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:.8475,1.8942,1.2218;1.0247,1.2621,1.9939;1.564,1.7197,.4805;.2919,-.3374,2.9452;.2334,1.0147,-2.4066;.0181,1.6709,-3.0748;-1.1672,.9744,.011;-.0313,1.5605,.7873;-.0482,.153,-2.7785;-.8094,1.0155,-.8987;1.1243,.1372,3.0852;1.0629,.4913,3.9787;-.7669,-1.4128,-3.245;-.2361,-2.0724,-2.7853;-1.5912,-1.3918,-2.748;2.4213,1.3511,-.6563;2.6394,.4258,-.406;1.7671,1.2611,-1.3775;2.6955,-1.2199,.2725;1.7759,-1.4579,.1211;2.7339,-1.0314,1.2139;-1.559,-.3721,.3891;-.5315,-1.3154,.1455;-1.8371,-.3741,1.7664;-2.6987,-.7788,-.3157; 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 806.7832927691 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 2.033e-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:.8475,1.8942,1.2218;1.0247,1.2621,1.9939;1.564,1.7197,.4805;.2919,-.3374,2.9452;.2334,1.0147,-2.4066;.0181,1.6709,-3.0748;-1.1672,.9744,.011;-.0313,1.5605,.7873;-.0482,.153,-2.7785;-.8094,1.0155,-.8987;1.1243,.1372,3.0852;1.0629,.4913,3.9787;-.7669,-1.4128,-3.245;-.2361,-2.0724,-2.7853;-1.5912,-1.3918,-2.748;2.4213,1.3511,-.6563;2.6394,.4258,-.406;1.7671,1.2611,-1.3775;2.6955,-1.2199,.2725;1.7759,-1.4579,.1211;2.7339,-1.0314,1.2139;-1.559,-.3721,.3891;-.5315,-1.3154,.1455;-1.8371,-.3741,1.7664;-2.6987,-.7788,-.3157; 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 1780 GEPOL Volume 1164.7287 GEPOL Surface-area 868.2120 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01791451 806.78329277 -1664.80120728 -2797.01565611 1132.21444883 -0.07820201 -1710.71201264 852.69409812 2.00624352 51.000011363795 51.000011363795 102.000022727590 -54.237389282496 -4.632406816827 -58.869796099323 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 -681.2561 -681.2465 -681.1786 -531.4805 -530.9685 -530.5654 -530.5206 -530.4239 -530.4213 -529.8878 -191.5927 -35.1914 -33.9006 -33.8491 -31.9790 -30.8235 -30.6503 -30.5918 -30.2717 -30.1116 -29.5736 -17.2886 -17.0093 -16.7899 -16.4872 -16.2352 -16.1586 -16.1416 -16.1223 -15.5998 -14.8394 -14.6988 -13.5892 -13.3267 -12.9876 -12.7470 -12.5527 -12.5413 -12.4247 -12.3308 -12.0023 -11.6929 -11.5834 -11.1571 -10.9393 -10.7716 -10.4652 -10.3683 -10.2591 -10.1959 -9.8211 2.6752 3.3955 4.4247 4.5410 5.6314 5.6836 6.0447 6.4937 6.8383 7.4558 7.6951 8.2368 8.7109 9.0707 9.1512 9.6143 9.8853 10.6782 12.8468 13.2968 14.2898 15.3008 20.7799 21.9621 22.7752 22.9974 23.4214 24.1770 24.4165 24.7009 24.7917 25.0461 25.5283 25.8108 26.0107 26.5891 26.8552 27.4439 27.6263 28.0586 28.3395 28.5967 29.3683 29.6661 30.1018 30.2881 30.6961 31.1988 31.2940 31.4591 31.9887 32.0467 32.4741 32.6679 32.9429 33.2744 33.6159 33.8065 34.2349 35.0467 35.3869 35.6942 35.9401 36.4804 36.6440 37.1228 37.3635 37.4239 37.8284 38.7186 39.5210 40.6652 41.2150 41.3376 45.1628 46.4066 46.5661 46.7913 47.0442 47.2525 47.5362 47.8519 47.8719 47.9891 48.1088 48.2715 48.3318 48.4184 48.4779 48.4987 48.6277 48.8801 49.0081 49.0755 49.3736 49.5935 49.7018 49.9216 50.8851 51.4917 51.7347 52.3827 52.9689 53.4347 54.3047 54.9448 56.2756 57.6646 62.9643 64.9646 65.0042 65.2542 66.9090 67.3024 68.4808 69.1605 69.5801 70.8655 72.4711 72.5434 72.6532 73.1292 74.0322 74.2485 74.6546 77.4957 78.8926 84.3010 87.6441 89.1650 89.2610 270.8694 686.9364 688.6888 689.7481 692.9401 694.9021 696.2653 698.5285 890.5755 891.7987 899.2386 -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 -0.902348 0.505383 0.498260 0.481981 -0.892854 0.471681 -0.806281 0.517171 0.472306 0.481449 -0.863423 0.485527 -0.870242 0.471193 0.472855 -0.922945 0.467386 0.469425 -0.876112 0.462164 0.465069 0.673501 -0.428380 -0.420079 -0.412688 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 8.9023 0.4946 0.5017 0.5180 8.8929 0.5283 8.8063 0.4828 0.5277 0.5186 8.8634 0.5145 8.8702 0.5288 0.5271 8.9229 0.5326 0.5306 8.8761 0.5378 0.5349 4.3265 9.4284 9.4201 9.4127 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 -0.9023 0.5054 0.4983 0.4820 -0.8929 0.4717 -0.8063 0.5172 0.4723 0.4814 -0.8634 0.4855 -0.8702 0.4712 0.4729 -0.9229 0.4674 0.4694 -0.8761 0.4622 0.4651 0.6735 -0.4284 -0.4201 -0.4127 1.6872 0.7724 0.7791 0.7634 1.6945 0.7623 1.8336 0.7570 0.7992 0.7828 1.7174 0.7499 1.6841 0.7638 0.7666 1.6518 0.8057 0.8001 1.6735 0.7870 0.7746 3.7075 0.9691 0.9713 0.9815 1.6872 0.7724 0.7791 0.7634 1.6945 0.7623 1.8336 0.7570 0.7992 0.7828 1.7174 0.7499 1.6841 0.7638 0.7666 1.6518 0.8057 0.8001 1.6735 0.7870 0.7746 3.7075 0.9691 0.9713 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5720 0.5196 0.5221 0.1988 0.2589 0.7311 0.7612 0.6543 0.1283 0.1150 0.2301 0.6459 0.9032 0.1427 0.7494 0.7621 0.7528 0.6607 0.6828 0.1457 0.7461 0.7602 0.8868 0.9087 0.9377 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010144744 -857.945395584847 16.32119 -14.34442 1.97676 5.86577 -5.50264 0.36313 -4.41346 4.90218 0.48872 2.06840 5.25747 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:.8449,1.8938,1.2207;1.0197,1.2549,1.9885;1.5621,1.7196,.4804;.2984,-.3503,2.9645;.2355,1.0141,-2.4068;.0069,1.6708,-3.0719;-1.1663,.9785,.0096;-.034,1.5631,.782;-.0494,.1506,-2.7748;-.8074,1.0207,-.9003;1.1238,.1349,3.0892;1.0608,.5059,3.9766;-.7584,-1.4096,-3.2439;-.2301,-2.0664,-2.7783;-1.5877,-1.3912,-2.7547;2.4199,1.348,-.656;2.6381,.4223,-.4057;1.766,1.2563,-1.3774;2.6847,-1.2246,.261;1.7577,-1.4533,.1294;2.7441,-1.0388,1.2042;-1.5548,-.3695,.3889;-.5208,-1.3062,.1479;-1.8381,-.3717,1.7656;-2.6924,-.7845,-.3188; 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 807.1844047112 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 2.032e-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:.8449,1.8938,1.2207;1.0197,1.2549,1.9885;1.5621,1.7196,.4804;.2984,-.3503,2.9645;.2355,1.0141,-2.4068;.0069,1.6708,-3.0719;-1.1663,.9785,.0096;-.034,1.5631,.782;-.0494,.1506,-2.7748;-.8074,1.0207,-.9003;1.1238,.1349,3.0892;1.0608,.5059,3.9766;-.7584,-1.4096,-3.2439;-.2301,-2.0664,-2.7783;-1.5877,-1.3912,-2.7547;2.4199,1.348,-.656;2.6381,.4223,-.4057;1.766,1.2563,-1.3774;2.6847,-1.2246,.261;1.7577,-1.4533,.1294;2.7441,-1.0388,1.2042;-1.5548,-.3695,.3889;-.5208,-1.3062,.1479;-1.8381,-.3717,1.7656;-2.6924,-.7845,-.3188; 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 1165.2412 GEPOL Surface-area 868.5399 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01814888 807.18440471 -1665.20255359 -2797.83405325 1132.63149966 -0.07813907 -1710.69906021 852.68091133 2.00625936 50.999991288665 50.999991288665 101.999982577330 -54.235766599545 -4.632386669858 -58.868153269403 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 -681.2700 -681.2510 -681.1818 -531.4825 -530.9509 -530.5703 -530.5343 -530.4227 -530.4167 -529.8990 -191.6143 -35.1891 -33.8983 -33.8555 -31.9732 -30.8280 -30.6488 -30.5831 -30.2608 -30.0991 -29.5758 -17.2747 -17.0035 -16.7875 -16.4861 -16.2227 -16.1403 -16.1328 -16.1203 -15.5967 -14.8394 -14.6997 -13.5944 -13.3311 -12.9949 -12.7533 -12.5585 -12.5439 -12.4230 -12.3349 -11.9997 -11.6953 -11.5878 -11.1632 -10.9435 -10.7691 -10.4620 -10.3670 -10.2553 -10.1879 -9.8291 2.6770 3.3978 4.4278 4.5382 5.6326 5.6855 6.0396 6.4903 6.8369 7.4494 7.6968 8.2423 8.7317 9.0480 9.1504 9.6214 9.8764 10.6728 12.8351 13.2619 14.2377 15.2572 20.7885 21.9659 22.7618 23.0022 23.3981 24.1695 24.4025 24.6868 24.7794 25.0342 25.5098 25.8112 26.0081 26.6029 26.8648 27.4495 27.6299 28.0718 28.3593 28.5976 29.4073 29.7029 30.1461 30.3056 30.7313 31.1855 31.3081 31.4519 31.9893 32.0481 32.4796 32.6538 32.9485 33.2661 33.6135 33.8027 34.2436 35.0307 35.4146 35.6901 35.9342 36.4231 36.6293 37.1246 37.3603 37.4148 37.8159 38.7305 39.4086 40.7208 41.2030 41.3923 45.1593 46.4116 46.5411 46.7724 47.0477 47.2445 47.5341 47.8443 47.8739 47.9744 48.1137 48.2642 48.3348 48.4312 48.4689 48.4911 48.6352 48.8780 49.0152 49.0619 49.3318 49.5867 49.6979 49.8665 50.8792 51.4909 51.7272 52.3944 52.9700 53.4346 54.3121 54.9244 56.2663 57.6584 62.9144 64.9721 65.0289 65.2450 66.8683 67.2807 68.4985 69.1180 69.5919 70.8338 72.4953 72.5057 72.6364 73.1454 74.0763 74.2663 74.6534 77.4859 78.9449 84.2728 87.6135 89.1264 89.2075 270.8242 686.9456 688.7071 689.7421 693.0115 694.9469 696.2692 698.5530 890.5416 891.7580 899.2022 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 -0.902656 0.505345 0.498007 0.481905 -0.893548 0.471654 -0.806700 0.517269 0.472735 0.481633 -0.863077 0.485314 -0.869719 0.471435 0.472973 -0.923512 0.467370 0.469336 -0.876698 0.462093 0.465386 0.675522 -0.427731 -0.420047 -0.414291 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 8.9027 0.4947 0.5020 0.5181 8.8935 0.5283 8.8067 0.4827 0.5273 0.5184 8.8631 0.5147 8.8697 0.5286 0.5270 8.9235 0.5326 0.5307 8.8767 0.5379 0.5346 4.3245 9.4277 9.4200 9.4143 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 -0.9027 0.5053 0.4980 0.4819 -0.8935 0.4717 -0.8067 0.5173 0.4727 0.4816 -0.8631 0.4853 -0.8697 0.4714 0.4730 -0.9235 0.4674 0.4693 -0.8767 0.4621 0.4654 0.6755 -0.4277 -0.4200 -0.4143 1.6870 0.7723 0.7794 0.7630 1.6940 0.7623 1.8332 0.7566 0.7989 0.7827 1.7174 0.7500 1.6854 0.7635 0.7665 1.6512 0.8058 0.8002 1.6731 0.7880 0.7740 3.7046 0.9704 0.9714 0.9796 1.6870 0.7723 0.7794 0.7630 1.6940 0.7623 1.8332 0.7566 0.7989 0.7827 1.7174 0.7500 1.6854 0.7635 0.7665 1.6512 0.8058 0.8002 1.6731 0.7880 0.7740 3.7046 0.9704 0.9714 0.9796 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5725 0.5202 0.5206 0.1981 0.2587 0.7323 0.7612 0.6524 0.1290 0.1152 0.2314 0.6452 0.9019 0.1442 0.7497 0.7618 0.7528 0.6602 0.6827 0.1463 0.7445 0.7605 0.8856 0.9101 0.9355 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010157508 -857.945526618552 16.27381 -14.32033 1.95348 5.85006 -5.49351 0.35655 -4.39439 4.90194 0.50754 2.04959 5.20964 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:.8391,1.8883,1.22;1.0068,1.2433,1.9845;1.5586,1.7079,.4838;.3182,-.3752,3.0044;.2352,1.0129,-2.4064;-.018,1.6686,-3.0657;-1.1655,.9894,.0037;-.0413,1.5601,.7749;-.0522,.1453,-2.7682;-.8039,1.0329,-.9063;1.1303,.1346,3.1031;1.0589,.5399,3.9766;-.7375,-1.4025,-3.2399;-.2139,-2.0529,-2.7602;-1.5783,-1.3912,-2.7689;2.4156,1.3388,-.6558;2.6241,.4079,-.4131;1.7598,1.2562,-1.3771;2.6615,-1.2361,.2384;1.7193,-1.4379,.1485;2.7664,-1.0579,1.1825;-1.5447,-.3619,.3846;-.4983,-1.2864,.1499;-1.8413,-.3649,1.7583;-2.6757,-.7917,-.3316; 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 808.2897478605 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 2.016e-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:.8391,1.8883,1.22;1.0068,1.2433,1.9845;1.5586,1.7079,.4838;.3182,-.3752,3.0044;.2352,1.0129,-2.4064;-.018,1.6686,-3.0657;-1.1655,.9894,.0037;-.0413,1.5601,.7749;-.0522,.1453,-2.7682;-.8039,1.0329,-.9063;1.1303,.1346,3.1031;1.0589,.5399,3.9766;-.7375,-1.4025,-3.2399;-.2139,-2.0529,-2.7602;-1.5783,-1.3912,-2.7689;2.4156,1.3388,-.6558;2.6241,.4079,-.4131;1.7598,1.2562,-1.3771;2.6615,-1.2361,.2384;1.7193,-1.4379,.1485;2.7664,-1.0579,1.1825;-1.5447,-.3619,.3846;-.4983,-1.2864,.1499;-1.8413,-.3649,1.7583;-2.6757,-.7917,-.3316; 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 1165.4701 GEPOL Surface-area 868.5629 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01870708 808.28974786 -1666.30845494 -2800.05555407 1133.74709913 -0.07817918 -1710.67111653 852.65240945 2.00629365 50.999952947205 50.999952947205 101.999905894411 -54.232135018542 -4.632511762014 -58.864646780556 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 -681.3152 -681.2528 -681.1757 -531.4659 -530.9471 -530.5926 -530.5391 -530.4119 -530.3976 -529.9214 -191.6432 -35.1916 -33.9122 -33.8566 -31.9529 -30.8223 -30.6561 -30.5619 -30.2387 -30.0757 -29.5844 -17.2468 -16.9859 -16.7849 -16.4696 -16.2001 -16.1436 -16.1148 -16.0897 -15.5932 -14.8431 -14.7027 -13.5975 -13.3413 -13.0114 -12.7666 -12.5646 -12.5508 -12.4180 -12.3447 -11.9930 -11.7002 -11.5938 -11.1748 -10.9574 -10.7643 -10.4553 -10.3648 -10.2462 -10.1712 -9.8469 2.6799 3.3995 4.4311 4.5371 5.6397 5.6765 6.0313 6.4938 6.8361 7.4408 7.7046 8.2654 8.7837 8.9868 9.1854 9.6338 9.8714 10.6798 12.8145 13.2174 14.1509 15.1961 20.8089 21.9602 22.7286 23.0097 23.3677 24.1835 24.3733 24.6692 24.7480 24.9990 25.4842 25.8036 25.9914 26.6104 26.8624 27.4624 27.6358 28.1021 28.4044 28.5970 29.4680 29.7801 30.2359 30.3514 30.7940 31.1677 31.3276 31.4447 31.9833 32.0661 32.4874 32.6460 32.9575 33.2506 33.6074 33.8116 34.2618 34.9935 35.4743 35.6892 35.9161 36.3557 36.6110 37.1231 37.3160 37.4539 37.8211 38.7740 39.1341 40.7866 41.1895 41.5374 45.1473 46.4024 46.5260 46.7606 47.0560 47.2407 47.5292 47.8353 47.8820 47.9634 48.1279 48.2503 48.3385 48.4461 48.4678 48.4840 48.6522 48.8749 48.9937 49.0657 49.2694 49.5786 49.7314 49.7982 50.8666 51.4910 51.7234 52.4421 52.9828 53.4447 54.3214 54.9051 56.2586 57.6565 62.8425 64.9565 65.0010 65.3145 66.8310 67.2612 68.5736 69.1054 69.6538 70.8252 72.3868 72.5093 72.6113 73.1524 74.2238 74.3277 74.6999 77.4691 79.0586 84.2252 87.5780 89.0759 89.1426 270.7681 686.9690 688.7397 689.7583 693.1764 695.0514 696.3227 698.6543 890.4852 891.7180 899.1588 -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 -0.903532 0.504915 0.497103 0.482088 -0.894773 0.471339 -0.807592 0.517779 0.473722 0.482448 -0.862611 0.484890 -0.868697 0.472084 0.473299 -0.924446 0.467100 0.469170 -0.877378 0.461725 0.465783 0.678082 -0.426633 -0.419172 -0.416695 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 8.9035 0.4951 0.5029 0.5179 8.8948 0.5287 8.8076 0.4822 0.5263 0.5176 8.8626 0.5151 8.8687 0.5279 0.5267 8.9244 0.5329 0.5308 8.8774 0.5383 0.5342 4.3219 9.4266 9.4192 9.4167 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 -0.9035 0.5049 0.4971 0.4821 -0.8948 0.4713 -0.8076 0.5178 0.4737 0.4824 -0.8626 0.4849 -0.8687 0.4721 0.4733 -0.9244 0.4671 0.4692 -0.8774 0.4617 0.4658 0.6781 -0.4266 -0.4192 -0.4167 1.6858 0.7727 0.7804 0.7617 1.6932 0.7626 1.8323 0.7554 0.7981 0.7823 1.7172 0.7502 1.6881 0.7630 0.7661 1.6500 0.8061 0.8004 1.6730 0.7901 0.7728 3.7009 0.9729 0.9724 0.9765 1.6858 0.7727 0.7804 0.7617 1.6932 0.7626 1.8323 0.7554 0.7981 0.7823 1.7172 0.7502 1.6881 0.7630 0.7661 1.6500 0.8061 0.8004 1.6730 0.7901 0.7728 3.7009 0.9729 0.9724 0.9765 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5738 0.5213 0.5159 0.1971 0.2585 0.7348 0.7614 0.6481 0.1310 0.1155 0.2351 0.6427 0.8992 0.1476 0.7502 0.7609 0.7525 0.6588 0.6826 0.1482 0.7408 0.7613 0.8821 0.9144 0.9321 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010191702 -857.945736559240 16.16161 -14.26720 1.89440 5.79635 -5.46118 0.33517 -4.31656 4.86559 0.54903 2.00063 5.08521 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:.8353,1.882,1.2214;1.0022,1.23,1.9794;1.5535,1.7048,.4837;.3401,-.396,3.0366;.2288,1.0147,-2.4052;-.0394,1.6681,-3.0607;-1.1647,.9984,-.0004;-.0481,1.5591,.7707;-.0564,.1435,-2.7639;-.8007,1.043,-.9103;1.1395,.1378,3.118;1.057,.5695,3.9786;-.7187,-1.3986,-3.2355;-.1996,-2.0417,-2.7407;-1.5704,-1.3931,-2.7833;2.4107,1.329,-.6562;2.6127,.3952,-.4165;1.7539,1.2518,-1.3776;2.6409,-1.2454,.2256;1.6916,-1.4242,.1579;2.7718,-1.0762,1.168;-1.5359,-.356,.3787;-.4799,-1.2712,.1488;-1.8417,-.3619,1.7492;-2.6593,-.7953,-.3462; 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 809.3979529587 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 2.006e-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 0.010 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:.8353,1.882,1.2214;1.0022,1.23,1.9794;1.5535,1.7048,.4837;.3401,-.396,3.0366;.2288,1.0147,-2.4052;-.0394,1.6681,-3.0607;-1.1647,.9984,-.0004;-.0481,1.5591,.7707;-.0564,.1435,-2.7639;-.8007,1.043,-.9103;1.1395,.1378,3.118;1.057,.5695,3.9786;-.7187,-1.3986,-3.2355;-.1996,-2.0417,-2.7407;-1.5704,-1.3931,-2.7833;2.4107,1.329,-.6562;2.6127,.3952,-.4165;1.7539,1.2518,-1.3776;2.6409,-1.2454,.2256;1.6916,-1.4242,.1579;2.7718,-1.0762,1.168;-1.5359,-.356,.3787;-.4799,-1.2712,.1488;-1.8417,-.3619,1.7492;-2.6593,-.7953,-.3462; 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 1165.2576 GEPOL Surface-area 868.2041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01913288 809.39795296 -1667.41708584 -2802.27853696 1134.86145112 -0.07808585 -1710.66695853 852.64782565 2.00629956 50.999939921371 50.999939921371 101.999879842741 -54.231454337785 -4.632845850712 -58.864300188497 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 -681.3374 -681.2575 -681.1789 -531.4548 -530.9493 -530.6087 -530.5368 -530.4068 -530.3867 -529.9343 -191.6587 -35.2005 -33.9295 -33.8587 -31.9348 -30.8096 -30.6653 -30.5608 -30.2301 -30.0655 -29.5912 -17.2414 -16.9732 -16.7824 -16.4546 -16.1884 -16.1529 -16.1149 -16.0867 -15.5946 -14.8507 -14.7087 -13.5986 -13.3440 -13.0250 -12.7753 -12.5677 -12.5568 -12.4175 -12.3530 -11.9912 -11.7046 -11.5983 -11.1834 -10.9696 -10.7607 -10.4511 -10.3631 -10.2411 -10.1610 -9.8577 2.6857 3.4001 4.4368 4.5479 5.6500 5.6737 6.0274 6.5268 6.8354 7.4353 7.7110 8.2884 8.8289 8.9365 9.2146 9.6539 9.8739 10.6821 12.8040 13.1904 14.0987 15.1675 20.8357 21.9637 22.7020 23.0184 23.3416 24.1777 24.3791 24.6532 24.7237 24.9742 25.4844 25.7991 25.9713 26.6023 26.8530 27.4727 27.6431 28.1151 28.4152 28.5974 29.5072 29.8234 30.2833 30.4165 30.8423 31.1520 31.3457 31.4371 31.9814 32.0837 32.4868 32.6687 32.9707 33.2435 33.6144 33.8311 34.2781 34.9708 35.5160 35.7068 35.9078 36.3498 36.6027 37.1167 37.2730 37.4905 37.8051 38.8047 38.8930 40.8063 41.1885 41.6394 45.1541 46.3948 46.5374 46.7507 47.0653 47.2458 47.5298 47.8418 47.8830 47.9619 48.1282 48.2441 48.3387 48.4300 48.4713 48.4945 48.6577 48.8685 48.9594 49.0772 49.2456 49.5768 49.7724 49.7948 50.8624 51.4877 51.7344 52.4690 52.9937 53.4639 54.3465 54.9082 56.2609 57.6782 62.8103 64.9389 64.9530 65.4790 66.8303 67.2710 68.6457 69.1530 69.7100 70.8188 72.3942 72.5052 72.5945 73.1606 74.3190 74.4091 74.7767 77.4711 79.1117 84.2078 87.5737 89.0522 89.1318 270.7611 686.9908 688.7548 689.7959 693.3007 695.1212 696.3800 698.7009 890.4661 891.7002 899.1453 -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 -0.904470 0.504783 0.496629 0.482302 -0.895621 0.471235 -0.808198 0.518195 0.474465 0.483374 -0.862419 0.484718 -0.867937 0.472536 0.473481 -0.925257 0.466945 0.468970 -0.878494 0.461810 0.466024 0.678240 -0.425937 -0.417882 -0.417494 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 8.9045 0.4952 0.5034 0.5177 8.8956 0.5288 8.8082 0.4818 0.5255 0.5166 8.8624 0.5153 8.8679 0.5275 0.5265 8.9253 0.5331 0.5310 8.8785 0.5382 0.5340 4.3218 9.4259 9.4179 9.4175 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 -0.9045 0.5048 0.4966 0.4823 -0.8956 0.4712 -0.8082 0.5182 0.4745 0.4834 -0.8624 0.4847 -0.8679 0.4725 0.4735 -0.9253 0.4669 0.4690 -0.8785 0.4618 0.4660 0.6782 -0.4259 -0.4179 -0.4175 1.6845 0.7728 0.7811 0.7606 1.6929 0.7627 1.8318 0.7543 0.7974 0.7816 1.7168 0.7503 1.6901 0.7626 0.7660 1.6489 0.8064 0.8005 1.6723 0.7916 0.7721 3.7004 0.9745 0.9739 0.9754 1.6845 0.7728 0.7811 0.7606 1.6929 0.7627 1.8318 0.7543 0.7974 0.7816 1.7168 0.7503 1.6901 0.7626 0.7660 1.6489 0.8064 0.8005 1.6723 0.7916 0.7721 3.7004 0.9745 0.9739 0.9754 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5746 0.5225 0.5119 0.1961 0.2579 0.7368 0.7614 0.6450 0.1329 0.1154 0.2381 0.6402 0.8977 0.1499 0.7503 0.7603 0.7523 0.6577 0.6828 0.1496 0.7374 0.7619 0.8789 0.9187 0.9309 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010222598 -857.945834975905 16.05872 -14.21743 1.84130 5.75530 -5.43554 0.31977 -4.24256 4.81048 0.56792 1.95324 4.96474 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:.8349,1.8779,1.2224;.9977,1.231,1.9842;1.5535,1.6944,.4873;.3566,-.4005,3.0481;.2177,1.0181,-2.4036;-.0508,1.6693,-3.0593;-1.1633,1.0037,-.0022;-.0509,1.5578,.769;-.0616,.1448,-2.7632;-.7992,1.0494,-.9126;1.1492,.1433,3.1263;1.059,.5803,3.9813;-.7071,-1.3995,-3.2327;-.1895,-2.0362,-2.7276;-1.5635,-1.3962,-2.7904;2.4064,1.3228,-.6586;2.6058,.3886,-.4175;1.7476,1.2471,-1.3782;2.6258,-1.2492,.2249;1.6785,-1.418,.155;2.7567,-1.0864,1.1649;-1.5289,-.353,.3733;-.468,-1.2634,.1437;-1.8366,-.3635,1.7418;-2.6468,-.7951,-.3564; 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 810.4202423887 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 1.999e-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 0.010 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:.8349,1.8779,1.2224;.9977,1.231,1.9842;1.5535,1.6944,.4873;.3566,-.4005,3.0481;.2177,1.0181,-2.4036;-.0508,1.6693,-3.0593;-1.1633,1.0037,-.0022;-.0509,1.5578,.769;-.0616,.1448,-2.7632;-.7992,1.0494,-.9126;1.1492,.1433,3.1263;1.059,.5803,3.9813;-.7071,-1.3995,-3.2327;-.1895,-2.0362,-2.7276;-1.5635,-1.3962,-2.7904;2.4064,1.3228,-.6586;2.6058,.3886,-.4175;1.7476,1.2471,-1.3782;2.6258,-1.2492,.2249;1.6785,-1.418,.155;2.7567,-1.0864,1.1649;-1.5289,-.353,.3733;-.468,-1.2634,.1437;-1.8366,-.3635,1.7418;-2.6468,-.7951,-.3564; 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 1770 GEPOL Volume 1164.1235 GEPOL Surface-area 866.9804 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01945402 810.42024239 -1668.43969640 -2804.29263911 1135.85294271 -0.07788672 -1710.68866649 852.66921247 2.00627470 50.999939241715 50.999939241715 101.999878483431 -54.234615451660 -4.633399927700 -58.868015379360 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 -681.3470 -681.2583 -681.1816 -531.4396 -530.9358 -530.6116 -530.4984 -530.4002 -530.3810 -529.9375 -191.6557 -35.2121 -33.9379 -33.8687 -31.9241 -30.8196 -30.6751 -30.5834 -30.2380 -30.0722 -29.5949 -17.2454 -16.9707 -16.7818 -16.4616 -16.1929 -16.1646 -16.1425 -16.0986 -15.6033 -14.8589 -14.7159 -13.5975 -13.3465 -13.0328 -12.7808 -12.5698 -12.5592 -12.4171 -12.3587 -11.9948 -11.7065 -11.6002 -11.1881 -10.9770 -10.7594 -10.4503 -10.3631 -10.2393 -10.1595 -9.8611 2.7010 3.4090 4.4527 4.5763 5.6669 5.6890 6.0394 6.5869 6.8451 7.4381 7.7220 8.3091 8.8546 8.9365 9.2251 9.6781 9.8894 10.6867 12.8049 13.1835 14.1003 15.1757 20.8520 21.9529 22.6960 23.0238 23.3369 24.1914 24.4030 24.6587 24.7101 24.9710 25.5188 25.8039 25.9697 26.6030 26.8677 27.4815 27.6465 28.1370 28.4346 28.5987 29.5147 29.8333 30.2854 30.4699 30.8655 31.1674 31.3549 31.4359 32.0014 32.0929 32.5129 32.6956 32.9873 33.2425 33.6283 33.8584 34.2839 34.9631 35.5511 35.7133 35.9280 36.3772 36.6072 37.1218 37.2621 37.5132 37.8137 38.8056 38.8309 40.8175 41.2001 41.6811 45.1630 46.4177 46.5567 46.7554 47.0702 47.2526 47.5271 47.8315 47.8779 47.9599 48.1274 48.2426 48.3320 48.4230 48.4685 48.4950 48.6565 48.8668 48.9544 49.0826 49.2626 49.5967 49.8029 49.8471 50.8655 51.4898 51.7518 52.4995 52.9998 53.4809 54.3473 54.9353 56.2728 57.6938 62.8156 64.9479 64.9855 65.6927 66.8631 67.3059 68.7001 69.2331 69.7656 70.8379 72.5194 72.5791 72.6248 73.2346 74.3685 74.4542 74.8128 77.5134 79.1539 84.2221 87.5983 89.0764 89.1533 270.7951 687.0175 688.7894 689.8912 693.3451 695.1459 696.4386 698.7443 890.4771 891.7205 899.1646 -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 -0.905070 0.504635 0.496199 0.482212 -0.895600 0.471276 -0.808762 0.518446 0.474770 0.484277 -0.861914 0.484459 -0.867614 0.472652 0.473490 -0.925421 0.467023 0.468733 -0.879065 0.461796 0.465748 0.676894 -0.426006 -0.416533 -0.416625 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 8.9051 0.4954 0.5038 0.5178 8.8956 0.5287 8.8088 0.4816 0.5252 0.5157 8.8619 0.5155 8.8676 0.5273 0.5265 8.9254 0.5330 0.5313 8.8791 0.5382 0.5343 4.3231 9.4260 9.4165 9.4166 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 -0.9051 0.5046 0.4962 0.4822 -0.8956 0.4713 -0.8088 0.5184 0.4748 0.4843 -0.8619 0.4845 -0.8676 0.4727 0.4735 -0.9254 0.4670 0.4687 -0.8791 0.4618 0.4657 0.6769 -0.4260 -0.4165 -0.4166 1.6833 0.7731 0.7815 0.7603 1.6935 0.7627 1.8313 0.7536 0.7971 0.7809 1.7173 0.7504 1.6908 0.7627 0.7660 1.6485 0.8063 0.8007 1.6718 0.7925 0.7723 3.7019 0.9748 0.9755 0.9764 1.6833 0.7731 0.7815 0.7603 1.6935 0.7627 1.8313 0.7536 0.7971 0.7809 1.7173 0.7504 1.6908 0.7627 0.7660 1.6485 0.8063 0.8007 1.6718 0.7925 0.7723 3.7019 0.9748 0.9755 0.9764 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5751 0.5232 0.5092 0.1959 0.2576 0.7378 0.7613 0.6439 0.1345 0.1152 0.2403 0.6380 0.8970 0.1508 0.7505 0.7600 0.7523 0.6573 0.6832 0.1500 0.7357 0.7624 0.8765 0.9216 0.9319 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010248358 -857.945919377746 15.97570 -14.17244 1.80325 5.73262 -5.42429 0.30834 -4.18330 4.75917 0.57587 1.91792 4.87496 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:.8346,1.8712,1.2254;1.0008,1.2286,1.9881;1.5502,1.689,.4885;.3839,-.4058,3.0629;.1991,1.0257,-2.4002;-.0718,1.6737,-3.0561;-1.1602,1.0114,-.0037;-.0548,1.5523,.7701;-.0689,.1489,-2.7613;-.7966,1.0605,-.9154;1.1658,.1527,3.1414;1.0573,.602,3.9864;-.6855,-1.403,-3.2285;-.1709,-2.0286,-2.706;-1.5508,-1.4048,-2.8048;2.4009,1.3115,-.661;2.5921,.3752,-.4201;1.7391,1.2438,-1.3785;2.5904,-1.2621,.2183;1.6357,-1.3978,.168;2.7503,-1.1094,1.1555;-1.5171,-.3497,.3636;-.4483,-1.2521,.1321;-1.8267,-.3709,1.7292;-2.6257,-.7949,-.3743; 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 812.0648381741 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 1.977e-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 0.009 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:.8346,1.8712,1.2254;1.0008,1.2286,1.9881;1.5502,1.689,.4885;.3839,-.4058,3.0629;.1991,1.0257,-2.4002;-.0718,1.6737,-3.0561;-1.1602,1.0114,-.0037;-.0548,1.5523,.7701;-.0689,.1489,-2.7613;-.7966,1.0605,-.9154;1.1658,.1527,3.1414;1.0573,.602,3.9864;-.6855,-1.403,-3.2285;-.1709,-2.0286,-2.706;-1.5508,-1.4048,-2.8048;2.4009,1.3115,-.661;2.5921,.3752,-.4201;1.7391,1.2438,-1.3785;2.5904,-1.2621,.2183;1.6357,-1.3978,.168;2.7503,-1.1094,1.1555;-1.5171,-.3497,.3636;-.4483,-1.2521,.1321;-1.8267,-.3709,1.7292;-2.6257,-.7949,-.3743; 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 1162.6139 GEPOL Surface-area 864.9056 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02007113 812.06483817 -1670.08490930 -2807.56131635 1137.47640705 -0.07753126 -1710.70559610 852.68552497 2.00625617 50.999962739802 50.999962739802 101.999925479604 -54.236589937303 -4.634039732326 -58.870629669629 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 -681.3677 -681.2680 -681.1958 -531.4210 -530.9294 -530.6165 -530.4959 -530.4017 -530.3735 -529.9446 -191.6596 -35.2395 -33.9590 -33.8950 -31.9091 -30.8261 -30.6823 -30.5727 -30.2402 -30.0687 -29.6000 -17.2570 -16.9715 -16.7820 -16.4684 -16.2014 -16.1803 -16.1621 -16.0943 -15.6091 -14.8782 -14.7340 -13.5960 -13.3466 -13.0454 -12.7830 -12.5849 -12.5627 -12.4068 -12.3714 -12.0009 -11.7143 -11.6083 -11.2032 -10.9930 -10.7579 -10.4464 -10.3597 -10.2353 -10.1559 -9.8695 2.7126 3.4176 4.4650 4.6035 5.6790 5.7027 6.0380 6.6549 6.8481 7.4320 7.7352 8.3394 8.8794 8.9477 9.2226 9.7073 9.9052 10.7176 12.8007 13.1658 14.1124 15.1863 20.8783 21.9451 22.6789 23.0221 23.3363 24.1925 24.4284 24.6403 24.6834 24.9606 25.5182 25.8157 25.9571 26.5984 26.8500 27.4962 27.6459 28.1333 28.4512 28.5950 29.5179 29.8450 30.2783 30.5643 30.9002 31.1907 31.3620 31.4463 31.9980 32.0973 32.5343 32.7217 33.0171 33.2181 33.6407 33.8925 34.2952 34.9475 35.5918 35.7181 35.9416 36.3940 36.6096 37.1219 37.2383 37.5343 37.8104 38.6818 38.8580 40.8166 41.2104 41.7642 45.1652 46.4478 46.5807 46.7657 47.0763 47.2737 47.5335 47.8323 47.8942 47.9665 48.1220 48.2470 48.3304 48.4143 48.4626 48.5226 48.6531 48.8631 48.9315 49.0833 49.2911 49.6271 49.8549 49.9377 50.8761 51.4978 51.7882 52.5663 53.0026 53.5043 54.3636 54.9689 56.2865 57.7122 62.8048 64.9525 64.9857 66.0151 66.9024 67.3627 68.7318 69.3550 69.8017 70.8695 72.5348 72.6215 72.6660 73.3027 74.3944 74.5532 74.8397 77.5431 79.2115 84.2417 87.6442 89.1170 89.1901 270.8467 687.0507 688.8249 690.0138 693.3893 695.1601 696.5215 698.7970 890.4881 891.7536 899.1978 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 -0.905996 0.504334 0.495705 0.482126 -0.895569 0.471528 -0.809787 0.519028 0.475171 0.485779 -0.861778 0.484304 -0.867300 0.472759 0.473449 -0.925447 0.466799 0.468389 -0.882278 0.462448 0.465829 0.675277 -0.425884 -0.414363 -0.414523 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 8.9060 0.4957 0.5043 0.5179 8.8956 0.5285 8.8098 0.4810 0.5248 0.5142 8.8618 0.5157 8.8673 0.5272 0.5266 8.9254 0.5332 0.5316 8.8823 0.5376 0.5342 4.3247 9.4259 9.4144 9.4145 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 -0.9060 0.5043 0.4957 0.4821 -0.8956 0.4715 -0.8098 0.5190 0.4752 0.4858 -0.8618 0.4843 -0.8673 0.4728 0.4734 -0.9254 0.4668 0.4684 -0.8823 0.4624 0.4658 0.6753 -0.4259 -0.4144 -0.4145 1.6817 0.7737 0.7822 0.7598 1.6943 0.7625 1.8304 0.7523 0.7967 0.7796 1.7172 0.7505 1.6916 0.7628 0.7660 1.6483 0.8067 0.8009 1.6684 0.7942 0.7720 3.7034 0.9760 0.9781 0.9790 1.6817 0.7737 0.7822 0.7598 1.6943 0.7625 1.8304 0.7523 0.7967 0.7796 1.7172 0.7505 1.6916 0.7628 0.7660 1.6483 0.8067 0.8009 1.6684 0.7942 0.7720 3.7034 0.9760 0.9781 0.9790 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5757 0.5248 0.5047 0.1956 0.2566 0.7391 0.7609 0.6427 0.1369 0.1143 0.2434 0.6344 0.8960 0.1516 0.7506 0.7596 0.7524 0.6569 0.6841 0.1507 0.7300 0.7629 0.8703 0.9260 0.9347 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010292853 -857.945993449023 15.84050 -14.09679 1.74371 5.73039 -5.40686 0.32353 -4.07134 4.66643 0.59509 1.87065 4.75482 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:.8379,1.8732,1.2253;1.0078,1.2322,1.989;1.5523,1.6926,.4874;.3832,-.3993,3.0533;.1967,1.0293,-2.3994;-.0726,1.6777,-3.057;-1.1582,1.0084,-.0001;-.0513,1.553,.7715;-.0688,.1529,-2.7612;-.7965,1.0593,-.9126;1.1671,.155,3.1405;1.0558,.5991,3.9879;-.6857,-1.4058,-3.2297;-.17,-2.032,-2.7109;-1.5491,-1.4093,-2.8035;2.403,1.3115,-.662;2.5918,.3748,-.4218;1.7412,1.247,-1.3793;2.585,-1.2639,.2229;1.6303,-1.3969,.1717;2.745,-1.1086,1.1595;-1.5182,-.353,.3635;-.4518,-1.2578,.1278;-1.8243,-.3783,1.7301;-2.6276,-.7935,-.3732; 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 811.9041415590 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 1.979e-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 0.022 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:.8379,1.8732,1.2253;1.0078,1.2322,1.989;1.5523,1.6926,.4874;.3832,-.3993,3.0533;.1967,1.0293,-2.3994;-.0726,1.6777,-3.057;-1.1582,1.0084,-.0001;-.0513,1.553,.7715;-.0688,.1529,-2.7612;-.7965,1.0593,-.9126;1.1671,.155,3.1405;1.0558,.5991,3.9879;-.6857,-1.4058,-3.2297;-.17,-2.032,-2.7109;-1.5491,-1.4093,-2.8035;2.403,1.3115,-.662;2.5918,.3748,-.4218;1.7412,1.247,-1.3793;2.585,-1.2639,.2229;1.6303,-1.3969,.1717;2.745,-1.1086,1.1595;-1.5182,-.353,.3635;-.4518,-1.2578,.1278;-1.8243,-.3783,1.7301;-2.6276,-.7935,-.3732; 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 1769 GEPOL Volume 1162.5149 GEPOL Surface-area 864.9485 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02006259 811.90414156 -1669.92420415 -2807.23822977 1137.31402562 -0.07745977 -1710.71187671 852.69181412 2.00624874 50.999963110951 50.999963110951 101.999926221902 -54.237154734368 -4.633972684532 -58.871127418900 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 -681.3723 -681.2663 -681.2051 -531.4229 -530.9334 -530.6104 -530.4943 -530.4144 -530.3755 -529.9422 -191.6572 -35.2436 -33.9561 -33.9041 -31.9112 -30.8276 -30.6831 -30.5710 -30.2457 -30.0724 -29.5972 -17.2621 -16.9743 -16.7802 -16.4712 -16.2051 -16.1817 -16.1646 -16.0984 -15.6109 -14.8817 -14.7359 -13.5952 -13.3448 -13.0448 -12.7810 -12.5869 -12.5637 -12.4065 -12.3727 -12.0026 -11.7165 -11.6082 -11.2048 -10.9930 -10.7594 -10.4473 -10.3609 -10.2373 -10.1587 -9.8672 2.7108 3.4172 4.4632 4.6073 5.6731 5.7060 6.0377 6.6594 6.8454 7.4289 7.7301 8.3347 8.8792 8.9537 9.2020 9.7082 9.8972 10.7195 12.8067 13.1663 14.1393 15.1946 20.8792 21.9474 22.6878 23.0115 23.3467 24.1937 24.4304 24.6424 24.6821 24.9667 25.5244 25.8242 25.9519 26.6078 26.8454 27.5016 27.6403 28.1340 28.4422 28.5910 29.4987 29.8340 30.2652 30.5635 30.8888 31.1931 31.3540 31.4567 31.9864 32.0902 32.5365 32.7091 33.0175 33.2067 33.6334 33.8823 34.2919 34.9525 35.5835 35.7126 35.9472 36.4001 36.6125 37.1274 37.2554 37.5170 37.8069 38.7299 38.8474 40.8200 41.2053 41.7707 45.1593 46.4581 46.5876 46.7739 47.0755 47.2784 47.5358 47.8321 47.8964 47.9690 48.1183 48.2488 48.3322 48.4159 48.4621 48.5230 48.6481 48.8600 48.9306 49.0765 49.3096 49.6343 49.8637 49.9348 50.8801 51.5019 51.7924 52.5792 52.9884 53.4894 54.3637 54.9644 56.2825 57.7067 62.8115 64.9727 64.9846 66.0412 66.8979 67.3714 68.6811 69.3498 69.7632 70.8556 72.5469 72.6383 72.6630 73.3000 74.3627 74.5211 74.7914 77.5288 79.2027 84.2541 87.6488 89.1334 89.2015 270.8569 687.0472 688.8258 690.0198 693.3383 695.1189 696.5080 698.7741 890.4862 891.7613 899.1973 -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 -0.905798 0.504392 0.495820 0.482125 -0.895231 0.471781 -0.809788 0.518916 0.474995 0.485760 -0.861884 0.484393 -0.867618 0.472496 0.473372 -0.925068 0.466682 0.468372 -0.882797 0.462411 0.465744 0.675266 -0.426389 -0.414527 -0.413426 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 8.9058 0.4956 0.5042 0.5179 8.8952 0.5282 8.8098 0.4811 0.5250 0.5142 8.8619 0.5156 8.8676 0.5275 0.5266 8.9251 0.5333 0.5316 8.8828 0.5376 0.5343 4.3247 9.4264 9.4145 9.4134 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 -0.9058 0.5044 0.4958 0.4821 -0.8952 0.4718 -0.8098 0.5189 0.4750 0.4858 -0.8619 0.4844 -0.8676 0.4725 0.4734 -0.9251 0.4667 0.4684 -0.8828 0.4624 0.4657 0.6753 -0.4264 -0.4145 -0.4134 1.6820 0.7736 0.7821 0.7600 1.6947 0.7623 1.8304 0.7526 0.7969 0.7796 1.7171 0.7504 1.6908 0.7630 0.7660 1.6486 0.8068 0.8008 1.6675 0.7944 0.7722 3.7032 0.9753 0.9779 0.9804 1.6820 0.7736 0.7821 0.7600 1.6947 0.7623 1.8304 0.7526 0.7969 0.7796 1.7171 0.7504 1.6908 0.7630 0.7660 1.6486 0.8068 0.8008 1.6675 0.7944 0.7722 3.7032 0.9753 0.9779 0.9804 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5754 0.5252 0.5052 0.1958 0.2562 0.7387 0.7608 0.6439 0.1369 0.1139 0.2431 0.6344 0.8963 0.1505 0.7505 0.7599 0.7526 0.6575 0.6845 0.1502 0.7296 0.7630 0.8691 0.9254 0.9363 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010289081 -857.946029466149 15.84978 -14.10450 1.74528 5.76910 -5.42251 0.34658 -4.07404 4.66181 0.58776 1.87392 4.76314 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:.8481,1.876,1.2239;1.0233,1.2447,1.9955;1.5606,1.6899,.4883;.4041,-.3941,3.0411;.1787,1.046,-2.3957;-.0936,1.6933,-3.0563;-1.1502,1.0044,.0105;-.0422,1.5528,.7722;-.0732,.1679,-2.7589;-.794,1.0633,-.9052;1.1816,.1692,3.1473;1.0488,.6121,3.9944;-.6672,-1.4154,-3.2324;-.1535,-2.0325,-2.7026;-1.5379,-1.4278,-2.8209;2.4068,1.3044,-.669;2.5825,.3657,-.43;1.7425,1.2523,-1.384;2.5415,-1.2781,.2289;1.58,-1.3781,.1937;2.726,-1.1252,1.1625;-1.5128,-.3607,.359;-.4451,-1.2653,.1128;-1.8143,-.4036,1.7263;-2.6175,-.7937,-.3818; 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 812.3160924896 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 1.972e-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 0.010 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:.8481,1.876,1.2239;1.0233,1.2447,1.9955;1.5606,1.6899,.4883;.4041,-.3941,3.0411;.1787,1.046,-2.3957;-.0936,1.6933,-3.0563;-1.1502,1.0044,.0105;-.0422,1.5528,.7722;-.0732,.1679,-2.7589;-.794,1.0633,-.9052;1.1816,.1692,3.1473;1.0488,.6121,3.9944;-.6672,-1.4154,-3.2324;-.1535,-2.0325,-2.7026;-1.5379,-1.4278,-2.8209;2.4068,1.3044,-.669;2.5825,.3657,-.43;1.7425,1.2523,-1.384;2.5415,-1.2781,.2289;1.58,-1.3781,.1937;2.726,-1.1252,1.1625;-1.5128,-.3607,.359;-.4451,-1.2653,.1128;-1.8143,-.4036,1.7263;-2.6175,-.7937,-.3818; 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 1776 GEPOL Volume 1161.7860 GEPOL Surface-area 864.0906 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02035514 812.31609249 -1670.33644763 -2808.04936661 1137.71291899 -0.07727485 -1710.69618847 852.67583333 2.00626794 50.999993549676 50.999993549676 101.999987099352 -54.235069652336 -4.633812691316 -58.868882343652 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 -681.3799 -681.2730 -681.2276 -531.4249 -530.9530 -530.5913 -530.4717 -530.4364 -530.3795 -529.9511 -191.6705 -35.2628 -33.9614 -33.9341 -31.9104 -30.8106 -30.6657 -30.5356 -30.2458 -30.0719 -29.5968 -17.2768 -16.9828 -16.7778 -16.4627 -16.2073 -16.1812 -16.1590 -16.0955 -15.6045 -14.8957 -14.7473 -13.5884 -13.3370 -13.0490 -12.7671 -12.5990 -12.5627 -12.3955 -12.3719 -12.0101 -11.7222 -11.6131 -11.2172 -11.0041 -10.7593 -10.4417 -10.3539 -10.2355 -10.1589 -9.8738 2.7043 3.4081 4.4538 4.6282 5.6480 5.7172 6.0264 6.7192 6.8280 7.4047 7.7151 8.3300 8.8789 8.9496 9.1417 9.7332 9.8709 10.7323 12.8087 13.1319 14.1847 15.1862 20.8953 21.9369 22.6949 22.9861 23.3743 24.2065 24.4485 24.6290 24.6665 24.9759 25.5320 25.8417 25.9265 26.6064 26.7925 27.5186 27.6289 28.1341 28.4353 28.5808 29.4609 29.8148 30.2283 30.6087 30.8969 31.2038 31.3315 31.5252 31.9560 32.0856 32.5543 32.6926 33.0494 33.1553 33.6208 33.8761 34.2969 34.9497 35.5679 35.6992 35.9694 36.4102 36.6127 37.1427 37.2527 37.4771 37.7823 38.7141 38.8290 40.8376 41.1816 41.7826 45.1116 46.4777 46.6140 46.7777 47.0718 47.3017 47.5544 47.8342 47.9222 47.9896 48.1140 48.2468 48.3449 48.4154 48.4601 48.5528 48.6394 48.8582 48.9241 49.0661 49.3378 49.6708 49.8682 49.9979 50.8738 51.5166 51.8242 52.6902 52.9512 53.4517 54.3663 54.9786 56.2609 57.6812 62.7792 64.8846 65.0085 66.3898 66.8738 67.4046 68.5416 69.3403 69.6814 70.7954 72.5014 72.6348 72.6789 73.3320 74.2489 74.4349 74.7188 77.4667 79.2515 84.2741 87.6429 89.1454 89.2304 270.8637 687.0492 688.8300 690.1588 693.2309 695.0132 696.5180 698.7608 890.4652 891.7682 899.1821 -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 -0.905469 0.504280 0.495670 0.482341 -0.893907 0.472398 -0.810512 0.518877 0.474429 0.486540 -0.862097 0.484688 -0.867973 0.471846 0.472883 -0.923836 0.466172 0.468060 -0.886560 0.462692 0.465118 0.675985 -0.427538 -0.414253 -0.409832 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 8.9055 0.4957 0.5043 0.5177 8.8939 0.5276 8.8105 0.4811 0.5256 0.5135 8.8621 0.5153 8.8680 0.5282 0.5271 8.9238 0.5338 0.5319 8.8866 0.5373 0.5349 4.3240 9.4275 9.4143 9.4098 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 -0.9055 0.5043 0.4957 0.4823 -0.8939 0.4724 -0.8105 0.5189 0.4744 0.4865 -0.8621 0.4847 -0.8680 0.4718 0.4729 -0.9238 0.4662 0.4681 -0.8866 0.4627 0.4651 0.6760 -0.4275 -0.4143 -0.4098 1.6822 0.7738 0.7825 0.7598 1.6964 0.7618 1.8298 0.7525 0.7974 0.7787 1.7171 0.7502 1.6892 0.7638 0.7662 1.6496 0.8073 0.8009 1.6624 0.7964 0.7727 3.7012 0.9748 0.9783 0.9851 1.6822 0.7738 0.7825 0.7598 1.6964 0.7618 1.8298 0.7525 0.7974 0.7787 1.7171 0.7502 1.6892 0.7638 0.7662 1.6496 0.8073 0.8009 1.6624 0.7964 0.7727 3.7012 0.9748 0.9783 0.9851 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5748 0.5275 0.5042 0.1967 0.2542 0.7384 0.7603 0.6469 0.1378 0.1124 0.2438 0.6326 0.8964 0.1479 0.7502 0.7603 0.7536 0.6593 0.6862 0.1488 0.7239 0.7637 0.8608 0.9261 0.9417 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010307050 -857.946096832667 15.77484 -14.07626 1.69858 5.87944 -5.46198 0.41746 -4.01557 4.61005 0.59448 1.84739 4.69569 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:.8459,1.876,1.2238;1.0223,1.2411,1.992;1.5583,1.6936,.4865;.3964,-.3923,3.0438;.1833,1.0419,-2.3968;-.0878,1.6895,-3.0558;-1.1518,1.004,.0087;-.0434,1.549,.7744;-.072,.1647,-2.7607;-.7956,1.0611,-.9063;1.1771,.1656,3.1442;1.0525,.6075,3.992;-.6706,-1.4129,-3.234;-.156,-2.0296,-2.7023;-1.5408,-1.4224,-2.8206;2.407,1.3062,-.6682;2.585,.3683,-.4279;1.7436,1.2498,-1.3839;2.5511,-1.2738,.2281;1.5924,-1.3838,.1874;2.7261,-1.1194,1.1623;-1.5141,-.3598,.3622;-.4467,-1.265,.1195;-1.8182,-.3967,1.7293;-2.6209,-.7951,-.3779; 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 812.1133353699 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 1.968e-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 0.025 sec Total time needed 0.037 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:.8459,1.876,1.2238;1.0223,1.2411,1.992;1.5583,1.6936,.4865;.3964,-.3923,3.0438;.1833,1.0419,-2.3968;-.0878,1.6895,-3.0558;-1.1518,1.004,.0087;-.0434,1.549,.7744;-.072,.1647,-2.7607;-.7956,1.0611,-.9063;1.1771,.1656,3.1442;1.0525,.6075,3.992;-.6706,-1.4129,-3.234;-.156,-2.0296,-2.7023;-1.5408,-1.4224,-2.8206;2.407,1.3062,-.6682;2.585,.3683,-.4279;1.7436,1.2498,-1.3839;2.5511,-1.2738,.2281;1.5924,-1.3838,.1874;2.7261,-1.1194,1.1623;-1.5141,-.3598,.3622;-.4467,-1.265,.1195;-1.8182,-.3967,1.7293;-2.6209,-.7951,-.3779; 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 1162.0343 GEPOL Surface-area 864.5321 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02028581 812.11333537 -1670.13362118 -2807.63319504 1137.49957385 -0.07736224 -1710.70098592 852.68070010 2.00626212 50.999989263385 50.999989263385 101.999978526771 -54.235763818750 -4.633808815466 -58.869572634216 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 -681.3867 -681.2726 -681.2190 -531.4304 -530.9425 -530.5940 -530.4720 -530.4286 -530.3778 -529.9498 -191.6715 -35.2543 -33.9611 -33.9231 -31.9172 -30.8218 -30.6643 -30.5506 -30.2461 -30.0755 -29.6005 -17.2703 -16.9832 -16.7838 -16.4691 -16.2062 -16.1816 -16.1532 -16.0955 -15.6064 -14.8903 -14.7434 -13.5919 -13.3421 -13.0493 -12.7690 -12.5958 -12.5665 -12.3990 -12.3734 -12.0107 -11.7221 -11.6140 -11.2157 -11.0022 -10.7609 -10.4419 -10.3541 -10.2364 -10.1596 -9.8753 2.7065 3.4097 4.4571 4.6284 5.6568 5.7141 6.0313 6.7091 6.8325 7.4097 7.7187 8.3326 8.8780 8.9464 9.1568 9.7204 9.8691 10.7386 12.8025 13.1384 14.1619 15.1764 20.8876 21.9395 22.6900 22.9935 23.3700 24.2027 24.4444 24.6339 24.6706 24.9718 25.5379 25.8348 25.9362 26.6040 26.8144 27.5139 27.6383 28.1423 28.4366 28.5873 29.4747 29.8180 30.2441 30.5990 30.8967 31.2038 31.3345 31.5096 31.9649 32.0927 32.5529 32.6946 33.0374 33.1741 33.6244 33.8735 34.2932 34.9476 35.5710 35.6960 35.9710 36.4176 36.6061 37.1394 37.2474 37.4818 37.7969 38.7274 38.8278 40.8254 41.1867 41.7945 45.1201 46.4576 46.5951 46.7683 47.0683 47.2958 47.5469 47.8331 47.9102 47.9802 48.1110 48.2455 48.3447 48.4172 48.4592 48.5429 48.6384 48.8591 48.9245 49.0643 49.3051 49.6512 49.8504 49.9734 50.8765 51.5078 51.8167 52.6628 52.9560 53.4608 54.3672 54.9742 56.2595 57.6750 62.7791 64.9258 64.9802 66.3221 66.8651 67.3797 68.5847 69.3294 69.6997 70.8174 72.5189 72.6218 72.6866 73.3346 74.2835 74.4606 74.7322 77.4564 79.2389 84.2541 87.6315 89.1307 89.1941 270.8408 687.0480 688.8340 690.1335 693.2595 695.0384 696.5027 698.7688 890.4519 891.7547 899.1725 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 -0.905362 0.504367 0.495728 0.482294 -0.894196 0.472132 -0.810259 0.519012 0.474438 0.486323 -0.861985 0.484549 -0.867762 0.472000 0.472910 -0.924107 0.466239 0.468078 -0.885723 0.462597 0.465176 0.676816 -0.427309 -0.414515 -0.411443 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 8.9054 0.4956 0.5043 0.5177 8.8942 0.5279 8.8103 0.4810 0.5256 0.5137 8.8620 0.5155 8.8678 0.5280 0.5271 8.9241 0.5338 0.5319 8.8857 0.5374 0.5348 4.3232 9.4273 9.4145 9.4114 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 -0.9054 0.5044 0.4957 0.4823 -0.8942 0.4721 -0.8103 0.5190 0.4744 0.4863 -0.8620 0.4845 -0.8678 0.4720 0.4729 -0.9241 0.4662 0.4681 -0.8857 0.4626 0.4652 0.6768 -0.4273 -0.4145 -0.4114 1.6827 0.7736 0.7824 0.7599 1.6958 0.7620 1.8300 0.7524 0.7974 0.7790 1.7172 0.7503 1.6897 0.7636 0.7661 1.6494 0.8072 0.8009 1.6636 0.7960 0.7727 3.7004 0.9750 0.9780 0.9830 1.6827 0.7736 0.7824 0.7599 1.6958 0.7620 1.8300 0.7524 0.7974 0.7790 1.7172 0.7503 1.6897 0.7636 0.7661 1.6494 0.8072 0.8009 1.6636 0.7960 0.7727 3.7004 0.9750 0.9780 0.9830 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5750 0.5274 0.5046 0.1964 0.2544 0.7383 0.7605 0.6464 0.1374 0.1126 0.2435 0.6333 0.8965 0.1485 0.7503 0.7602 0.7535 0.6591 0.6860 0.1490 0.7253 0.7636 0.8627 0.9255 0.9396 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010302535 -857.946111883507 15.79797 -14.08530 1.71266 5.86051 -5.45612 0.40439 -4.04705 4.64096 0.59391 1.85728 4.72082 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:.8459,1.876,1.2238;1.0223,1.2411,1.992;1.5583,1.6936,.4865;.3964,-.3923,3.0438;.1833,1.0419,-2.3968;-.0878,1.6895,-3.0558;-1.1518,1.004,.0087;-.0434,1.549,.7744;-.072,.1647,-2.7607;-.7956,1.0611,-.9063;1.1771,.1656,3.1442;1.0525,.6075,3.992;-.6706,-1.4129,-3.234;-.156,-2.0296,-2.7023;-1.5408,-1.4224,-2.8206;2.407,1.3062,-.6682;2.585,.3683,-.4279;1.7436,1.2498,-1.3839;2.5511,-1.2738,.2281;1.5924,-1.3838,.1874;2.7261,-1.1194,1.1623;-1.5141,-.3598,.3622;-.4467,-1.265,.1195;-1.8182,-.3967,1.7293;-2.6209,-.7951,-.3779; 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 812.1133353699 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 1.968e-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 0.010 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:.8459,1.876,1.2238;1.0223,1.2411,1.992;1.5583,1.6936,.4865;.3964,-.3923,3.0438;.1833,1.0419,-2.3968;-.0878,1.6895,-3.0558;-1.1518,1.004,.0087;-.0434,1.549,.7744;-.072,.1647,-2.7607;-.7956,1.0611,-.9063;1.1771,.1656,3.1442;1.0525,.6075,3.992;-.6706,-1.4129,-3.234;-.156,-2.0296,-2.7023;-1.5408,-1.4224,-2.8206;2.407,1.3062,-.6682;2.585,.3683,-.4279;1.7436,1.2498,-1.3839;2.5511,-1.2738,.2281;1.5924,-1.3838,.1874;2.7261,-1.1194,1.1623;-1.5141,-.3598,.3622;-.4467,-1.265,.1195;-1.8182,-.3967,1.7293;-2.6209,-.7951,-.3779; 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 1162.0343 GEPOL Surface-area 864.5321 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02027527 812.11333537 -1670.13361064 -2807.63264492 1137.49903428 -0.07736311 -1710.70034830 852.68007303 2.00626284 50.999989263751 50.999989263751 101.999978527502 -54.235743661086 -4.633807979623 -58.869551640709 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 -681.3872 -681.2730 -681.2224 -531.4296 -530.9361 -530.6007 -530.4642 -530.4264 -530.3779 -529.9479 -191.6719 -35.2546 -33.9612 -33.9236 -31.9167 -30.8188 -30.6658 -30.5486 -30.2457 -30.0744 -29.5994 -17.2700 -16.9831 -16.7834 -16.4665 -16.2051 -16.1803 -16.1552 -16.0951 -15.6058 -14.8905 -14.7433 -13.5915 -13.3416 -13.0490 -12.7697 -12.5958 -12.5653 -12.3982 -12.3737 -12.0106 -11.7222 -11.6141 -11.2160 -11.0017 -10.7587 -10.4423 -10.3545 -10.2352 -10.1584 -9.8746 2.7071 3.4099 4.4571 4.6296 5.6579 5.7140 6.0315 6.7099 6.8328 7.4098 7.7190 8.3328 8.8783 8.9467 9.1569 9.7209 9.8694 10.7391 12.8027 13.1383 14.1620 15.1762 20.8879 21.9398 22.6898 22.9941 23.3700 24.2033 24.4455 24.6343 24.6713 24.9720 25.5391 25.8348 25.9367 26.6038 26.8160 27.5140 27.6382 28.1437 28.4375 28.5875 29.4751 29.8182 30.2441 30.5997 30.8970 31.2048 31.3350 31.5102 31.9649 32.0934 32.5536 32.6951 33.0378 33.1745 33.6250 33.8737 34.2932 34.9475 35.5715 35.6960 35.9708 36.4182 36.6062 37.1396 37.2475 37.4822 37.7971 38.7278 38.8280 40.8257 41.1870 41.7947 45.1202 46.4577 46.5952 46.7684 47.0687 47.2959 47.5465 47.8343 47.9117 47.9819 48.1115 48.2457 48.3442 48.4169 48.4590 48.5444 48.6390 48.8593 48.9250 49.0647 49.3052 49.6519 49.8510 49.9741 50.8770 51.5079 51.8170 52.6634 52.9562 53.4613 54.3680 54.9751 56.2595 57.6752 62.7795 64.9279 64.9783 66.3238 66.8652 67.3798 68.5854 69.3299 69.7004 70.8177 72.5191 72.6210 72.6883 73.3358 74.2838 74.4612 74.7329 77.4566 79.2392 84.2545 87.6314 89.1305 89.1941 270.8406 687.0464 688.8363 690.1394 693.2600 695.0396 696.5043 698.7698 890.4511 891.7531 899.1714 -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 -0.905352 0.504346 0.495729 0.482260 -0.894169 0.472124 -0.810216 0.519011 0.474439 0.486304 -0.861897 0.484516 -0.867854 0.472028 0.472962 -0.924121 0.466233 0.468066 -0.885582 0.462555 0.465127 0.676820 -0.427303 -0.414521 -0.411503 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 8.9054 0.4957 0.5043 0.5177 8.8942 0.5279 8.8102 0.4810 0.5256 0.5137 8.8619 0.5155 8.8679 0.5280 0.5270 8.9241 0.5338 0.5319 8.8856 0.5374 0.5349 4.3232 9.4273 9.4145 9.4115 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 -0.9054 0.5043 0.4957 0.4823 -0.8942 0.4721 -0.8102 0.5190 0.4744 0.4863 -0.8619 0.4845 -0.8679 0.4720 0.4730 -0.9241 0.4662 0.4681 -0.8856 0.4626 0.4651 0.6768 -0.4273 -0.4145 -0.4115 1.6827 0.7736 0.7824 0.7599 1.6959 0.7620 1.8301 0.7524 0.7974 0.7790 1.7173 0.7503 1.6896 0.7636 0.7661 1.6494 0.8072 0.8009 1.6637 0.7961 0.7727 3.7004 0.9750 0.9780 0.9829 1.6827 0.7736 0.7824 0.7599 1.6959 0.7620 1.8301 0.7524 0.7974 0.7790 1.7173 0.7503 1.6896 0.7636 0.7661 1.6494 0.8072 0.8009 1.6637 0.7961 0.7727 3.7004 0.9750 0.9780 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5750 0.5274 0.5046 0.1964 0.2544 0.7384 0.7605 0.6464 0.1374 0.1126 0.2434 0.6333 0.8965 0.1485 0.7504 0.7601 0.7535 0.6591 0.6860 0.1490 0.7254 0.7637 0.8627 0.9255 0.9395 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 9 4 17 6 7 6 9 6 21 8 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010302535 -857.946101336023 15.79797 -14.08521 1.71275 5.86051 -5.45606 0.40445 -4.04705 4.64103 0.59398 1.85740 4.72113