.3307;.1092,-1.3627,-2.7286;-.0459,-2.2553,-2.4095;-.6107,-.8434,-2.3353;-1.7884,-.4551,.1401;-.6659,-1.2632,.3647;-2.9501,-1.1857,.0963;-1.5951,.1867,-1.1316; 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 818.6055956042 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 2.054e-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:.1785,1.9525,1.5354;.8942,1.4147,2.0507;.4916,2.0704,.5716;2.7463,.9523,2.9366;2.1899,-.2214,-1.5768;1.4597,-.7069,-2.046;-1.8302,.5577,1.2003;-.703,1.3869,1.4691;2.9311,-.1828,-2.185;-2.7122,.904,1.35;1.9087,.5574,2.6894;2.1011,-.2223,2.0965;2.1943,-1.4063,.9925;1.2825,-1.7183,.9613;2.3422,-1.0304,.1073;.7971,2.0671,-.9401;1.3911,1.3231,-1.173;-.0511,1.8276,-1.3307;.1092,-1.3627,-2.7286;-.0459,-2.2553,-2.4095;-.6107,-.8434,-2.3353;-1.7884,-.4551,.1401;-.6659,-1.2632,.3647;-2.9501,-1.1857,.0963;-1.5951,.1867,-1.1316; -857.98324917 818.60559560 -1676.58884477 -2820.76005471 1144.17120994 -1710.77948320 852.79623404 2.00608236 51.000032494380 51.000032494380 102.000064988759 -54.242341528210 -4.638314490482 -58.880656018692 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 -681.5301 -681.3391 -680.9340 -531.6895 -531.2298 -530.9914 -530.9786 -530.8823 -530.5446 -530.4023 -191.7726 -35.2541 -34.0129 -33.8585 -32.2436 -31.3746 -31.0225 -30.9070 -30.6892 -30.3574 -30.1267 -17.7927 -17.5018 -17.3083 -17.2111 -16.9380 -16.7401 -16.6908 -16.3243 -15.6790 -14.9287 -14.7735 -14.0333 -13.9801 -13.1810 -12.9629 -12.7782 -12.6149 -12.4259 -12.3993 -12.0231 -11.7668 -11.6663 -11.1226 -11.0148 -10.9426 -10.8019 -10.7713 -10.7319 -10.3307 -10.1530 2.2160 3.2969 3.6633 3.8746 4.3263 4.8459 6.1023 6.8071 6.9105 7.5526 7.9247 8.3125 8.6877 8.7920 9.2597 9.7014 9.9496 10.4563 12.5922 12.7926 14.0656 15.3924 20.2339 21.4832 22.1079 22.4025 22.6572 23.1852 23.4970 23.7703 24.2027 24.5176 25.4682 25.8138 25.8895 26.2662 26.6160 26.9595 27.3636 27.8932 28.0745 28.4280 28.4750 29.1318 30.3385 30.5717 30.6602 30.9544 31.4361 31.7947 31.9966 32.2329 32.3991 32.4547 32.6177 32.7880 33.3881 33.7755 34.4802 34.7385 35.1353 35.5375 35.9365 36.3256 36.6135 37.1488 37.7095 38.0543 38.1274 39.1781 40.1675 40.9277 42.0063 42.3376 45.2866 46.2007 46.3821 46.6390 46.8726 47.1940 47.3833 47.5130 47.6364 47.7189 47.7456 47.8182 47.9788 48.0307 48.2680 48.3592 48.4423 48.6836 48.9749 49.3055 49.3762 49.4711 49.6668 50.0597 51.0326 51.3969 51.6827 51.9060 52.7022 52.9925 53.3417 53.8897 54.5944 57.3536 62.0377 65.4093 66.7816 66.8104 66.9656 67.2353 68.4695 68.9732 69.1201 70.8614 72.4975 72.9279 73.6614 73.8016 74.1224 75.1527 75.3844 78.3714 79.9025 83.2585 87.7157 89.0534 89.6702 270.9321 687.5101 689.2057 691.9314 693.9382 694.6637 695.3321 697.8880 889.8913 891.6443 899.2110 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 -0.898743 0.497063 0.489891 0.434747 -0.882153 0.469362 -0.757676 0.517719 0.438294 0.453618 -0.877410 0.473287 -0.876726 0.451391 0.452019 -0.871884 0.461565 0.448419 -0.854654 0.440897 0.474452 0.719203 -0.406246 -0.363122 -0.433311 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 8.8987 0.5029 0.5101 0.5653 8.8822 0.5306 8.7577 0.4823 0.5617 0.5464 8.8774 0.5267 8.8767 0.5486 0.5480 8.8719 0.5384 0.5516 8.8547 0.5591 0.5255 4.2808 9.4062 9.3631 9.4333 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 -0.8987 0.4971 0.4899 0.4347 -0.8822 0.4694 -0.7577 0.5177 0.4383 0.4536 -0.8774 0.4733 -0.8767 0.4514 0.4520 -0.8719 0.4616 0.4484 -0.8547 0.4409 0.4745 0.7192 -0.4062 -0.3631 -0.4333 1.6845 0.7801 0.7877 0.7934 1.6898 0.8048 1.8727 0.7511 0.7901 0.7747 1.6714 0.8013 1.6804 0.7991 0.8132 1.6952 0.8095 0.7985 1.7031 0.7884 0.7903 3.6273 0.9956 1.0511 0.9733 1.6845 0.7801 0.7877 0.7934 1.6898 0.8048 1.8727 0.7511 0.7901 0.7747 1.6714 0.8013 1.6804 0.7991 0.8132 1.6952 0.8095 0.7985 1.7031 0.7884 0.7903 3.6273 0.9956 1.0511 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5375 0.5651 0.5086 0.2384 0.2207 0.7898 0.6172 0.7874 0.1094 0.1365 0.1829 0.2370 0.7624 0.8342 0.6084 0.1911 0.7458 0.7030 0.6715 0.7539 0.7872 0.6900 0.8990 1.0165 0.7933 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010179504 -857.903269709301 17.96648 -16.25070 1.71578 5.74367 -5.12465 0.61903 0.21242 -0.62073 -0.40831 1.86918 4.75107 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:.1786,1.9524,1.5352;.8935,1.4139,2.0508;.4919,2.0701,.5715;2.7473,.952,2.9359;2.1901,-.2212,-1.5766;1.4594,-.7064,-2.0454;-1.8304,.5579,1.1998;-.7034,1.3876,1.4686;2.9309,-.1826,-2.1854;-2.7123,.9041,1.3497;1.9093,.5573,2.6891;2.1014,-.2228,2.0965;2.1945,-1.4066,.9918;1.2826,-1.7176,.961;2.3418,-1.0295,.1071;.7972,2.0671,-.9398;1.3913,1.3231,-1.1724;-.0511,1.8272,-1.3301;.1097,-1.3629,-2.7283;-.0451,-2.2554,-2.4088;-.6097,-.8433,-2.3346;-1.789,-.4552,.14;-.6669,-1.2634,.3649;-2.9509,-1.1854,.0966;-1.5957,.1861,-1.1321; 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 818.5860664472 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 2.054e-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:.1786,1.9524,1.5352;.8935,1.4139,2.0508;.4919,2.0701,.5715;2.7473,.952,2.9359;2.1901,-.2212,-1.5766;1.4594,-.7064,-2.0454;-1.8304,.5579,1.1998;-.7034,1.3876,1.4686;2.9309,-.1826,-2.1854;-2.7123,.9041,1.3497;1.9093,.5573,2.6891;2.1014,-.2228,2.0965;2.1945,-1.4066,.9918;1.2826,-1.7176,.961;2.3418,-1.0295,.1071;.7972,2.0671,-.9398;1.3913,1.3231,-1.1724;-.0511,1.8272,-1.3301;.1097,-1.3629,-2.7283;-.0451,-2.2554,-2.4088;-.6097,-.8433,-2.3346;-1.789,-.4552,.14;-.6669,-1.2634,.3649;-2.9509,-1.1854,.0966;-1.5957,.1861,-1.1321; -857.98325999 818.58606645 -1676.56932644 -2820.71605160 1144.14672516 -1710.78040026 852.79714026 2.00608131 51.000031795946 51.000031795946 102.000063591893 -54.242406066659 -4.638321690475 -58.880727757134 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 -681.5330 -681.3418 -680.9341 -531.6921 -531.2311 -530.9927 -530.9827 -530.8824 -530.5468 -530.4047 -191.7736 -35.2560 -34.0154 -33.8595 -32.2463 -31.3764 -31.0241 -30.9094 -30.6910 -30.3603 -30.1290 -17.7956 -17.5041 -17.3103 -17.2127 -16.9378 -16.7434 -16.6924 -16.3273 -15.6809 -14.9307 -14.7751 -14.0349 -13.9825 -13.1824 -12.9655 -12.7807 -12.6165 -12.4274 -12.4010 -12.0252 -11.7688 -11.6682 -11.1240 -11.0164 -10.9438 -10.8027 -10.7739 -10.7342 -10.3325 -10.1551 2.2141 3.2953 3.6627 3.8730 4.3249 4.8453 6.1016 6.8073 6.9105 7.5518 7.9237 8.3113 8.6870 8.7911 9.2588 9.7006 9.9482 10.4519 12.5914 12.7930 14.0660 15.3926 20.2302 21.4813 22.1074 22.4000 22.6554 23.1833 23.4961 23.7684 24.2018 24.5169 25.4671 25.8131 25.8884 26.2653 26.6128 26.9582 27.3647 27.8902 28.0730 28.4271 28.4755 29.1315 30.3372 30.5711 30.6596 30.9536 31.4343 31.7945 31.9945 32.2321 32.3975 32.4543 32.6194 32.7886 33.3873 33.7741 34.4783 34.7349 35.1340 35.5366 35.9367 36.3185 36.6109 37.1478 37.7094 38.0523 38.1265 39.1795 40.1674 40.9282 42.0101 42.3363 45.2860 46.1987 46.3787 46.6380 46.8707 47.1930 47.3814 47.5110 47.6347 47.7170 47.7437 47.8174 47.9790 48.0285 48.2656 48.3574 48.4400 48.6819 48.9721 49.3040 49.3752 49.4681 49.6654 50.0623 51.0318 51.3954 51.6822 51.9043 52.7002 52.9930 53.3378 53.8901 54.5929 57.3486 62.0386 65.4093 66.7864 66.8116 66.9679 67.2396 68.4694 68.9712 69.1117 70.8602 72.4974 72.9372 73.6724 73.8005 74.1235 75.1545 75.3793 78.3714 79.8953 83.2584 87.7153 89.0523 89.6706 270.9330 687.5119 689.2061 691.9354 693.9397 694.6657 695.3300 697.8843 889.8881 891.6436 899.2088 -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 -0.898721 0.497099 0.489893 0.434772 -0.882185 0.469332 -0.757646 0.517672 0.438339 0.453623 -0.877443 0.473252 -0.876741 0.451357 0.452022 -0.871839 0.461560 0.448429 -0.854660 0.440915 0.474450 0.719145 -0.406192 -0.363087 -0.433348 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 8.8987 0.5029 0.5101 0.5652 8.8822 0.5307 8.7576 0.4823 0.5617 0.5464 8.8774 0.5267 8.8767 0.5486 0.5480 8.8718 0.5384 0.5516 8.8547 0.5591 0.5255 4.2809 9.4062 9.3631 9.4333 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 -0.8987 0.4971 0.4899 0.4348 -0.8822 0.4693 -0.7576 0.5177 0.4383 0.4536 -0.8774 0.4733 -0.8767 0.4514 0.4520 -0.8718 0.4616 0.4484 -0.8547 0.4409 0.4745 0.7191 -0.4062 -0.3631 -0.4333 1.6845 0.7801 0.7877 0.7934 1.6898 0.8048 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6804 0.7991 0.8132 1.6953 0.8095 0.7985 1.7032 0.7884 0.7903 3.6273 0.9956 1.0511 0.9732 1.6845 0.7801 0.7877 0.7934 1.6898 0.8048 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6804 0.7991 0.8132 1.6953 0.8095 0.7985 1.7032 0.7884 0.7903 3.6273 0.9956 1.0511 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.5650 0.5087 0.2383 0.2208 0.7898 0.6171 0.7874 0.1094 0.1365 0.1830 0.2370 0.7624 0.8342 0.6084 0.1910 0.7458 0.7029 0.6715 0.7539 0.7872 0.6900 0.8991 1.0165 0.7932 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010179929 -857.903280944474 17.97175 -16.25644 1.71531 5.74571 -5.12483 0.62088 0.21410 -0.62110 -0.40700 1.86908 4.75082 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:.1785,1.9522,1.5354;.8942,1.4145,2.0503;.4912,2.0705,.5713;2.7477,.9517,2.9366;2.1901,-.2208,-1.5763;1.4595,-.7063,-2.0451;-1.8307,.558,1.1995;-.703,1.3867,1.4691;2.931,-.1824,-2.1849;-2.7125,.9045,1.3494;1.9097,.5572,2.689;2.1021,-.2222,2.0957;2.1943,-1.4064,.9914;1.2826,-1.7179,.9603;2.3418,-1.0304,.1064;.797,2.067,-.9394;1.3913,1.3233,-1.1722;-.0511,1.8271,-1.3301;.1102,-1.363,-2.7274;-.0445,-2.2557,-2.4084;-.6096,-.8437,-2.334;-1.7895,-.4551,.1398;-.6677,-1.2636,.3649;-2.9516,-1.185,.0963;-1.5959,.186,-1.1324; 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 818.5977091099 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 2.054e-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:.1785,1.9522,1.5354;.8942,1.4145,2.0503;.4912,2.0705,.5713;2.7477,.9517,2.9366;2.1901,-.2208,-1.5763;1.4595,-.7063,-2.0451;-1.8307,.558,1.1995;-.703,1.3867,1.4691;2.931,-.1824,-2.1849;-2.7125,.9045,1.3494;1.9097,.5572,2.689;2.1021,-.2222,2.0957;2.1943,-1.4064,.9914;1.2826,-1.7179,.9603;2.3418,-1.0304,.1064;.797,2.067,-.9394;1.3913,1.3233,-1.1722;-.0511,1.8271,-1.3301;.1102,-1.363,-2.7274;-.0445,-2.2557,-2.4084;-.6096,-.8437,-2.334;-1.7895,-.4551,.1398;-.6677,-1.2636,.3649;-2.9516,-1.185,.0963;-1.5959,.186,-1.1324; -857.98325436 818.59770911 -1676.58096347 -2820.74198162 1144.16101815 -1710.78087147 852.79761711 2.00608074 51.000031392914 51.000031392914 102.000062785828 -54.242511413597 -4.638340168836 -58.880851582432 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 -681.5290 -681.3383 -680.9343 -531.6902 -531.2298 -530.9931 -530.9822 -530.8803 -530.5435 -530.4011 -191.7710 -35.2536 -34.0124 -33.8585 -32.2447 -31.3761 -31.0222 -30.9088 -30.6901 -30.3588 -30.1264 -17.7944 -17.5021 -17.3081 -17.2119 -16.9349 -16.7426 -16.6926 -16.3261 -15.6788 -14.9283 -14.7733 -14.0334 -13.9823 -13.1809 -12.9641 -12.7790 -12.6151 -12.4255 -12.3991 -12.0235 -11.7664 -11.6663 -11.1224 -11.0152 -10.9425 -10.8007 -10.7731 -10.7337 -10.3311 -10.1521 2.2154 3.2961 3.6633 3.8738 4.3266 4.8467 6.1030 6.8082 6.9126 7.5541 7.9256 8.3136 8.6887 8.7944 9.2607 9.7029 9.9497 10.4553 12.5923 12.7962 14.0702 15.3950 20.2330 21.4820 22.1066 22.4016 22.6557 23.1827 23.4977 23.7714 24.2021 24.5190 25.4676 25.8141 25.8891 26.2654 26.6143 26.9600 27.3669 27.8908 28.0743 28.4274 28.4766 29.1343 30.3390 30.5718 30.6600 30.9574 31.4359 31.7963 31.9960 32.2334 32.3991 32.4557 32.6169 32.7894 33.3894 33.7778 34.4799 34.7391 35.1351 35.5389 35.9374 36.3218 36.6145 37.1509 37.7100 38.0544 38.1267 39.1795 40.1672 40.9269 42.0099 42.3417 45.2876 46.1999 46.3824 46.6395 46.8717 47.1938 47.3812 47.5114 47.6359 47.7196 47.7449 47.8192 47.9815 48.0286 48.2670 48.3587 48.4425 48.6828 48.9746 49.3059 49.3772 49.4700 49.6665 50.0647 51.0329 51.3972 51.6835 51.9051 52.7012 52.9932 53.3395 53.8889 54.5942 57.3520 62.0426 65.4112 66.7905 66.8148 66.9713 67.2426 68.4725 68.9739 69.1153 70.8641 72.4990 72.9378 73.6756 73.8054 74.1269 75.1626 75.3828 78.3716 79.8968 83.2612 87.7168 89.0543 89.6737 270.9357 687.5138 689.2084 691.9376 693.9416 694.6696 695.3317 697.8861 889.8909 891.6454 899.2116 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 -0.898720 0.497076 0.489932 0.434735 -0.882197 0.469348 -0.757602 0.517692 0.438326 0.453607 -0.877437 0.473248 -0.876750 0.451329 0.452028 -0.871864 0.461602 0.448450 -0.854690 0.440922 0.474493 0.719101 -0.406142 -0.363081 -0.433408 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 8.8987 0.5029 0.5101 0.5653 8.8822 0.5307 8.7576 0.4823 0.5617 0.5464 8.8774 0.5268 8.8767 0.5487 0.5480 8.8719 0.5384 0.5515 8.8547 0.5591 0.5255 4.2809 9.4061 9.3631 9.4334 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 -0.8987 0.4971 0.4899 0.4347 -0.8822 0.4693 -0.7576 0.5177 0.4383 0.4536 -0.8774 0.4732 -0.8767 0.4513 0.4520 -0.8719 0.4616 0.4485 -0.8547 0.4409 0.4745 0.7191 -0.4061 -0.3631 -0.4334 1.6845 0.7802 0.7877 0.7934 1.6898 0.8048 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6803 0.7991 0.8132 1.6953 0.8095 0.7984 1.7031 0.7884 0.7903 3.6274 0.9957 1.0511 0.9732 1.6845 0.7802 0.7877 0.7934 1.6898 0.8048 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6803 0.7991 0.8132 1.6953 0.8095 0.7984 1.7031 0.7884 0.7903 3.6274 0.9957 1.0511 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5377 0.5649 0.5087 0.2382 0.2208 0.7898 0.6170 0.7874 0.1095 0.1366 0.1831 0.2369 0.7624 0.8343 0.6085 0.1910 0.7459 0.7029 0.6714 0.7538 0.7872 0.6899 0.8992 1.0166 0.7930 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010179971 -857.903272069395 17.97770 -16.26012 1.71758 5.74457 -5.12452 0.62005 0.21473 -0.62342 -0.40869 1.87125 4.75633 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:.1786,1.9521,1.5354;.8939,1.4144,2.0508;.4919,2.0696,.5714;2.7482,.9518,2.9354;2.1899,-.2206,-1.5761;1.4599,-.7065,-2.0453;-1.8309,.5582,1.1993;-.7031,1.3871,1.469;2.9312,-.182,-2.1844;-2.7128,.9045,1.3492;1.9101,.5572,2.6891;2.1018,-.2229,2.0965;2.1941,-1.4065,.9912;1.2824,-1.7181,.9598;2.342,-1.0299,.1064;.7966,2.0669,-.9394;1.391,1.3234,-1.1727;-.0516,1.8271,-1.33;.1103,-1.363,-2.7268;-.0443,-2.2557,-2.4078;-.6099,-.8439,-2.3338;-1.7895,-.455,.1398;-.6674,-1.2632,.3647;-2.9515,-1.185,.096;-1.5959,.1862,-1.1325; 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 818.6237628630 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 2.055e-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:.1786,1.9521,1.5354;.8939,1.4144,2.0508;.4919,2.0696,.5714;2.7482,.9518,2.9354;2.1899,-.2206,-1.5761;1.4599,-.7065,-2.0453;-1.8309,.5582,1.1993;-.7031,1.3871,1.469;2.9312,-.182,-2.1844;-2.7128,.9045,1.3492;1.9101,.5572,2.6891;2.1018,-.2229,2.0965;2.1941,-1.4065,.9912;1.2824,-1.7181,.9598;2.342,-1.0299,.1064;.7966,2.0669,-.9394;1.391,1.3234,-1.1727;-.0516,1.8271,-1.33;.1103,-1.363,-2.7268;-.0443,-2.2557,-2.4078;-.6099,-.8439,-2.3338;-1.7895,-.455,.1398;-.6674,-1.2632,.3647;-2.9515,-1.185,.096;-1.5959,.1862,-1.1325; -857.98326939 818.62376286 -1676.60703225 -2820.79547069 1144.18843843 -1710.78040357 852.79713418 2.00608132 51.000031489243 51.000031489243 102.000062978485 -54.242453569273 -4.638342632018 -58.880796201291 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 -681.5298 -681.3405 -680.9331 -531.6907 -531.2312 -530.9915 -530.9806 -530.8832 -530.5396 -530.4021 -191.7714 -35.2539 -34.0129 -33.8583 -32.2451 -31.3762 -31.0219 -30.9078 -30.6898 -30.3563 -30.1268 -17.7949 -17.5021 -17.3084 -17.2120 -16.9357 -16.7422 -16.6923 -16.3240 -15.6790 -14.9284 -14.7736 -14.0336 -13.9824 -13.1808 -12.9639 -12.7789 -12.6145 -12.4256 -12.3997 -12.0229 -11.7665 -11.6668 -11.1226 -11.0151 -10.9427 -10.8014 -10.7728 -10.7330 -10.3286 -10.1527 2.2160 3.2968 3.6634 3.8742 4.3269 4.8472 6.1035 6.8082 6.9126 7.5540 7.9251 8.3138 8.6882 8.7938 9.2610 9.7036 9.9493 10.4543 12.5908 12.7959 14.0695 15.3941 20.2319 21.4826 22.1068 22.4013 22.6559 23.1840 23.4970 23.7704 24.2022 24.5189 25.4680 25.8139 25.8882 26.2654 26.6142 26.9588 27.3666 27.8911 28.0740 28.4279 28.4765 29.1351 30.3385 30.5723 30.6605 30.9583 31.4359 31.7969 31.9960 32.2336 32.3978 32.4543 32.6202 32.7879 33.3891 33.7786 34.4803 34.7386 35.1348 35.5392 35.9370 36.3215 36.6146 37.1508 37.7094 38.0562 38.1271 39.1787 40.1709 40.9243 42.0080 42.3401 45.2869 46.1994 46.3813 46.6403 46.8706 47.1942 47.3808 47.5120 47.6360 47.7209 47.7451 47.8185 47.9808 48.0303 48.2678 48.3595 48.4420 48.6852 48.9750 49.3061 49.3775 49.4696 49.6665 50.0629 51.0323 51.3968 51.6818 51.9055 52.7022 52.9923 53.3387 53.8885 54.5938 57.3534 62.0421 65.4086 66.7894 66.8140 66.9715 67.2427 68.4707 68.9752 69.1140 70.8635 72.4999 72.9338 73.6743 73.8036 74.1269 75.1648 75.3811 78.3713 79.8913 83.2609 87.7145 89.0532 89.6740 270.9344 687.5145 689.2081 691.9374 693.9420 694.6675 695.3286 697.8847 889.8895 891.6452 899.2107 -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 -0.898698 0.497076 0.489959 0.434731 -0.882214 0.469393 -0.757610 0.517694 0.438308 0.453608 -0.877462 0.473248 -0.876775 0.451304 0.452023 -0.871884 0.461632 0.448466 -0.854713 0.440919 0.474531 0.719140 -0.406139 -0.363085 -0.433452 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 8.8987 0.5029 0.5100 0.5653 8.8822 0.5306 8.7576 0.4823 0.5617 0.5464 8.8775 0.5268 8.8768 0.5487 0.5480 8.8719 0.5384 0.5515 8.8547 0.5591 0.5255 4.2809 9.4061 9.3631 9.4335 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 -0.8987 0.4971 0.4900 0.4347 -0.8822 0.4694 -0.7576 0.5177 0.4383 0.4536 -0.8775 0.4732 -0.8768 0.4513 0.4520 -0.8719 0.4616 0.4485 -0.8547 0.4409 0.4745 0.7191 -0.4061 -0.3631 -0.4335 1.6846 0.7802 0.7876 0.7934 1.6898 0.8048 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6803 0.7992 0.8132 1.6953 0.8094 0.7985 1.7031 0.7884 0.7903 3.6273 0.9957 1.0511 0.9731 1.6846 0.7802 0.7876 0.7934 1.6898 0.8048 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6803 0.7992 0.8132 1.6953 0.8094 0.7985 1.7031 0.7884 0.7903 3.6273 0.9957 1.0511 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5378 0.5648 0.5088 0.2382 0.2209 0.7898 0.6169 0.7874 0.1095 0.1366 0.1831 0.2368 0.7624 0.8344 0.6085 0.1909 0.7459 0.7028 0.6714 0.7538 0.7871 0.6898 0.8992 1.0166 0.7929 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010180617 -857.903275108762 17.97688 -16.25969 1.71719 5.74240 -5.12324 0.61915 0.21568 -0.62489 -0.40920 1.87070 4.75495 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:.1786,1.9521,1.5354;.8939,1.4144,2.0508;.4919,2.0696,.5714;2.7482,.9518,2.9354;2.1899,-.2206,-1.5761;1.4599,-.7065,-2.0453;-1.8309,.5582,1.1993;-.7031,1.3871,1.469;2.9312,-.182,-2.1844;-2.7128,.9045,1.3492;1.9101,.5572,2.6891;2.1018,-.2229,2.0965;2.1941,-1.4065,.9912;1.2824,-1.7181,.9598;2.342,-1.0299,.1064;.7966,2.0669,-.9394;1.391,1.3234,-1.1727;-.0516,1.8271,-1.33;.1103,-1.363,-2.7268;-.0443,-2.2557,-2.4078;-.6099,-.8439,-2.3338;-1.7895,-.455,.1398;-.6674,-1.2632,.3647;-2.9515,-1.185,.096;-1.5959,.1862,-1.1325; 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 818.6237628630 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 2.055e-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 0.016 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:.1786,1.9521,1.5354;.8939,1.4144,2.0508;.4919,2.0696,.5714;2.7482,.9518,2.9354;2.1899,-.2206,-1.5761;1.4599,-.7065,-2.0453;-1.8309,.5582,1.1993;-.7031,1.3871,1.469;2.9312,-.182,-2.1844;-2.7128,.9045,1.3492;1.9101,.5572,2.6891;2.1018,-.2229,2.0965;2.1941,-1.4065,.9912;1.2824,-1.7181,.9598;2.342,-1.0299,.1064;.7966,2.0669,-.9394;1.391,1.3234,-1.1727;-.0516,1.8271,-1.33;.1103,-1.363,-2.7268;-.0443,-2.2557,-2.4078;-.6099,-.8439,-2.3338;-1.7895,-.455,.1398;-.6674,-1.2632,.3647;-2.9515,-1.185,.096;-1.5959,.1862,-1.1325; -857.98326636 818.62376286 -1676.60702922 -2820.79522747 1144.18819825 -1710.78025876 852.79699240 2.00608149 51.000031488324 51.000031488324 102.000062976649 -54.242453389837 -4.638342494382 -58.880795884219 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 -681.5293 -681.3389 -680.9345 -531.6908 -531.2301 -530.9927 -530.9821 -530.8785 -530.5440 -530.4018 -191.7716 -35.2539 -34.0125 -33.8587 -32.2453 -31.3763 -31.0216 -30.9084 -30.6900 -30.3570 -30.1268 -17.7948 -17.5025 -17.3084 -17.2119 -16.9345 -16.7429 -16.6928 -16.3249 -15.6791 -14.9283 -14.7737 -14.0335 -13.9826 -13.1808 -12.9643 -12.7789 -12.6148 -12.4253 -12.3997 -12.0230 -11.7664 -11.6667 -11.1227 -11.0150 -10.9427 -10.8005 -10.7732 -10.7336 -10.3295 -10.1527 2.2158 3.2970 3.6633 3.8739 4.3267 4.8471 6.1032 6.8079 6.9124 7.5538 7.9250 8.3137 8.6882 8.7937 9.2607 9.7033 9.9495 10.4543 12.5907 12.7958 14.0693 15.3940 20.2316 21.4826 22.1068 22.4013 22.6556 23.1836 23.4969 23.7703 24.2023 24.5188 25.4678 25.8138 25.8880 26.2651 26.6143 26.9588 27.3662 27.8907 28.0741 28.4279 28.4763 29.1350 30.3384 30.5718 30.6604 30.9579 31.4356 31.7968 31.9957 32.2335 32.3980 32.4543 32.6205 32.7884 33.3890 33.7783 34.4802 34.7385 35.1348 35.5391 35.9368 36.3215 36.6144 37.1507 37.7094 38.0561 38.1271 39.1786 40.1706 40.9243 42.0078 42.3401 45.2868 46.1992 46.3811 46.6401 46.8703 47.1939 47.3807 47.5117 47.6358 47.7205 47.7450 47.8193 47.9820 48.0299 48.2674 48.3590 48.4419 48.6847 48.9746 49.3059 49.3771 49.4698 49.6665 50.0629 51.0323 51.3967 51.6818 51.9054 52.7023 52.9921 53.3388 53.8882 54.5936 57.3533 62.0420 65.4085 66.7887 66.8138 66.9710 67.2421 68.4707 68.9752 69.1151 70.8634 72.4997 72.9334 73.6735 73.8029 74.1269 75.1647 75.3818 78.3714 79.8913 83.2608 87.7145 89.0532 89.6738 270.9341 687.5140 689.2085 691.9359 693.9414 694.6679 695.3291 697.8849 889.8903 891.6448 899.2110 -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 -0.898699 0.497082 0.489960 0.434706 -0.882209 0.469405 -0.757606 0.517694 0.438302 0.453607 -0.877432 0.473250 -0.876820 0.451311 0.452037 -0.871905 0.461644 0.448483 -0.854741 0.440925 0.474547 0.719147 -0.406134 -0.363093 -0.433462 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 8.8987 0.5029 0.5100 0.5653 8.8822 0.5306 8.7576 0.4823 0.5617 0.5464 8.8774 0.5267 8.8768 0.5487 0.5480 8.8719 0.5384 0.5515 8.8547 0.5591 0.5255 4.2809 9.4061 9.3631 9.4335 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 -0.8987 0.4971 0.4900 0.4347 -0.8822 0.4694 -0.7576 0.5177 0.4383 0.4536 -0.8774 0.4733 -0.8768 0.4513 0.4520 -0.8719 0.4616 0.4485 -0.8547 0.4409 0.4745 0.7191 -0.4061 -0.3631 -0.4335 1.6846 0.7802 0.7876 0.7934 1.6898 0.8047 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6802 0.7992 0.8132 1.6953 0.8094 0.7984 1.7031 0.7884 0.7903 3.6273 0.9957 1.0511 0.9731 1.6846 0.7802 0.7876 0.7934 1.6898 0.8047 1.8728 0.7512 0.7901 0.7747 1.6714 0.8013 1.6802 0.7992 0.8132 1.6953 0.8094 0.7984 1.7031 0.7884 0.7903 3.6273 0.9957 1.0511 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5378 0.5647 0.5088 0.2382 0.2209 0.7899 0.6169 0.7874 0.1095 0.1366 0.1831 0.2368 0.7624 0.8344 0.6086 0.1909 0.7459 0.7028 0.6714 0.7538 0.7871 0.6898 0.8992 1.0166 0.7929 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010180617 -857.903272077351 17.97688 -16.25977 1.71711 5.74240 -5.12309 0.61931 0.21568 -0.62494 -0.40925 1.87069 4.75492