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:.7411,1.5554,1.2684;1.3746,.7763,1.5476;1.0333,1.7982,.2999;1.6899,-1.1136,2.0231;-.5404,1.9238,-2.7882;-1.1855,1.4073,-2.2815;-1.5269,.4174,1.0843;-.1928,1.1516,1.2062;-.2593,1.3327,-3.4954;-2.2861,.9645,1.3106;2.2844,-.3663,1.7802;2.5681,-.5558,.8654;.5354,-2.3817,2.3409;-.0521,-2.0337,3.0114;.0046,-2.3814,1.5417;1.5424,2.0131,-1.0732;2.0377,1.1889,-1.2259;.7856,1.9838,-1.7065;2.6855,-.5999,-.9841;1.8863,-1.0923,-1.1908;3.3895,-1.0601,-1.4483;-1.7408,-.4189,-.087;-2.6675,-1.4372,.167;-2.2298,.3337,-1.1911;-.5075,-.9822,-.4432; 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 805.7314582580 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 2.036e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7411,1.5554,1.2684;1.3746,.7763,1.5476;1.0333,1.7982,.2999;1.6899,-1.1136,2.0231;-.5404,1.9238,-2.7882;-1.1855,1.4073,-2.2815;-1.5269,.4174,1.0843;-.1928,1.1516,1.2062;-.2593,1.3327,-3.4954;-2.2861,.9645,1.3106;2.2844,-.3663,1.7802;2.5681,-.5558,.8654;.5354,-2.3817,2.3409;-.0521,-2.0337,3.0114;.0046,-2.3814,1.5417;1.5424,2.0131,-1.0732;2.0377,1.1889,-1.2259;.7856,1.9838,-1.7065;2.6855,-.5999,-.9841;1.8863,-1.0923,-1.1908;3.3895,-1.0601,-1.4483;-1.7408,-.4189,-.087;-2.6675,-1.4372,.167;-2.2298,.3337,-1.1911;-.5075,-.9822,-.4432; 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 1764 GEPOL Volume 1153.3768 GEPOL Surface-area 846.2401 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02243615 805.73145826 -1663.75389441 -2794.73464362 1130.98074921 -0.07352689 -1710.74208873 852.71965257 2.00621867 51.000095826652 51.000095826652 102.000191653304 -54.242775920511 -4.634953648628 -58.877729569139 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 -681.5646 -681.4715 -681.2551 -531.3393 -530.7803 -530.5475 -530.4103 -530.3371 -530.3289 -530.1860 -191.8399 -35.3911 -34.1471 -34.0043 -31.8303 -30.7829 -30.6588 -30.4996 -30.1447 -30.0214 -29.8402 -17.2570 -17.1395 -16.8296 -16.5289 -16.2977 -16.2245 -16.1164 -16.1072 -15.6537 -15.0077 -14.8694 -13.5866 -13.2285 -12.9856 -12.7960 -12.7565 -12.5203 -12.4612 -12.2679 -12.1469 -11.8202 -11.7645 -11.3148 -11.0315 -10.5635 -10.4146 -10.2982 -10.2435 -10.2184 -10.0480 2.8061 3.7332 4.1012 4.7403 5.5026 5.8810 6.4163 6.5186 6.6209 7.4582 7.7553 8.2499 9.0282 9.2303 9.6296 9.8674 10.3464 10.8012 12.6549 13.1822 13.7469 15.2346 21.1550 21.2108 22.6679 23.0525 23.3668 23.6282 23.8440 24.7268 25.1126 25.3080 25.5712 25.9536 26.4073 26.7413 27.0354 27.1632 27.8193 27.9920 28.2821 28.4411 29.4139 29.5120 29.5808 30.2456 30.8406 30.9826 31.6443 31.9180 32.0293 32.3068 32.4435 33.0438 33.2158 33.3471 33.5493 33.9990 34.5049 34.8774 35.2186 35.5502 35.8677 36.2096 36.4897 36.7165 37.4023 37.6193 37.7977 38.2555 39.1900 40.7297 41.1360 42.4428 44.9224 46.1849 46.5114 46.7679 47.0151 47.4344 47.7490 47.9182 48.0206 48.1343 48.2020 48.2925 48.3447 48.3851 48.5110 48.6931 48.7870 48.9551 49.0645 49.1399 49.2911 49.5370 49.7794 50.2515 51.0987 51.2525 52.0529 52.4368 52.8422 53.2992 54.5594 54.6576 55.2482 56.9117 62.5427 65.1177 65.2532 66.2515 66.3761 67.6485 67.9824 69.5610 69.9254 70.9629 72.8404 72.8657 73.2777 73.6703 74.7720 74.8655 75.2412 78.6060 79.0135 83.9631 87.3357 88.9117 89.1560 270.6944 687.2853 689.8024 690.9229 692.7335 695.7395 696.3121 698.7647 890.5089 890.9384 898.7645 -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 -0.910612 0.497164 0.501437 0.468870 -0.896300 0.474058 -0.772788 0.521875 0.467971 0.483105 -0.929250 0.466289 -0.872997 0.472209 0.476490 -0.929914 0.464465 0.471303 -0.855617 0.473599 0.482633 0.694048 -0.409094 -0.421484 -0.417459 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 8.9106 0.5028 0.4986 0.5311 8.8963 0.5259 8.7728 0.4781 0.5320 0.5169 8.9292 0.5337 8.8730 0.5278 0.5235 8.9299 0.5355 0.5287 8.8556 0.5264 0.5174 4.3060 9.4091 9.4215 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 -0.9106 0.4972 0.5014 0.4689 -0.8963 0.4741 -0.7728 0.5219 0.4680 0.4831 -0.9292 0.4663 -0.8730 0.4722 0.4765 -0.9299 0.4645 0.4713 -0.8556 0.4736 0.4826 0.6940 -0.4091 -0.4215 -0.4175 1.6752 0.7798 0.7749 0.8062 1.6580 0.7909 1.8695 0.7528 0.7658 0.7471 1.6402 0.8022 1.6846 0.7618 0.7675 1.6368 0.8013 0.8055 1.7360 0.7671 0.7526 3.6741 0.9856 0.9890 0.9744 1.6752 0.7798 0.7749 0.8062 1.6580 0.7909 1.8695 0.7528 0.7658 0.7471 1.6402 0.8022 1.6846 0.7618 0.7675 1.6368 0.8013 0.8055 1.7360 0.7671 0.7526 3.6741 0.9856 0.9890 0.9744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5265 0.5269 0.5478 0.2533 0.2480 0.6533 0.1518 0.6941 0.7673 0.1638 0.1996 0.7380 0.8923 0.6839 0.1172 0.7624 0.7419 0.6964 0.6414 0.1030 0.7453 0.7512 0.9540 0.8575 0.8918 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009985676 -857.947394108286 17.48958 -15.71730 1.77228 4.54645 -5.36045 -0.81401 1.99386 -2.72388 -0.73001 2.08243 5.29311 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:.7436,1.5578,1.2676;1.3775,.7795,1.5481;1.0341,1.8006,.2981;1.6894,-1.1196,2.017;-.5429,1.926,-2.7858;-1.1788,1.4028,-2.2757;-1.5232,.4102,1.0848;-.1908,1.1514,1.2046;-.2593,1.3355,-3.4914;-2.2822,.9582,1.3113;2.2821,-.3679,1.7836;2.575,-.5538,.8701;.5293,-2.3827,2.3473;-.0656,-2.0133,3.0077;.0125,-2.3748,1.5351;1.5454,2.0152,-1.074;2.0321,1.1862,-1.2289;.7863,1.9931,-1.706;2.6761,-.6036,-.9823;1.88,-1.1007,-1.1982;3.3877,-1.055,-1.4479;-1.7396,-.4237,-.0861;-2.6647,-1.4435,.1612;-2.2269,.3337,-1.1859;-.5071,-.9877,-.4426; 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 805.8341246975 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 2.031e-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 0.025 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:.7436,1.5578,1.2676;1.3775,.7795,1.5481;1.0341,1.8006,.2981;1.6894,-1.1196,2.017;-.5429,1.926,-2.7858;-1.1788,1.4028,-2.2757;-1.5232,.4102,1.0848;-.1908,1.1514,1.2046;-.2593,1.3355,-3.4914;-2.2822,.9582,1.3113;2.2821,-.3679,1.7836;2.575,-.5538,.8701;.5293,-2.3827,2.3473;-.0656,-2.0133,3.0077;.0125,-2.3748,1.5351;1.5454,2.0152,-1.074;2.0321,1.1862,-1.2289;.7863,1.9931,-1.706;2.6761,-.6036,-.9823;1.88,-1.1007,-1.1982;3.3877,-1.055,-1.4479;-1.7396,-.4237,-.0861;-2.6647,-1.4435,.1612;-2.2269,.3337,-1.1859;-.5071,-.9877,-.4426; 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 1765 GEPOL Volume 1153.6485 GEPOL Surface-area 846.4925 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02276763 805.83412470 -1663.85689233 -2794.93730911 1131.08041679 -0.07363654 -1710.72685765 852.70409002 2.00623742 51.000088736235 51.000088736235 102.000177472470 -54.239957951609 -4.634751723263 -58.874709674872 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 -681.5610 -681.4602 -681.2552 -531.3496 -530.8006 -530.6005 -530.4099 -530.3375 -530.3333 -530.1902 -191.8251 -35.3992 -34.1492 -34.0080 -31.8238 -30.7606 -30.6274 -30.4999 -30.1369 -30.0223 -29.8423 -17.2559 -17.1243 -16.8331 -16.5002 -16.2987 -16.1837 -16.1112 -16.0934 -15.6569 -15.0154 -14.8703 -13.5870 -13.2258 -12.9811 -12.7988 -12.7553 -12.5244 -12.4675 -12.2752 -12.1467 -11.8221 -11.7617 -11.3131 -11.0353 -10.5606 -10.4125 -10.2993 -10.2431 -10.2191 -10.0529 2.7904 3.7119 4.0971 4.7367 5.4808 5.8620 6.3997 6.5003 6.6263 7.4523 7.7368 8.2511 9.0037 9.2057 9.6416 9.8425 10.3422 10.8123 12.6815 13.2027 13.7585 15.2639 21.1508 21.2130 22.6546 23.0322 23.3743 23.6280 23.8372 24.7296 25.1014 25.3062 25.5606 25.9593 26.3812 26.7367 26.9871 27.1447 27.8012 27.9832 28.2865 28.4560 29.4199 29.5231 29.5849 30.2519 30.8178 30.9610 31.6231 31.8983 32.0181 32.2793 32.4409 33.0432 33.2211 33.3256 33.5343 33.9626 34.4680 34.8935 35.2201 35.5478 35.8855 36.2187 36.5043 36.7202 37.3990 37.6192 37.8135 38.2394 39.2253 40.7589 41.1105 42.4357 44.9469 46.1967 46.5546 46.7803 47.0339 47.4303 47.7645 47.9260 48.0130 48.1341 48.2077 48.2994 48.3595 48.3851 48.5123 48.6973 48.7787 48.9597 49.0692 49.1478 49.3317 49.5344 49.7720 50.2641 51.1160 51.2664 52.0432 52.4325 52.8486 53.3004 54.5538 54.6485 55.2357 56.9241 62.6104 65.0302 65.1254 66.2921 66.3754 67.7085 68.0167 69.5279 69.8970 70.9760 72.6079 72.7627 73.2763 73.6616 74.7491 74.8184 75.1976 78.4962 78.9892 84.0108 87.3868 88.9849 89.1657 270.7531 687.2524 689.7545 690.9489 692.7226 695.7070 696.2976 698.7390 890.5281 890.9815 898.8025 -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 -0.910555 0.497223 0.501424 0.468308 -0.896365 0.474055 -0.771847 0.521791 0.467797 0.483083 -0.928904 0.466382 -0.873668 0.472540 0.476535 -0.929717 0.464354 0.471209 -0.855780 0.473791 0.482637 0.691987 -0.408157 -0.420667 -0.417458 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 8.9106 0.5028 0.4986 0.5317 8.8964 0.5259 8.7718 0.4782 0.5322 0.5169 8.9289 0.5336 8.8737 0.5275 0.5235 8.9297 0.5356 0.5288 8.8558 0.5262 0.5174 4.3080 9.4082 9.4207 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 -0.9106 0.4972 0.5014 0.4683 -0.8964 0.4741 -0.7718 0.5218 0.4678 0.4831 -0.9289 0.4664 -0.8737 0.4725 0.4765 -0.9297 0.4644 0.4712 -0.8558 0.4738 0.4826 0.6920 -0.4082 -0.4207 -0.4175 1.6755 0.7797 0.7749 0.8067 1.6579 0.7910 1.8708 0.7527 0.7659 0.7471 1.6405 0.8019 1.6837 0.7617 0.7677 1.6372 0.8015 0.8055 1.7358 0.7670 0.7525 3.6768 0.9869 0.9898 0.9742 1.6755 0.7797 0.7749 0.8067 1.6579 0.7910 1.8708 0.7527 0.7659 0.7471 1.6405 0.8019 1.6837 0.7617 0.7677 1.6372 0.8015 0.8055 1.7358 0.7670 0.7525 3.6768 0.9869 0.9898 0.9742 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5270 0.5265 0.5478 0.2528 0.2484 0.6536 0.1521 0.6940 0.7675 0.1636 0.1995 0.7381 0.8933 0.6843 0.1166 0.7619 0.7411 0.6962 0.6416 0.1034 0.7452 0.7511 0.9554 0.8583 0.8910 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009991507 -857.947599223666 17.48901 -15.69879 1.79022 4.60065 -5.37875 -0.77810 1.97032 -2.73228 -0.76196 2.09545 5.32621 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:.7468,1.5595,1.2667;1.379,.7802,1.548;1.0382,1.8044,.2974;1.6874,-1.1148,2.0253;-.5459,1.9298,-2.781;-1.1738,1.4002,-2.2677;-1.5167,.4005,1.086;-.1873,1.151,1.2005;-.26,1.3402,-3.486;-2.2755,.9489,1.3127;2.2831,-.3675,1.7861;2.5695,-.5606,.872;.5205,-2.3787,2.3502;-.0823,-1.9883,2.9956;.0198,-2.3666,1.5259;1.5477,2.0176,-1.0749;2.0289,1.1849,-1.2289;.7876,1.997,-1.706;2.6652,-.6071,-.9833;1.8743,-1.1114,-1.2058;3.3838,-1.0484,-1.4498;-1.7354,-.4306,-.0853;-2.6585,-1.452,.1578;-2.2232,.3308,-1.1805;-.5034,-.9953,-.4432; 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 806.2060202230 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 2.022e-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:.7468,1.5595,1.2667;1.379,.7802,1.548;1.0382,1.8044,.2974;1.6874,-1.1148,2.0253;-.5459,1.9298,-2.781;-1.1738,1.4002,-2.2677;-1.5167,.4005,1.086;-.1873,1.151,1.2005;-.26,1.3402,-3.486;-2.2755,.9489,1.3127;2.2831,-.3675,1.7861;2.5695,-.5606,.872;.5205,-2.3787,2.3502;-.0823,-1.9883,2.9956;.0198,-2.3666,1.5259;1.5477,2.0176,-1.0749;2.0289,1.1849,-1.2289;.7876,1.997,-1.706;2.6652,-.6071,-.9833;1.8743,-1.1114,-1.2058;3.3838,-1.0484,-1.4498;-1.7354,-.4306,-.0853;-2.6585,-1.452,.1578;-2.2232,.3308,-1.1805;-.5034,-.9953,-.4432; 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 1757 GEPOL Volume 1153.6250 GEPOL Surface-area 846.4775 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02296866 806.20602022 -1664.22898888 -2795.64886747 1131.41987858 -0.07374384 -1710.71766334 852.69469468 2.00624875 51.000091441876 51.000091441876 102.000182883751 -54.238370431802 -4.634669886687 -58.873040318489 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 -681.5652 -681.4572 -681.2574 -531.3534 -530.8014 -530.6067 -530.4135 -530.3430 -530.3343 -530.1930 -191.8173 -35.4079 -34.1555 -34.0124 -31.8209 -30.7469 -30.6088 -30.4985 -30.1365 -30.0246 -29.8459 -17.2568 -17.1115 -16.8358 -16.4801 -16.2992 -16.1469 -16.1095 -16.0858 -15.6592 -15.0238 -14.8731 -13.5867 -13.2246 -12.9800 -12.8053 -12.7567 -12.5308 -12.4706 -12.2849 -12.1503 -11.8263 -11.7624 -11.3144 -11.0389 -10.5582 -10.4057 -10.2985 -10.2448 -10.2210 -10.0568 2.7817 3.7031 4.0945 4.7407 5.4678 5.8549 6.3995 6.4909 6.6308 7.4513 7.7261 8.2568 8.9839 9.1904 9.6544 9.8230 10.3402 10.8262 12.6975 13.2217 13.7666 15.2854 21.1397 21.2175 22.6417 23.0174 23.3829 23.6314 23.8225 24.7343 25.1072 25.2992 25.5588 25.9641 26.3686 26.7289 26.9679 27.1545 27.8089 27.9952 28.2928 28.4764 29.4292 29.5391 29.5771 30.2478 30.8059 30.9392 31.6136 31.8862 32.0130 32.2560 32.4420 33.0503 33.2324 33.3060 33.5338 33.9436 34.4449 34.9115 35.2203 35.5458 35.8843 36.2387 36.5056 36.7209 37.4240 37.6177 37.8256 38.2406 39.2870 40.8191 41.0922 42.4383 44.9707 46.1883 46.5841 46.7971 47.0534 47.4332 47.7678 47.9304 48.0073 48.1267 48.2143 48.3064 48.3669 48.3910 48.5136 48.7016 48.7800 48.9551 49.0757 49.1608 49.3602 49.5298 49.7650 50.2558 51.1178 51.2819 52.0352 52.4400 52.8559 53.3032 54.5513 54.6500 55.2492 56.9366 62.6584 64.9814 65.0787 66.3229 66.3830 67.7498 68.0485 69.4786 69.8725 70.9815 72.5099 72.7126 73.2784 73.6500 74.7036 74.7787 75.1805 78.4109 78.9823 84.0492 87.4320 89.0352 89.1689 270.7921 687.2481 689.7587 690.9749 692.7243 695.6817 696.3026 698.7310 890.5361 891.0174 898.8344 -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 -0.910422 0.497103 0.501385 0.467911 -0.896455 0.474135 -0.771133 0.521663 0.467733 0.483067 -0.928191 0.466273 -0.873764 0.472331 0.476235 -0.929595 0.464276 0.471067 -0.855614 0.473906 0.482520 0.690445 -0.407322 -0.419862 -0.417692 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 8.9104 0.5029 0.4986 0.5321 8.8965 0.5259 8.7711 0.4783 0.5323 0.5169 8.9282 0.5337 8.8738 0.5277 0.5238 8.9296 0.5357 0.5289 8.8556 0.5261 0.5175 4.3096 9.4073 9.4199 9.4177 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 -0.9104 0.4971 0.5014 0.4679 -0.8965 0.4741 -0.7711 0.5217 0.4677 0.4831 -0.9282 0.4663 -0.8738 0.4723 0.4762 -0.9296 0.4643 0.4711 -0.8556 0.4739 0.4825 0.6904 -0.4073 -0.4199 -0.4177 1.6757 0.7798 0.7749 0.8071 1.6579 0.7910 1.8717 0.7527 0.7659 0.7471 1.6413 0.8019 1.6835 0.7621 0.7684 1.6375 0.8016 0.8056 1.7359 0.7669 0.7526 3.6788 0.9880 0.9908 0.9739 1.6757 0.7798 0.7749 0.8071 1.6579 0.7910 1.8717 0.7527 0.7659 0.7471 1.6413 0.8019 1.6835 0.7621 0.7684 1.6375 0.8016 0.8056 1.7359 0.7669 0.7526 3.6788 0.9880 0.9908 0.9739 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5273 0.5261 0.5480 0.2526 0.2488 0.6543 0.1520 0.6938 0.7676 0.1637 0.1993 0.7381 0.8941 0.6847 0.1163 0.7619 0.7406 0.6959 0.6418 0.1038 0.7451 0.7512 0.9567 0.8593 0.8897 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010007427 -857.947657991404 17.45806 -15.66332 1.79474 4.66978 -5.41522 -0.74543 1.95057 -2.73801 -0.78744 2.09687 5.32981 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:.7503,1.5621,1.2657;1.384,.785,1.5485;1.0393,1.8058,.2949;1.6866,-1.1118,2.0301;-.5483,1.9336,-2.774;-1.1697,1.3986,-2.2584;-1.5078,.3892,1.0871;-.182,1.1484,1.2012;-.261,1.3454,-3.4798;-2.2668,.9372,1.3147;2.2839,-.3666,1.7892;2.566,-.5626,.8743;.5068,-2.3686,2.3516;-.1041,-1.9617,2.9802;.0223,-2.3564,1.5172;1.5512,2.0189,-1.0752;2.0242,1.1811,-1.2294;.7898,2.0036,-1.7049;2.6529,-.6117,-.9847;1.8678,-1.1227,-1.2134;3.3775,-1.0421,-1.4525;-1.7286,-.4393,-.085;-2.6488,-1.4629,.1565;-2.219,.3246,-1.1761;-.4966,-1.0034,-.446; 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 806.8197247141 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 2.017e-02 Time for diagonalization 0.014 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 0.024 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:.7503,1.5621,1.2657;1.384,.785,1.5485;1.0393,1.8058,.2949;1.6866,-1.1118,2.0301;-.5483,1.9336,-2.774;-1.1697,1.3986,-2.2584;-1.5078,.3892,1.0871;-.182,1.1484,1.2012;-.261,1.3454,-3.4798;-2.2668,.9372,1.3147;2.2839,-.3666,1.7892;2.566,-.5626,.8743;.5068,-2.3686,2.3516;-.1041,-1.9617,2.9802;.0223,-2.3564,1.5172;1.5512,2.0189,-1.0752;2.0242,1.1811,-1.2294;.7898,2.0036,-1.7049;2.6529,-.6117,-.9847;1.8678,-1.1227,-1.2134;3.3775,-1.0421,-1.4525;-1.7286,-.4393,-.085;-2.6488,-1.4629,.1565;-2.219,.3246,-1.1761;-.4966,-1.0034,-.446; 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 1757 GEPOL Volume 1153.5893 GEPOL Surface-area 846.3245 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02314978 806.81972471 -1664.84287449 -2796.84329595 1132.00042146 -0.07361864 -1710.71394564 852.69079587 2.00625356 51.000094978238 51.000094978238 102.000189956476 -54.237729610649 -4.634675668529 -58.872405279178 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 -681.5714 -681.4578 -681.2603 -531.3548 -530.7957 -530.5960 -530.4162 -530.3478 -530.3362 -530.1951 -191.8160 -35.4147 -34.1615 -34.0164 -31.8215 -30.7410 -30.6034 -30.4973 -30.1382 -30.0266 -29.8489 -17.2598 -17.1028 -16.8374 -16.4661 -16.2990 -16.1288 -16.1118 -16.0800 -15.6608 -15.0305 -14.8757 -13.5885 -13.2277 -12.9814 -12.8112 -12.7587 -12.5379 -12.4741 -12.2910 -12.1520 -11.8298 -11.7645 -11.3171 -11.0425 -10.5560 -10.4033 -10.2991 -10.2438 -10.2205 -10.0587 2.7800 3.7044 4.0935 4.7504 5.4624 5.8569 6.4106 6.4853 6.6359 7.4522 7.7188 8.2658 8.9667 9.1791 9.6713 9.8102 10.3423 10.8357 12.7056 13.2371 13.7670 15.2960 21.1253 21.2215 22.6318 23.0038 23.3935 23.6378 23.8096 24.7311 25.1107 25.3046 25.5509 25.9658 26.3650 26.7266 26.9756 27.1530 27.8206 28.0050 28.3057 28.5165 29.4423 29.5346 29.5992 30.2538 30.7988 30.9151 31.6173 31.8800 32.0062 32.2333 32.4503 33.0609 33.2415 33.2905 33.5463 33.9319 34.4266 34.9284 35.2202 35.5468 35.8922 36.2574 36.5151 36.7200 37.4442 37.6185 37.8368 38.2321 39.3501 40.8538 41.0807 42.4398 44.9882 46.1782 46.5988 46.8073 47.0635 47.4350 47.7685 47.9337 48.0045 48.1215 48.2165 48.3100 48.3658 48.4014 48.5117 48.7047 48.7806 48.9460 49.0781 49.1685 49.3732 49.5301 49.7585 50.2557 51.1258 51.2884 52.0332 52.4508 52.8573 53.3109 54.5567 54.6488 55.2637 56.9532 62.6836 64.9723 65.0789 66.3398 66.3908 67.7647 68.0674 69.4427 69.8553 70.9760 72.4831 72.7059 73.2763 73.6403 74.6563 74.7618 75.1800 78.3741 78.9741 84.0783 87.4649 89.0521 89.1736 270.8125 687.2598 689.7784 690.9998 692.7329 695.6534 696.3089 698.7249 890.5413 891.0394 898.8566 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 -0.910153 0.497018 0.501362 0.467636 -0.896509 0.474227 -0.770752 0.521414 0.467687 0.483046 -0.927626 0.466189 -0.873729 0.471960 0.476015 -0.929563 0.464234 0.471042 -0.855448 0.473981 0.482346 0.689716 -0.406763 -0.419207 -0.418126 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 8.9102 0.5030 0.4986 0.5324 8.8965 0.5258 8.7708 0.4786 0.5323 0.5170 8.9276 0.5338 8.8737 0.5280 0.5240 8.9296 0.5358 0.5290 8.8554 0.5260 0.5177 4.3103 9.4068 9.4192 9.4181 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 -0.9102 0.4970 0.5014 0.4676 -0.8965 0.4742 -0.7708 0.5214 0.4677 0.4830 -0.9276 0.4662 -0.8737 0.4720 0.4760 -0.9296 0.4642 0.4710 -0.8554 0.4740 0.4823 0.6897 -0.4068 -0.4192 -0.4181 1.6761 0.7799 0.7748 0.8073 1.6578 0.7909 1.8723 0.7529 0.7660 0.7470 1.6420 0.8019 1.6835 0.7626 0.7690 1.6378 0.8018 0.8057 1.7361 0.7670 0.7528 3.6799 0.9888 0.9917 0.9735 1.6761 0.7799 0.7748 0.8073 1.6578 0.7909 1.8723 0.7529 0.7660 0.7470 1.6420 0.8019 1.6835 0.7626 0.7690 1.6378 0.8018 0.8057 1.7361 0.7670 0.7528 3.6799 0.9888 0.9917 0.9735 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5279 0.5254 0.5485 0.2522 0.2496 0.6549 0.1517 0.6936 0.7677 0.1637 0.1991 0.7381 0.8944 0.6853 0.1157 0.7620 0.7400 0.6954 0.6418 0.1045 0.7449 0.7514 0.9575 0.8601 0.8879 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010030355 -857.947694549759 17.40578 -15.61136 1.79442 4.75414 -5.46648 -0.71234 1.93221 -2.74764 -0.81543 2.09578 5.32705 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:.7557,1.5664,1.2655;1.3895,.791,1.5508;1.049,1.8128,.2958;1.6847,-1.1028,2.0386;-.5522,1.9396,-2.7605;-1.1667,1.3976,-2.2436;-1.4921,.3711,1.0884;-.1728,1.1459,1.1957;-.2639,1.3557,-3.4696;-2.2519,.9167,1.3188;2.2873,-.3639,1.7929;2.5601,-.5656,.8765;.4819,-2.3458,2.3506;-.1409,-1.9215,2.9541;.0208,-2.3401,1.5036;1.5564,2.018,-1.0749;2.0186,1.1735,-1.2285;.7919,2.008,-1.7009;2.6346,-.6188,-.9882;1.8576,-1.1385,-1.2231;3.3657,-1.0341,-1.4587;-1.716,-.4546,-.0851;-2.6299,-1.4829,.1581;-2.2143,.3105,-1.1708;-.4833,-1.0146,-.454; 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 807.9840576896 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 2.005e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7557,1.5664,1.2655;1.3895,.791,1.5508;1.049,1.8128,.2958;1.6847,-1.1028,2.0386;-.5522,1.9396,-2.7605;-1.1667,1.3976,-2.2436;-1.4921,.3711,1.0884;-.1728,1.1459,1.1957;-.2639,1.3557,-3.4696;-2.2519,.9167,1.3188;2.2873,-.3639,1.7929;2.5601,-.5656,.8765;.4819,-2.3458,2.3506;-.1409,-1.9215,2.9541;.0208,-2.3401,1.5036;1.5564,2.018,-1.0749;2.0186,1.1735,-1.2285;.7919,2.008,-1.7009;2.6346,-.6188,-.9882;1.8576,-1.1385,-1.2231;3.3657,-1.0341,-1.4587;-1.716,-.4546,-.0851;-2.6299,-1.4829,.1581;-2.2143,.3105,-1.1708;-.4833,-1.0146,-.454; 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 1758 GEPOL Volume 1153.3688 GEPOL Surface-area 845.4885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02341556 807.98405769 -1666.00747325 -2799.12625940 1133.11878615 -0.07322720 -1710.71568528 852.69226972 2.00625213 51.000107321769 51.000107321769 102.000214643538 -54.237782309455 -4.634774716032 -58.872557025487 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 -681.5806 -681.4624 -681.2651 -531.3575 -530.7878 -530.5781 -530.4210 -530.3567 -530.3344 -530.1997 -191.8203 -35.4214 -34.1683 -34.0212 -31.8268 -30.7412 -30.6059 -30.4988 -30.1443 -30.0288 -29.8528 -17.2644 -17.0967 -16.8370 -16.4560 -16.2993 -16.1255 -16.1189 -16.0748 -15.6638 -15.0373 -14.8789 -13.5924 -13.2349 -12.9860 -12.8223 -12.7628 -12.5471 -12.4769 -12.2991 -12.1529 -11.8330 -11.7695 -11.3224 -11.0478 -10.5557 -10.4034 -10.2969 -10.2430 -10.2208 -10.0623 2.7834 3.7151 4.0924 4.7694 5.4604 5.8657 6.4341 6.4821 6.6431 7.4569 7.7160 8.2832 8.9445 9.1750 9.6966 9.7906 10.3401 10.8644 12.7009 13.2517 13.7671 15.3043 21.1007 21.2243 22.6167 22.9887 23.4149 23.6535 23.7924 24.7280 25.1173 25.2966 25.5415 25.9654 26.3659 26.7141 27.0003 27.1595 27.8472 28.0115 28.3245 28.5849 29.4598 29.5191 29.6443 30.2612 30.7968 30.8756 31.6304 31.8780 32.0003 32.2043 32.4651 33.0690 33.2352 33.2932 33.5646 33.9392 34.4142 34.9532 35.2156 35.5471 35.8983 36.2956 36.5311 36.7204 37.4917 37.6248 37.8483 38.2146 39.4010 40.9339 41.0690 42.4366 44.9966 46.1675 46.6055 46.8167 47.0744 47.4372 47.7663 47.9351 48.0025 48.1163 48.2147 48.3117 48.3653 48.4103 48.5142 48.7096 48.7819 48.9236 49.0816 49.1761 49.3737 49.5229 49.7412 50.2540 51.1207 51.3088 52.0212 52.4662 52.8749 53.3299 54.5548 54.6631 55.3021 56.9800 62.6946 64.9950 65.1119 66.3443 66.4024 67.7616 68.0898 69.3809 69.8516 70.9692 72.5222 72.7305 73.2758 73.6182 74.5952 74.7287 75.1957 78.3452 78.9569 84.1070 87.4931 89.0490 89.1773 270.8134 687.2891 689.8140 691.0327 692.7430 695.6059 696.3283 698.7093 890.5481 891.0605 898.8880 -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 -0.909785 0.496747 0.501388 0.467481 -0.896436 0.474390 -0.770669 0.521222 0.467693 0.483049 -0.926794 0.466042 -0.873967 0.471505 0.475925 -0.929838 0.464281 0.471012 -0.855398 0.474143 0.482144 0.689640 -0.406355 -0.418507 -0.418912 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 8.9098 0.5033 0.4986 0.5325 8.8964 0.5256 8.7707 0.4788 0.5323 0.5170 8.9268 0.5340 8.8740 0.5285 0.5241 8.9298 0.5357 0.5290 8.8554 0.5259 0.5179 4.3104 9.4064 9.4185 9.4189 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 -0.9098 0.4967 0.5014 0.4675 -0.8964 0.4744 -0.7707 0.5212 0.4677 0.4830 -0.9268 0.4660 -0.8740 0.4715 0.4759 -0.9298 0.4643 0.4710 -0.8554 0.4741 0.4821 0.6896 -0.4064 -0.4185 -0.4189 1.6767 0.7802 0.7748 0.8074 1.6580 0.7907 1.8725 0.7531 0.7659 0.7470 1.6431 0.8019 1.6832 0.7633 0.7696 1.6378 0.8020 0.8057 1.7363 0.7671 0.7529 3.6803 0.9894 0.9928 0.9729 1.6767 0.7802 0.7748 0.8074 1.6580 0.7907 1.8725 0.7531 0.7659 0.7470 1.6431 0.8019 1.6832 0.7633 0.7696 1.6378 0.8020 0.8057 1.7363 0.7671 0.7529 3.6803 0.9894 0.9928 0.9729 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5288 0.5245 0.5490 0.2517 0.2505 0.6559 0.1509 0.6935 0.7677 0.1639 0.1987 0.7382 0.8942 0.6862 0.1147 0.7620 0.7390 0.6943 0.6417 0.1056 0.7444 0.7516 0.9580 0.8613 0.8850 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010072757 -857.947723343639 17.30489 -15.52047 1.78442 4.89614 -5.56169 -0.66555 1.91200 -2.76595 -0.85394 2.08718 5.30520 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:.7582,1.5684,1.2659;1.3942,.7955,1.5521;1.0478,1.8096,.2937;1.682,-1.098,2.0393;-.5528,1.9411,-2.7538;-1.1698,1.3999,-2.2395;-1.4864,.368,1.0861;-.1687,1.1449,1.2017;-.2666,1.3596,-3.4659;-2.2475,.9106,1.3188;2.2893,-.363,1.7933;2.5595,-.5655,.8766;.4719,-2.3351,2.3477;-.1523,-1.9105,2.9455;.0154,-2.3354,1.5;1.5589,2.0161,-1.0737;2.0204,1.1711,-1.2262;.7937,2.0058,-1.6987;2.6323,-.6197,-.9903;1.8545,-1.1381,-1.2223;3.3606,-1.0354,-1.4625;-1.7111,-.4599,-.0864;-2.6212,-1.4907,.1627;-2.2154,.3008,-1.1727;-.4775,-1.0162,-.4594; 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 808.4311412697 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 2.010e-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 0.011 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:.7582,1.5684,1.2659;1.3942,.7955,1.5521;1.0478,1.8096,.2937;1.682,-1.098,2.0393;-.5528,1.9411,-2.7538;-1.1698,1.3999,-2.2395;-1.4864,.368,1.0861;-.1687,1.1449,1.2017;-.2666,1.3596,-3.4659;-2.2475,.9106,1.3188;2.2893,-.363,1.7933;2.5595,-.5655,.8766;.4719,-2.3351,2.3477;-.1523,-1.9105,2.9455;.0154,-2.3354,1.5;1.5589,2.0161,-1.0737;2.0204,1.1711,-1.2262;.7937,2.0058,-1.6987;2.6323,-.6197,-.9903;1.8545,-1.1381,-1.2223;3.3606,-1.0354,-1.4625;-1.7111,-.4599,-.0864;-2.6212,-1.4907,.1627;-2.2154,.3008,-1.1727;-.4775,-1.0162,-.4594; 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 1758 GEPOL Volume 1153.0675 GEPOL Surface-area 845.0655 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02345305 808.43114127 -1666.45459432 -2800.00806994 1133.55347562 -0.07298648 -1710.72959919 852.70614614 2.00623580 51.000110134329 51.000110134329 102.000220268659 -54.239442499913 -4.634912149619 -58.874354649532 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 -681.5806 -681.4699 -681.2644 -531.3573 -530.7901 -530.5810 -530.4203 -530.3575 -530.3329 -530.1977 -191.8258 -35.4194 -34.1675 -34.0207 -31.8330 -30.7543 -30.6243 -30.5056 -30.1517 -30.0297 -29.8524 -17.2662 -17.0978 -16.8352 -16.4687 -16.2998 -16.1572 -16.1260 -16.0790 -15.6660 -15.0353 -14.8795 -13.5948 -13.2403 -12.9892 -12.8219 -12.7666 -12.5486 -12.4785 -12.2988 -12.1544 -11.8317 -11.7720 -11.3239 -11.0471 -10.5605 -10.4091 -10.3015 -10.2448 -10.2216 -10.0587 2.7896 3.7261 4.0938 4.7778 5.4662 5.8754 6.4491 6.4858 6.6477 7.4616 7.7162 8.2914 8.9441 9.1882 9.7030 9.7923 10.3447 10.8590 12.6970 13.2515 13.7562 15.2950 21.0929 21.2274 22.6219 22.9921 23.4217 23.6591 23.7939 24.7212 25.1208 25.3064 25.5368 25.9622 26.3750 26.7243 27.0178 27.1537 27.8617 28.0131 28.3325 28.6100 29.4598 29.5193 29.6540 30.2703 30.7987 30.8627 31.6373 31.8813 32.0015 32.2083 32.4765 33.0749 33.2353 33.3003 33.5819 33.9556 34.4245 34.9508 35.2120 35.5496 35.8931 36.2982 36.5356 36.7182 37.5014 37.6321 37.8506 38.2126 39.4304 40.9080 41.0970 42.4545 44.9878 46.1740 46.5958 46.8104 47.0649 47.4400 47.7587 47.9336 48.0008 48.1155 48.2081 48.3061 48.3632 48.3977 48.5095 48.7068 48.7890 48.9208 49.0713 49.1695 49.3566 49.5296 49.7367 50.2558 51.1198 51.2983 52.0265 52.4703 52.8630 53.3377 54.5625 54.6622 55.3170 57.0014 62.6752 65.0409 65.1573 66.3330 66.4054 67.7290 68.0779 69.3709 69.8751 70.9546 72.6149 72.7759 73.2680 73.6208 74.5996 74.7146 75.2233 78.3986 78.9468 84.1044 87.4815 89.0286 89.1687 270.8013 687.3013 689.8253 691.0335 692.7565 695.5969 696.3476 698.7134 890.5500 891.0496 898.8811 -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 -0.909508 0.496694 0.501403 0.467629 -0.896249 0.474429 -0.770978 0.520895 0.467781 0.483007 -0.926632 0.465970 -0.874407 0.471461 0.476265 -0.929998 0.464429 0.471160 -0.855694 0.474143 0.482177 0.690470 -0.406732 -0.418646 -0.419070 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 8.9095 0.5033 0.4986 0.5324 8.8962 0.5256 8.7710 0.4791 0.5322 0.5170 8.9266 0.5340 8.8744 0.5285 0.5237 8.9300 0.5356 0.5288 8.8557 0.5259 0.5178 4.3095 9.4067 9.4186 9.4191 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 -0.9095 0.4967 0.5014 0.4676 -0.8962 0.4744 -0.7710 0.5209 0.4678 0.4830 -0.9266 0.4660 -0.8744 0.4715 0.4763 -0.9300 0.4644 0.4712 -0.8557 0.4741 0.4822 0.6905 -0.4067 -0.4186 -0.4191 1.6770 0.7803 0.7747 0.8072 1.6583 0.7906 1.8722 0.7535 0.7659 0.7470 1.6434 0.8019 1.6827 0.7634 0.7694 1.6377 0.8020 0.8055 1.7360 0.7672 0.7529 3.6794 0.9889 0.9927 0.9729 1.6770 0.7803 0.7747 0.8072 1.6583 0.7906 1.8722 0.7535 0.7659 0.7470 1.6434 0.8019 1.6827 0.7634 0.7694 1.6377 0.8020 0.8055 1.7360 0.7672 0.7529 3.6794 0.9889 0.9927 0.9729 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5294 0.5237 0.5497 0.2514 0.2512 0.6561 0.1504 0.6937 0.7676 0.1640 0.1985 0.7382 0.8939 0.6866 0.1143 0.7619 0.7385 0.6938 0.6415 0.1061 0.7441 0.7516 0.9573 0.8615 0.8843 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010089028 -857.947731241677 17.25755 -15.49084 1.76671 4.94562 -5.60227 -0.65664 1.92040 -2.77714 -0.85673 2.07037 5.26246 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:.7582,1.5684,1.2659;1.3942,.7955,1.5521;1.0478,1.8096,.2937;1.682,-1.098,2.0393;-.5528,1.9411,-2.7538;-1.1698,1.3999,-2.2395;-1.4864,.368,1.0861;-.1687,1.1449,1.2017;-.2666,1.3596,-3.4659;-2.2475,.9106,1.3188;2.2893,-.363,1.7933;2.5595,-.5655,.8766;.4719,-2.3351,2.3477;-.1523,-1.9105,2.9455;.0154,-2.3354,1.5;1.5589,2.0161,-1.0737;2.0204,1.1711,-1.2262;.7937,2.0058,-1.6987;2.6323,-.6197,-.9903;1.8545,-1.1381,-1.2223;3.3606,-1.0354,-1.4625;-1.7111,-.4599,-.0864;-2.6212,-1.4907,.1627;-2.2154,.3008,-1.1727;-.4775,-1.0162,-.4594; 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 808.4311412697 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 2.010e-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 0.014 sec Total time needed 0.027 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:.7582,1.5684,1.2659;1.3942,.7955,1.5521;1.0478,1.8096,.2937;1.682,-1.098,2.0393;-.5528,1.9411,-2.7538;-1.1698,1.3999,-2.2395;-1.4864,.368,1.0861;-.1687,1.1449,1.2017;-.2666,1.3596,-3.4659;-2.2475,.9106,1.3188;2.2893,-.363,1.7933;2.5595,-.5655,.8766;.4719,-2.3351,2.3477;-.1523,-1.9105,2.9455;.0154,-2.3354,1.5;1.5589,2.0161,-1.0737;2.0204,1.1711,-1.2262;.7937,2.0058,-1.6987;2.6323,-.6197,-.9903;1.8545,-1.1381,-1.2223;3.3606,-1.0354,-1.4625;-1.7111,-.4599,-.0864;-2.6212,-1.4907,.1627;-2.2154,.3008,-1.1727;-.4775,-1.0162,-.4594; 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 1758 GEPOL Volume 1153.0675 GEPOL Surface-area 845.0655 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02338850 808.43114127 -1666.45452977 -2800.00466800 1133.55013823 -0.07298713 -1710.72546019 852.70207168 2.00624053 51.000110138589 51.000110138589 102.000220277178 -54.239324784852 -4.634908069602 -58.874232854454 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5820 -681.4679 -681.2663 -531.3554 -530.7809 -530.5595 -530.4202 -530.3567 -530.3327 -530.1985 -191.8277 -35.4199 -34.1677 -34.0214 -31.8321 -30.7503 -30.6182 -30.5038 -30.1499 -30.0295 -29.8522 -17.2664 -17.0973 -16.8344 -16.4661 -16.3000 -16.1497 -16.1251 -16.0785 -15.6662 -15.0358 -14.8796 -13.5943 -13.2389 -12.9876 -12.8217 -12.7656 -12.5471 -12.4758 -12.2985 -12.1529 -11.8315 -11.7718 -11.3242 -11.0472 -10.5570 -10.4045 -10.2995 -10.2430 -10.2216 -10.0591 2.7910 3.7281 4.0942 4.7784 5.4676 5.8771 6.4510 6.4867 6.6482 7.4618 7.7166 8.2918 8.9453 9.1885 9.7033 9.7929 10.3450 10.8592 12.6962 13.2510 13.7555 15.2944 21.0933 21.2281 22.6234 22.9933 23.4227 23.6595 23.7948 24.7219 25.1230 25.3070 25.5370 25.9623 26.3774 26.7247 27.0206 27.1544 27.8627 28.0148 28.3332 28.6122 29.4608 29.5212 29.6555 30.2710 30.8017 30.8635 31.6404 31.8824 32.0018 32.2091 32.4771 33.0753 33.2355 33.3007 33.5825 33.9564 34.4248 34.9509 35.2118 35.5496 35.8942 36.2985 36.5361 36.7182 37.5020 37.6324 37.8507 38.2132 39.4316 40.9086 41.0974 42.4546 44.9874 46.1739 46.5962 46.8111 47.0654 47.4435 47.7626 47.9354 48.0009 48.1158 48.2106 48.3078 48.3645 48.4026 48.5105 48.7073 48.7899 48.9210 49.0721 49.1745 49.3563 49.5298 49.7369 50.2559 51.1207 51.2991 52.0266 52.4717 52.8643 53.3378 54.5635 54.6633 55.3185 57.0014 62.6744 65.0454 65.1614 66.3325 66.4049 67.7287 68.0775 69.3718 69.8753 70.9540 72.6213 72.7788 73.2679 73.6210 74.6005 74.7146 75.2231 78.3990 78.9475 84.1038 87.4809 89.0280 89.1678 270.7997 687.3092 689.8399 691.0352 692.7575 695.5994 696.3476 698.7148 890.5501 891.0484 898.8809 -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 -0.909477 0.496696 0.501393 0.467584 -0.896246 0.474433 -0.770987 0.520884 0.467787 0.483011 -0.926653 0.465942 -0.874128 0.471340 0.476172 -0.930008 0.464433 0.471162 -0.855562 0.474100 0.482130 0.690418 -0.406740 -0.418642 -0.419040 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 8.9095 0.5033 0.4986 0.5324 8.8962 0.5256 8.7710 0.4791 0.5322 0.5170 8.9267 0.5341 8.8741 0.5287 0.5238 8.9300 0.5356 0.5288 8.8556 0.5259 0.5179 4.3096 9.4067 9.4186 9.4190 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 -0.9095 0.4967 0.5014 0.4676 -0.8962 0.4744 -0.7710 0.5209 0.4678 0.4830 -0.9267 0.4659 -0.8741 0.4713 0.4762 -0.9300 0.4644 0.4712 -0.8556 0.4741 0.4821 0.6904 -0.4067 -0.4186 -0.4190 1.6770 0.7803 0.7747 0.8073 1.6583 0.7906 1.8722 0.7535 0.7659 0.7470 1.6433 0.8019 1.6830 0.7635 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