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:.5258,1.8006,.8778;.8849,1.4097,1.774;1.2644,1.6998,.1478;.928,1.2742,3.7518;.9949,.6813,-3.0555;.9508,-.269,-2.9089;-1.4036,.3108,.0144;-.257,1.2343,.5815;.071,.9919,-2.9124;-2.249,.4827,.445;1.4046,.8619,3.0217;1.1518,-.0964,3.0503;.7088,-1.7186,3.0211;1.4053,-2.1591,2.5212;-.0625,-1.761,2.4371;2.2786,1.5454,-.8949;2.8363,.8057,-.6265;1.8142,1.2311,-1.7177;-1.5314,1.5091,-2.5112;-1.5519,1.1462,-1.6055;-2.1132,.9267,-3.0103;-1.1039,-1.1186,-.1211;-1.4228,-1.8013,1.0793;-1.8321,-1.705,-1.1602;.2604,-1.2507,-.3845; 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 800.6225561982 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 2.035e-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 0.214 sec Total time needed 0.227 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:.5258,1.8006,.8778;.8849,1.4097,1.774;1.2644,1.6998,.1478;.928,1.2742,3.7518;.9949,.6813,-3.0555;.9508,-.269,-2.9089;-1.4036,.3108,.0144;-.257,1.2343,.5815;.071,.9919,-2.9124;-2.249,.4827,.445;1.4046,.8619,3.0217;1.1518,-.0964,3.0503;.7088,-1.7186,3.0211;1.4053,-2.1591,2.5212;-.0625,-1.761,2.4371;2.2786,1.5454,-.8949;2.8363,.8057,-.6265;1.8142,1.2311,-1.7177;-1.5314,1.5091,-2.5112;-1.5519,1.1462,-1.6055;-2.1132,.9267,-3.0103;-1.1039,-1.1186,-.1211;-1.4228,-1.8013,1.0793;-1.8321,-1.705,-1.1602;.2604,-1.2507,-.3845; 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 1778 GEPOL Volume 1153.4593 GEPOL Surface-area 859.9600 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02369188 800.62255620 -1658.64624808 -2784.34014039 1125.69389231 -0.07287907 -1710.73532217 852.71163029 2.00622961 50.999988054575 50.999988054575 101.999976109149 -54.243130444989 -4.636767681868 -58.879898126857 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 -681.5909 -681.3923 -681.3006 -531.3885 -530.5771 -530.5251 -530.5231 -530.4498 -530.2383 -530.1882 -191.8827 -35.4227 -34.1667 -34.0361 -31.8730 -30.7130 -30.5452 -30.3760 -30.2220 -29.9744 -29.8227 -17.2805 -17.2094 -17.0847 -16.3422 -16.2640 -16.2199 -16.0434 -15.9022 -15.7378 -15.0365 -14.9232 -13.6401 -13.2000 -13.0851 -12.8025 -12.5979 -12.5477 -12.4233 -12.2556 -12.1203 -11.7868 -11.7553 -11.3292 -11.1140 -10.5971 -10.3842 -10.3428 -10.1815 -10.0913 -10.0583 3.0179 3.7366 4.2915 4.7354 4.9264 5.4226 6.4411 6.6612 7.4247 7.7470 7.9602 8.2431 8.7892 9.2481 9.4779 9.8683 10.5832 10.8515 12.4079 13.3463 13.8787 15.1982 21.0108 21.5691 22.5243 23.1693 23.3919 23.7868 24.1771 24.4779 25.0538 25.3354 25.5304 25.7708 26.2437 26.6098 27.0979 27.2486 27.7224 27.7923 28.2183 28.4907 29.0210 29.3834 30.2683 30.9929 31.2597 31.4192 31.7458 32.0133 32.3346 32.4521 32.5684 32.7737 32.8906 33.1201 33.6065 33.7172 33.8571 34.0082 34.5877 35.1403 35.2437 35.8325 36.1545 36.6742 37.1474 37.5868 37.9908 38.3370 39.2835 39.9867 40.9839 42.5109 45.1654 45.9907 46.4426 46.7921 46.9474 47.4412 47.7695 47.9145 47.9444 48.0343 48.1440 48.1784 48.3689 48.4240 48.5659 48.7252 48.7642 49.0540 49.1785 49.2438 49.3208 49.5858 49.9615 50.3647 50.6984 50.8904 51.9578 52.2852 53.2297 53.3551 53.8721 54.3455 55.5649 56.6206 62.3110 65.8800 66.5464 67.0784 67.5933 68.1329 68.6842 68.9524 69.5606 70.8143 73.1192 73.5167 73.7567 74.0771 74.6663 75.2719 75.9008 78.3731 79.6057 84.2172 87.5304 88.9168 89.1448 270.5170 688.5787 689.4624 691.6318 694.6909 695.8741 695.8806 698.5852 890.4809 891.1645 899.0851 -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 -0.912525 0.508327 0.507327 0.476200 -0.911700 0.461840 -0.776450 0.522638 0.463723 0.488375 -0.904383 0.479388 -0.891303 0.470575 0.477164 -0.906496 0.473174 0.476666 -0.904704 0.477554 0.462385 0.698627 -0.420489 -0.405242 -0.410668 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 8.9125 0.4917 0.4927 0.5238 8.9117 0.5382 8.7765 0.4774 0.5363 0.5116 8.9044 0.5206 8.8913 0.5294 0.5228 8.9065 0.5268 0.5233 8.9047 0.5224 0.5376 4.3014 9.4205 9.4052 9.4107 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 -0.9125 0.5083 0.5073 0.4762 -0.9117 0.4618 -0.7765 0.5226 0.4637 0.4884 -0.9044 0.4794 -0.8913 0.4706 0.4772 -0.9065 0.4732 0.4767 -0.9047 0.4776 0.4624 0.6986 -0.4205 -0.4052 -0.4107 1.6735 0.7670 0.7675 0.7582 1.6406 0.7749 1.8879 0.7523 0.8118 0.7434 1.6656 0.7957 1.6678 0.7633 0.7866 1.6615 0.7615 0.8006 1.6495 0.7896 0.7716 3.6714 0.9877 0.9929 0.9843 1.6735 0.7670 0.7675 0.7582 1.6406 0.7749 1.8879 0.7523 0.8118 0.7434 1.6656 0.7957 1.6678 0.7633 0.7866 1.6615 0.7615 0.8006 1.6495 0.7896 0.7716 3.6714 0.9877 0.9929 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5186 0.5195 0.5644 0.2462 0.2465 0.7582 0.7662 0.6515 0.1820 0.1813 0.7344 0.1111 0.8157 0.1613 0.6267 0.1681 0.7643 0.6975 0.7600 0.6172 0.6739 0.7712 0.8661 0.9607 0.9336 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009830000 -857.949274380726 9.21669 -8.91001 0.30669 12.59928 -12.12893 0.47035 2.36959 -0.66852 1.70107 1.79134 4.55324 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:.5264,1.8014,.8772;.8859,1.411,1.7737;1.2646,1.6998,.1472;.9294,1.2754,3.7514;.9954,.682,-3.0566;.9499,-.2686,-2.9108;-1.403,.3097,.0164;-.2564,1.2347,.5819;.0718,.994,-2.9135;-2.2493,.4807,.4458;1.4045,.8623,3.0216;1.1496,-.0955,3.0509;.7078,-1.7183,3.0218;1.4046,-2.1572,2.5223;-.063,-1.7625,2.4381;2.2788,1.5435,-.8949;2.8348,.8029,-.6269;1.8139,1.2299,-1.7177;-1.5321,1.5093,-2.5104;-1.553,1.1469,-1.6046;-2.1139,.9268,-3.0092;-1.1033,-1.119,-.1211;-1.4232,-1.8049,1.0773;-1.8289,-1.7029,-1.163;.2611,-1.2496,-.3824; 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 800.6575456951 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 2.034e-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 0.026 sec Total time needed 0.039 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:.5264,1.8014,.8772;.8859,1.411,1.7737;1.2646,1.6998,.1472;.9294,1.2754,3.7514;.9954,.682,-3.0566;.9499,-.2686,-2.9108;-1.403,.3097,.0164;-.2564,1.2347,.5819;.0718,.994,-2.9135;-2.2493,.4807,.4458;1.4045,.8623,3.0216;1.1496,-.0955,3.0509;.7078,-1.7183,3.0218;1.4046,-2.1572,2.5223;-.063,-1.7625,2.4381;2.2788,1.5435,-.8949;2.8348,.8029,-.6269;1.8139,1.2299,-1.7177;-1.5321,1.5093,-2.5104;-1.553,1.1469,-1.6046;-2.1139,.9268,-3.0092;-1.1033,-1.119,-.1211;-1.4232,-1.8049,1.0773;-1.8289,-1.7029,-1.163;.2611,-1.2496,-.3824; 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 1777 GEPOL Volume 1153.5563 GEPOL Surface-area 860.0695 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02368591 800.65754570 -1658.68123161 -2784.41312853 1125.73189692 -0.07283672 -1710.74182221 852.71813630 2.00622193 50.999989781307 50.999989781307 101.999979562615 -54.243827290365 -4.636805426332 -58.880632716697 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 -681.5882 -681.3900 -681.2989 -531.3911 -530.5787 -530.5263 -530.5242 -530.4474 -530.2402 -530.1896 -191.8769 -35.4231 -34.1655 -34.0359 -31.8753 -30.7189 -30.5477 -30.3763 -30.2290 -29.9749 -29.8233 -17.2799 -17.2096 -17.0870 -16.3462 -16.2673 -16.2213 -16.0428 -15.9013 -15.7402 -15.0370 -14.9229 -13.6423 -13.2002 -13.0852 -12.8031 -12.5995 -12.5466 -12.4240 -12.2564 -12.1221 -11.7860 -11.7538 -11.3276 -11.1144 -10.5981 -10.3851 -10.3471 -10.1801 -10.0923 -10.0583 3.0178 3.7377 4.2916 4.7374 4.9286 5.4234 6.4433 6.6614 7.4248 7.7469 7.9562 8.2412 8.7904 9.2520 9.4722 9.8662 10.5829 10.8530 12.4188 13.3506 13.8846 15.2101 21.0077 21.5688 22.5244 23.1706 23.3919 23.7861 24.1783 24.4797 25.0556 25.3381 25.5295 25.7734 26.2480 26.6134 27.1001 27.2507 27.7216 27.7915 28.2191 28.4934 29.0207 29.3829 30.2719 30.9937 31.2545 31.4137 31.7437 32.0129 32.3352 32.4531 32.5685 32.7767 32.8915 33.1194 33.6083 33.7158 33.8580 34.0071 34.5869 35.1398 35.2440 35.8294 36.1450 36.6763 37.1455 37.5860 37.9900 38.3392 39.2807 40.0030 40.9821 42.5073 45.1674 46.0016 46.4506 46.7912 46.9457 47.4377 47.7653 47.9114 47.9415 48.0326 48.1406 48.1772 48.3673 48.4209 48.5659 48.7243 48.7624 49.0574 49.1787 49.2432 49.3271 49.5919 49.9638 50.3652 50.7029 50.8974 51.9588 52.2910 53.2275 53.3555 53.8748 54.3488 55.5636 56.6312 62.3346 65.8971 66.5470 67.0797 67.5822 68.1426 68.6895 68.9713 69.5552 70.8289 73.1218 73.5240 73.7507 74.0677 74.6546 75.2636 75.8959 78.3745 79.6084 84.2311 87.5401 88.9342 89.1498 270.5354 688.5721 689.4587 691.6268 694.6774 695.8654 695.8793 698.5811 890.4903 891.1725 899.0940 -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 -0.912451 0.508368 0.507353 0.476176 -0.911583 0.461903 -0.776169 0.522617 0.463728 0.488311 -0.904392 0.479444 -0.891237 0.470599 0.477169 -0.906529 0.473140 0.476676 -0.904603 0.477468 0.462396 0.697733 -0.420537 -0.405186 -0.410393 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 8.9125 0.4916 0.4926 0.5238 8.9116 0.5381 8.7762 0.4774 0.5363 0.5117 8.9044 0.5206 8.8912 0.5294 0.5228 8.9065 0.5269 0.5233 8.9046 0.5225 0.5376 4.3023 9.4205 9.4052 9.4104 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 -0.9125 0.5084 0.5074 0.4762 -0.9116 0.4619 -0.7762 0.5226 0.4637 0.4883 -0.9044 0.4794 -0.8912 0.4706 0.4772 -0.9065 0.4731 0.4767 -0.9046 0.4775 0.4624 0.6977 -0.4205 -0.4052 -0.4104 1.6737 0.7670 0.7675 0.7582 1.6408 0.7748 1.8881 0.7523 0.8117 0.7434 1.6656 0.7956 1.6678 0.7632 0.7866 1.6614 0.7615 0.8006 1.6495 0.7897 0.7715 3.6726 0.9876 0.9929 0.9845 1.6737 0.7670 0.7675 0.7582 1.6408 0.7748 1.8881 0.7523 0.8117 0.7434 1.6656 0.7956 1.6678 0.7632 0.7866 1.6614 0.7615 0.8006 1.6495 0.7897 0.7715 3.6726 0.9876 0.9929 0.9845 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5187 0.5195 0.5646 0.2461 0.2465 0.7582 0.7662 0.6517 0.1821 0.1811 0.7344 0.1108 0.8164 0.1610 0.6268 0.1680 0.7643 0.6977 0.7601 0.6171 0.6742 0.7712 0.8663 0.9607 0.9340 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009829592 -857.949287425954 9.20542 -8.90265 0.30276 12.60241 -12.12897 0.47345 2.37442 -0.67281 1.70160 1.79200 4.55490 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:.5264,1.8014,.8772;.8859,1.411,1.7737;1.2646,1.6998,.1472;.9294,1.2754,3.7514;.9954,.682,-3.0566;.9499,-.2686,-2.9108;-1.403,.3097,.0164;-.2564,1.2347,.5819;.0718,.994,-2.9135;-2.2493,.4807,.4458;1.4045,.8623,3.0216;1.1496,-.0955,3.0509;.7078,-1.7183,3.0218;1.4046,-2.1572,2.5223;-.063,-1.7625,2.4381;2.2788,1.5435,-.8949;2.8348,.8029,-.6269;1.8139,1.2299,-1.7177;-1.5321,1.5093,-2.5104;-1.553,1.1469,-1.6046;-2.1139,.9268,-3.0092;-1.1033,-1.119,-.1211;-1.4232,-1.8049,1.0773;-1.8289,-1.7029,-1.163;.2611,-1.2496,-.3824; 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 800.6575456951 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 2.034e-02 Time for diagonalization 0.018 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 0.030 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:.5264,1.8014,.8772;.8859,1.411,1.7737;1.2646,1.6998,.1472;.9294,1.2754,3.7514;.9954,.682,-3.0566;.9499,-.2686,-2.9108;-1.403,.3097,.0164;-.2564,1.2347,.5819;.0718,.994,-2.9135;-2.2493,.4807,.4458;1.4045,.8623,3.0216;1.1496,-.0955,3.0509;.7078,-1.7183,3.0218;1.4046,-2.1572,2.5223;-.063,-1.7625,2.4381;2.2788,1.5435,-.8949;2.8348,.8029,-.6269;1.8139,1.2299,-1.7177;-1.5321,1.5093,-2.5104;-1.553,1.1469,-1.6046;-2.1139,.9268,-3.0092;-1.1033,-1.119,-.1211;-1.4232,-1.8049,1.0773;-1.8289,-1.7029,-1.163;.2611,-1.2496,-.3824; 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 1777 GEPOL Volume 1153.5563 GEPOL Surface-area 860.0695 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02367102 800.65754570 -1658.68121672 -2784.41218775 1125.73097103 -0.07283670 -1710.74076572 852.71709470 2.00622314 50.999989780237 50.999989780237 101.999979560474 -54.243799264627 -4.636804230384 -58.880603495012 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5883 -681.3890 -681.2984 -531.3904 -530.5766 -530.5228 -530.5213 -530.4473 -530.2391 -530.1910 -191.8754 -35.4226 -34.1651 -34.0353 -31.8751 -30.7175 -30.5472 -30.3759 -30.2275 -29.9746 -29.8235 -17.2796 -17.2094 -17.0868 -16.3453 -16.2661 -16.2209 -16.0425 -15.9016 -15.7396 -15.0367 -14.9224 -13.6419 -13.1996 -13.0849 -12.8028 -12.5992 -12.5463 -12.4236 -12.2562 -12.1213 -11.7856 -11.7534 -11.3272 -11.1141 -10.5975 -10.3845 -10.3453 -10.1800 -10.0924 -10.0585 3.0180 3.7382 4.2917 4.7378 4.9290 5.4235 6.4440 6.6616 7.4251 7.7472 7.9564 8.2414 8.7907 9.2525 9.4722 9.8664 10.5832 10.8534 12.4195 13.3512 13.8853 15.2109 21.0078 21.5690 22.5247 23.1708 23.3922 23.7864 24.1784 24.4801 25.0562 25.3384 25.5299 25.7739 26.2485 26.6140 27.1005 27.2507 27.7217 27.7919 28.2192 28.4941 29.0210 29.3831 30.2722 30.9940 31.2550 31.4143 31.7442 32.0134 32.3357 32.4536 32.5688 32.7771 32.8918 33.1198 33.6085 33.7160 33.8585 34.0075 34.5873 35.1401 35.2443 35.8297 36.1452 36.6766 37.1457 37.5862 37.9902 38.3395 39.2810 40.0032 40.9823 42.5077 45.1678 46.0020 46.4509 46.7913 46.9459 47.4382 47.7661 47.9120 47.9419 48.0329 48.1412 48.1778 48.3678 48.4218 48.5656 48.7245 48.7628 49.0575 49.1790 49.2434 49.3275 49.5924 49.9641 50.3660 50.7031 50.8976 51.9593 52.2915 53.2277 53.3557 53.8751 54.3494 55.5639 56.6315 62.3353 65.8977 66.5476 67.0811 67.5823 68.1431 68.6899 68.9720 69.5551 70.8295 73.1224 73.5248 73.7513 74.0680 74.6546 75.2641 75.8961 78.3746 79.6086 84.2317 87.5407 88.9350 89.1504 270.5367 688.5729 689.4607 691.6285 694.6787 695.8662 695.8798 698.5818 890.4906 891.1730 899.0946 -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 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