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:.8242,1.4298,1.2228;1.6322,.8136,1.3482;1.0332,1.9937,.3799;2.9345,-.1767,.3283;2.6484,.0484,-1.4182;3.2159,-.4224,-2.0365;-1.038,-.0335,.3661;.0478,.8121,.9216;1.783,-.3807,-1.4881;-1.7712,-.0563,1.029;2.8385,-.1465,1.3061;2.4731,-1.0079,1.5412;-3.0119,-.0814,2.1844;-3.6468,-.7106,1.826;-2.6452,-.5277,2.9545;1.2525,2.622,-.975;.3661,2.4455,-1.3714;1.8346,1.9542,-1.3717;-1.2637,1.9181,-1.7596;-1.158,1.3809,-2.5515;-1.3413,1.2655,-1.0419;-.7338,-1.3344,-.2141;.037,-1.1235,-1.3856;.0163,-2.1408,.6564;-1.9073,-2.013,-.5629; 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 811.9045162521 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 1.896e-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:.8242,1.4298,1.2228;1.6322,.8136,1.3482;1.0332,1.9937,.3799;2.9345,-.1767,.3283;2.6484,.0484,-1.4182;3.2159,-.4224,-2.0365;-1.038,-.0335,.3661;.0478,.8121,.9216;1.783,-.3807,-1.4881;-1.7712,-.0563,1.029;2.8385,-.1465,1.3061;2.4731,-1.0079,1.5412;-3.0119,-.0814,2.1844;-3.6468,-.7106,1.826;-2.6452,-.5277,2.9545;1.2525,2.622,-.975;.3661,2.4455,-1.3714;1.8346,1.9542,-1.3717;-1.2637,1.9181,-1.7596;-1.158,1.3809,-2.5515;-1.3413,1.2655,-1.0419;-.7338,-1.3344,-.2141;.037,-1.1235,-1.3856;.0163,-2.1408,.6564;-1.9073,-2.013,-.5629; 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 1152.7069 GEPOL Surface-area 851.9352 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02396053 811.90451625 -1669.92847679 -2807.01810870 1137.08963191 -0.07417998 -1710.70330905 852.67934852 2.00626802 51.000083145506 51.000083145506 102.000166291012 -54.235321357945 -4.636182976581 -58.871504334525 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 -681.5149 -681.2469 -681.2259 -531.4902 -530.6500 -530.6220 -530.6073 -530.4775 -530.3151 -530.0533 -191.7409 -35.3052 -34.0562 -33.9125 -31.9783 -30.6884 -30.6486 -30.5439 -30.2847 -30.0944 -29.6105 -17.2654 -17.0480 -16.9014 -16.4829 -16.2307 -16.2085 -16.1178 -15.9612 -15.6731 -14.9034 -14.8229 -13.6275 -13.0724 -12.9771 -12.8394 -12.7213 -12.6519 -12.4180 -12.3885 -12.1805 -11.7555 -11.7229 -11.2392 -10.9781 -10.5133 -10.4402 -10.3727 -10.3255 -10.1274 -9.9645 2.9103 3.6549 4.1395 4.7286 5.7322 6.1060 6.2070 6.5613 7.1435 7.6037 7.9103 8.2222 8.3762 8.8786 9.1087 9.6596 9.9722 11.1774 12.5739 13.3223 14.0448 15.1061 21.0551 21.6414 22.8119 23.1318 23.3438 23.5557 24.1716 24.8428 24.9952 25.5332 25.7150 26.0428 26.4277 26.7148 26.9765 27.1298 27.4880 27.9807 28.5787 29.1888 29.5609 29.7703 29.9917 30.8236 31.0913 31.2880 31.4002 31.6252 31.7568 32.3980 32.4740 32.7840 32.9204 33.5049 33.9518 34.0943 34.3873 34.6108 34.9077 35.3581 35.6746 36.3436 36.4833 36.9642 37.2776 37.8605 38.0064 38.1254 39.8458 40.5942 41.3290 42.4349 45.3140 46.4332 46.5034 46.6978 47.0371 47.1720 47.7188 47.8613 47.9596 48.0005 48.1606 48.2564 48.3909 48.4493 48.5376 48.7126 48.7362 48.8709 48.9561 49.2096 49.3124 49.5337 49.8977 49.9629 51.0783 51.6956 52.1239 52.3209 52.9406 53.4565 54.3010 54.3353 56.4565 57.0832 62.7901 64.9943 66.2826 66.8844 67.0810 67.4569 68.3281 68.5872 69.5925 70.7539 72.5076 72.5919 72.9586 73.4192 73.8791 74.1551 76.1339 77.3929 79.1792 84.6185 87.4921 88.9563 89.3435 270.8046 688.0382 689.2673 690.7089 693.0401 694.6976 696.9476 698.7626 890.4696 891.1639 899.0229 -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 -0.900941 0.499640 0.496433 0.472500 -0.884709 0.476390 -0.818109 0.519906 0.475158 0.497155 -0.892726 0.473182 -0.864557 0.475529 0.475547 -0.911565 0.466796 0.463114 -0.899837 0.464140 0.473881 0.688719 -0.422527 -0.413170 -0.409947 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 8.9009 0.5004 0.5036 0.5275 8.8847 0.5236 8.8181 0.4801 0.5248 0.5028 8.8927 0.5268 8.8646 0.5245 0.5245 8.9116 0.5332 0.5369 8.8998 0.5359 0.5261 4.3113 9.4225 9.4132 9.4099 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 -0.9009 0.4996 0.4964 0.4725 -0.8847 0.4764 -0.8181 0.5199 0.4752 0.4972 -0.8927 0.4732 -0.8646 0.4755 0.4755 -0.9116 0.4668 0.4631 -0.8998 0.4641 0.4739 0.6887 -0.4225 -0.4132 -0.4099 1.6897 0.7795 0.7814 0.7987 1.6957 0.7591 1.8372 0.7533 0.7871 0.7710 1.6816 0.7651 1.6975 0.7590 0.7583 1.6603 0.8083 0.7970 1.6528 0.7707 0.7917 3.6825 0.9802 0.9849 0.9862 1.6897 0.7795 0.7814 0.7987 1.6957 0.7591 1.8372 0.7533 0.7871 0.7710 1.6816 0.7651 1.6975 0.7590 0.7583 1.6603 0.8083 0.7970 1.6528 0.7707 0.7917 3.6825 0.9802 0.9849 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5545 0.5394 0.5231 0.2267 0.2440 0.1373 0.6608 0.7582 0.6912 0.2235 0.6082 0.8469 0.1547 0.7562 0.7581 0.7592 0.6519 0.7179 0.1564 0.7688 0.6892 0.8515 0.9438 0.9530 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010349807 -857.946755232395 6.88772 -5.96101 0.92671 13.66729 -14.12451 -0.45722 2.39029 -2.21824 0.17206 1.04759 2.66276 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:.8241,1.4288,1.2239;1.6373,.8186,1.347;1.0276,1.9963,.3823;2.9342,-.1774,.3282;2.6506,.0461,-1.4187;3.218,-.4264,-2.0362;-1.0376,-.0334,.3655;.0508,.8065,.9227;1.7846,-.3817,-1.4889;-1.7696,-.0581,1.0294;2.8397,-.1455,1.3059;2.4778,-1.0074,1.543;-3.012,-.081,2.1826;-3.6513,-.7085,1.8285;-2.6465,-.5262,2.9544;1.2508,2.6232,-.9737;.3646,2.4463,-1.3703;1.834,1.959,-1.3739;-1.2653,1.9189,-1.7593;-1.1587,1.384,-2.5525;-1.3409,1.2644,-1.0431;-.7346,-1.3352,-.2143;.0368,-1.1264,-1.3854;.0137,-2.1441,.6552;-1.9082,-2.0128,-.5644; 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 811.6810788903 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 1.891e-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 0.015 sec Total time needed 0.028 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:.8241,1.4288,1.2239;1.6373,.8186,1.347;1.0276,1.9963,.3823;2.9342,-.1774,.3282;2.6506,.0461,-1.4187;3.218,-.4264,-2.0362;-1.0376,-.0334,.3655;.0508,.8065,.9227;1.7846,-.3817,-1.4889;-1.7696,-.0581,1.0294;2.8397,-.1455,1.3059;2.4778,-1.0074,1.543;-3.012,-.081,2.1826;-3.6513,-.7085,1.8285;-2.6465,-.5262,2.9544;1.2508,2.6232,-.9737;.3646,2.4463,-1.3703;1.834,1.959,-1.3739;-1.2653,1.9189,-1.7593;-1.1587,1.384,-2.5525;-1.3409,1.2644,-1.0431;-.7346,-1.3352,-.2143;.0368,-1.1264,-1.3854;.0137,-2.1441,.6552;-1.9082,-2.0128,-.5644; 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 1153.0268 GEPOL Surface-area 852.5447 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02383481 811.68107889 -1669.70491370 -2806.58990476 1136.88499107 -0.07422766 -1710.70256384 852.67872903 2.00626860 51.000089716239 51.000089716239 102.000179432478 -54.235322205533 -4.636126903584 -58.871449109117 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 -681.5062 -681.2450 -681.2210 -531.4966 -530.6559 -530.6196 -530.5982 -530.4786 -530.3132 -530.0602 -191.7416 -35.3056 -34.0526 -33.9103 -31.9762 -30.6865 -30.6460 -30.5440 -30.2839 -30.0960 -29.6152 -17.2640 -17.0500 -16.9011 -16.4789 -16.2256 -16.2098 -16.1173 -15.9619 -15.6740 -14.9019 -14.8206 -13.6316 -13.0711 -12.9757 -12.8386 -12.7199 -12.6501 -12.4172 -12.3867 -12.1793 -11.7513 -11.7185 -11.2349 -10.9819 -10.5120 -10.4384 -10.3706 -10.3277 -10.1279 -9.9711 2.9082 3.6529 4.1390 4.7278 5.7253 6.1043 6.2010 6.5591 7.1416 7.6041 7.9070 8.2154 8.3735 8.8818 9.1091 9.6596 9.9716 11.1860 12.5662 13.3248 14.0422 15.1117 21.0647 21.6435 22.8041 23.1356 23.3353 23.5552 24.1732 24.8508 24.9984 25.5377 25.7162 26.0427 26.4308 26.7117 26.9762 27.1287 27.4916 27.9649 28.5640 29.1764 29.5550 29.7709 29.9829 30.8263 31.0981 31.2859 31.4100 31.6194 31.7525 32.3995 32.4638 32.7784 32.9157 33.4899 33.9492 34.0890 34.3794 34.6010 34.9118 35.3625 35.6642 36.3385 36.4707 36.9580 37.2805 37.8598 38.0097 38.1057 39.8343 40.5896 41.3008 42.4265 45.2951 46.4577 46.5267 46.6998 47.0399 47.1796 47.7237 47.8626 47.9589 48.0027 48.1606 48.2582 48.3905 48.4465 48.5398 48.7037 48.7326 48.8724 48.9519 49.2125 49.3451 49.5203 49.8998 49.9653 51.0783 51.7037 52.1091 52.3233 52.9404 53.4534 54.3001 54.3286 56.4593 57.0714 62.7946 64.9892 66.2794 66.8807 67.0826 67.4662 68.3162 68.5659 69.6192 70.7596 72.5137 72.5916 72.9676 73.4207 73.8618 74.1395 76.1173 77.3782 79.1547 84.6092 87.4740 88.9752 89.3648 270.8009 688.0357 689.2580 690.6997 693.0409 694.6826 696.9338 698.7566 890.4865 891.1716 899.0246 -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 -0.901133 0.499668 0.496469 0.472536 -0.884753 0.476337 -0.818251 0.520082 0.475039 0.497303 -0.892729 0.473207 -0.864579 0.475543 0.475576 -0.911386 0.466843 0.463071 -0.899889 0.464104 0.473955 0.688431 -0.422411 -0.413096 -0.409938 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 8.9011 0.5003 0.5035 0.5275 8.8848 0.5237 8.8183 0.4799 0.5250 0.5027 8.8927 0.5268 8.8646 0.5245 0.5244 8.9114 0.5332 0.5369 8.8999 0.5359 0.5260 4.3116 9.4224 9.4131 9.4099 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 -0.9011 0.4997 0.4965 0.4725 -0.8848 0.4763 -0.8183 0.5201 0.4750 0.4973 -0.8927 0.4732 -0.8646 0.4755 0.4756 -0.9114 0.4668 0.4631 -0.8999 0.4641 0.4740 0.6884 -0.4224 -0.4131 -0.4099 1.6896 0.7794 0.7814 0.7987 1.6953 0.7591 1.8372 0.7530 0.7872 0.7709 1.6816 0.7650 1.6975 0.7589 0.7582 1.6604 0.8083 0.7968 1.6527 0.7707 0.7916 3.6829 0.9803 0.9850 0.9862 1.6896 0.7794 0.7814 0.7987 1.6953 0.7591 1.8372 0.7530 0.7872 0.7709 1.6816 0.7650 1.6975 0.7589 0.7582 1.6604 0.8083 0.7968 1.6527 0.7707 0.7916 3.6829 0.9803 0.9850 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5544 0.5398 0.5226 0.2267 0.2436 0.1375 0.6607 0.7583 0.6916 0.2237 0.6081 0.8466 0.1547 0.7562 0.7581 0.7592 0.6519 0.7186 0.1564 0.7689 0.6891 0.8520 0.9441 0.9530 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010340079 -857.946725907864 6.89894 -5.96768 0.93126 13.68518 -14.13250 -0.44732 2.39808 -2.21932 0.17876 1.04847 2.66500 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:.8253,1.4278,1.2237;1.6339,.8117,1.3485;1.034,1.9932,.3826;2.9378,-.1752,.3281;2.6543,.0423,-1.4193;3.2218,-.4309,-2.0364;-1.0376,-.0327,.3646;.0462,.8113,.9228;1.7884,-.3858,-1.4893;-1.769,-.0595,1.0293;2.842,-.1434,1.3057;2.4854,-1.0071,1.5427;-3.0135,-.0801,2.1817;-3.6535,-.7077,1.8284;-2.648,-.5257,2.9538;1.2473,2.6271,-.9728;.361,2.4494,-1.3685;1.8309,1.9654,-1.3752;-1.2673,1.9202,-1.7599;-1.1602,1.3852,-2.5528;-1.343,1.2661,-1.0434;-.7352,-1.3358,-.2138;.0364,-1.1291,-1.3847;.0117,-2.1453,.656;-1.9091,-2.013,-.564; 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 811.3573640782 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 1.903e-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 0.012 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:.8253,1.4278,1.2237;1.6339,.8117,1.3485;1.034,1.9932,.3826;2.9378,-.1752,.3281;2.6543,.0423,-1.4193;3.2218,-.4309,-2.0364;-1.0376,-.0327,.3646;.0462,.8113,.9228;1.7884,-.3858,-1.4893;-1.769,-.0595,1.0293;2.842,-.1434,1.3057;2.4854,-1.0071,1.5427;-3.0135,-.0801,2.1817;-3.6535,-.7077,1.8284;-2.648,-.5257,2.9538;1.2473,2.6271,-.9728;.361,2.4494,-1.3685;1.8309,1.9654,-1.3752;-1.2673,1.9202,-1.7599;-1.1602,1.3852,-2.5528;-1.343,1.2661,-1.0434;-.7352,-1.3358,-.2138;.0364,-1.1291,-1.3847;.0117,-2.1453,.656;-1.9091,-2.013,-.564; 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 1153.4448 GEPOL Surface-area 853.2292 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02370837 811.35736408 -1669.38107245 -2805.95158182 1136.57050936 -0.07434586 -1710.70228949 852.67858112 2.00626863 51.000085882457 51.000085882457 102.000171764913 -54.235258006632 -4.636027164855 -58.871285171488 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 -681.5075 -681.2417 -681.2248 -531.4912 -530.6529 -530.6168 -530.5999 -530.4802 -530.3173 -530.0614 -191.7376 -35.3066 -34.0514 -33.9100 -31.9717 -30.6851 -30.6431 -30.5463 -30.2849 -30.0999 -29.6160 -17.2625 -17.0464 -16.8997 -16.4749 -16.2188 -16.2115 -16.1193 -15.9645 -15.6738 -14.9016 -14.8192 -13.6335 -13.0692 -12.9714 -12.8385 -12.7184 -12.6498 -12.4182 -12.3860 -12.1806 -11.7503 -11.7165 -11.2334 -10.9834 -10.5137 -10.4388 -10.3709 -10.3282 -10.1300 -9.9713 2.9049 3.6497 4.1381 4.7266 5.7171 6.1022 6.1936 6.5519 7.1403 7.6035 7.9065 8.2127 8.3699 8.8843 9.1037 9.6636 9.9630 11.1724 12.5666 13.3285 14.0310 15.1138 21.0569 21.6458 22.8160 23.1338 23.3374 23.5610 24.1718 24.8464 24.9956 25.5467 25.7213 26.0425 26.4380 26.7117 26.9800 27.1315 27.4940 27.9593 28.5450 29.1630 29.5526 29.7620 29.9989 30.8312 31.1023 31.2814 31.4035 31.6185 31.7460 32.3961 32.4510 32.7735 32.9127 33.4892 33.9437 34.0894 34.3752 34.5835 34.9059 35.3594 35.6582 36.3284 36.4406 36.9561 37.2789 37.8498 37.9983 38.1086 39.8323 40.5828 41.3041 42.4266 45.2836 46.4659 46.5439 46.7093 47.0442 47.1819 47.7230 47.8586 47.9625 47.9990 48.1617 48.2625 48.3919 48.4553 48.5370 48.7049 48.7305 48.8740 48.9516 49.2137 49.3632 49.5148 49.8965 49.9623 51.0674 51.7002 52.0962 52.3139 52.9392 53.4388 54.3085 54.3237 56.4599 57.0665 62.7901 64.9839 66.2802 66.8764 67.0787 67.4676 68.3106 68.5533 69.6218 70.7403 72.5125 72.5784 72.9559 73.4426 73.8529 74.1357 76.0829 77.4026 79.1476 84.5983 87.4600 88.9860 89.3761 270.8079 688.0283 689.2575 690.6708 693.0389 694.6860 696.9398 698.7471 890.4914 891.1672 899.0092 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 -0.901198 0.499867 0.496549 0.472478 -0.884879 0.476260 -0.818411 0.520039 0.474881 0.497413 -0.892713 0.473271 -0.864610 0.475514 0.475572 -0.911054 0.466851 0.462961 -0.899839 0.464147 0.473971 0.688179 -0.422238 -0.412985 -0.410026 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 8.9012 0.5001 0.5035 0.5275 8.8849 0.5237 8.8184 0.4800 0.5251 0.5026 8.8927 0.5267 8.8646 0.5245 0.5244 8.9111 0.5331 0.5370 8.8998 0.5359 0.5260 4.3118 9.4222 9.4130 9.4100 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 -0.9012 0.4999 0.4965 0.4725 -0.8849 0.4763 -0.8184 0.5200 0.4749 0.4974 -0.8927 0.4733 -0.8646 0.4755 0.4756 -0.9111 0.4669 0.4630 -0.8998 0.4641 0.4740 0.6882 -0.4222 -0.4130 -0.4100 1.6895 0.7792 0.7813 0.7988 1.6945 0.7592 1.8371 0.7530 0.7873 0.7707 1.6815 0.7649 1.6974 0.7590 0.7582 1.6606 0.8083 0.7966 1.6528 0.7706 0.7916 3.6834 0.9803 0.9852 0.9860 1.6895 0.7792 0.7813 0.7988 1.6945 0.7592 1.8371 0.7530 0.7873 0.7707 1.6815 0.7649 1.6974 0.7590 0.7582 1.6606 0.8083 0.7966 1.6528 0.7706 0.7916 3.6834 0.9803 0.9852 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5541 0.5402 0.5224 0.2267 0.2430 0.1376 0.6606 0.7584 0.6921 0.2238 0.6082 0.8464 0.1546 0.7563 0.7582 0.7592 0.6518 0.7197 0.1565 0.7689 0.6892 0.8527 0.9444 0.9529 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010327841 -857.946752576614 6.90935 -5.97299 0.93636 13.69115 -14.14150 -0.45035 2.39573 -2.21370 0.18203 1.05486 2.68124 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:.8256,1.4261,1.2235;1.6379,.8142,1.3472;1.0305,1.9941,.3837;2.9409,-.1757,.3276;2.6577,.0388,-1.4196;3.2251,-.4349,-2.0363;-1.0374,-.0329,.3641;.0494,.8059,.9219;1.7917,-.3889,-1.4899;-1.7693,-.0588,1.0283;2.8443,-.1427,1.3052;2.4838,-1.0048,1.5427;-3.0141,-.0798,2.182;-3.6526,-.7076,1.8267;-2.6492,-.5263,2.9535;1.2451,2.6303,-.9717;.3591,2.4529,-1.3684;1.8284,1.9681,-1.3731;-1.268,1.9212,-1.7598;-1.1619,1.3863,-2.5529;-1.3448,1.2671,-1.0434;-.7362,-1.3366,-.2137;.0357,-1.1304,-1.3844;.0096,-2.145,.6579;-1.9113,-2.0125,-.5631; 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 811.1465153742 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 1.898e-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:.8256,1.4261,1.2235;1.6379,.8142,1.3472;1.0305,1.9941,.3837;2.9409,-.1757,.3276;2.6577,.0388,-1.4196;3.2251,-.4349,-2.0363;-1.0374,-.0329,.3641;.0494,.8059,.9219;1.7917,-.3889,-1.4899;-1.7693,-.0588,1.0283;2.8443,-.1427,1.3052;2.4838,-1.0048,1.5427;-3.0141,-.0798,2.182;-3.6526,-.7076,1.8267;-2.6492,-.5263,2.9535;1.2451,2.6303,-.9717;.3591,2.4529,-1.3684;1.8284,1.9681,-1.3731;-1.268,1.9212,-1.7598;-1.1619,1.3863,-2.5529;-1.3448,1.2671,-1.0434;-.7362,-1.3366,-.2137;.0357,-1.1304,-1.3844;.0096,-2.145,.6579;-1.9113,-2.0125,-.5631; 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 1153.7039 GEPOL Surface-area 853.5774 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02365568 811.14651537 -1669.17017106 -2805.52825844 1136.35808739 -0.07430741 -1710.70213879 852.67848311 2.00626868 51.000091722200 51.000091722200 102.000183444399 -54.235195138669 -4.635947267195 -58.871142405863 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 -681.5045 -681.2456 -681.2227 -531.4960 -530.6634 -530.6152 -530.6021 -530.4789 -530.3130 -530.0609 -191.7396 -35.3058 -34.0523 -33.9118 -31.9727 -30.6867 -30.6465 -30.5453 -30.2841 -30.1001 -29.6154 -17.2615 -17.0463 -16.9015 -16.4742 -16.2226 -16.2106 -16.1192 -15.9639 -15.6731 -14.9027 -14.8194 -13.6319 -13.0688 -12.9712 -12.8398 -12.7185 -12.6502 -12.4185 -12.3868 -12.1823 -11.7532 -11.7189 -11.2352 -10.9821 -10.5136 -10.4386 -10.3717 -10.3308 -10.1281 -9.9707 2.9016 3.6488 4.1368 4.7249 5.7094 6.1014 6.1925 6.5452 7.1389 7.5993 7.9041 8.2123 8.3668 8.8790 9.1013 9.6616 9.9689 11.1765 12.5614 13.3254 14.0357 15.1127 21.0645 21.6490 22.8091 23.1338 23.3328 23.5659 24.1717 24.8514 24.9938 25.5478 25.7195 26.0422 26.4377 26.7111 26.9761 27.1299 27.4982 27.9533 28.5235 29.1463 29.5484 29.7650 29.9923 30.8256 31.0966 31.2745 31.4061 31.6146 31.7429 32.3923 32.4446 32.7771 32.9125 33.4987 33.9411 34.0899 34.3681 34.5851 34.9111 35.3555 35.6478 36.3281 36.4443 36.9538 37.2734 37.8443 38.0048 38.0960 39.8333 40.5789 41.2984 42.4228 45.3022 46.4523 46.5270 46.7073 47.0397 47.1793 47.7187 47.8592 47.9601 47.9996 48.1608 48.2598 48.3888 48.4502 48.5404 48.7043 48.7339 48.8683 48.9554 49.2107 49.3419 49.5236 49.9035 49.9566 51.0739 51.6984 52.0920 52.3112 52.9372 53.4408 54.3017 54.3153 56.4441 57.0658 62.7738 64.9842 66.2852 66.8837 67.0753 67.4513 68.2935 68.5404 69.6286 70.7494 72.5120 72.5818 72.9519 73.4431 73.8369 74.1354 76.0565 77.3875 79.1506 84.5916 87.4822 88.9757 89.3638 270.8019 688.0249 689.2480 690.6540 693.0284 694.6754 696.9236 698.7517 890.4926 891.1674 899.0286 -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 -0.901335 0.499866 0.496507 0.472492 -0.884861 0.476188 -0.818422 0.520153 0.474735 0.497327 -0.892692 0.473318 -0.864685 0.475507 0.475561 -0.910695 0.466896 0.462729 -0.899755 0.464177 0.473918 0.688146 -0.422103 -0.412885 -0.410086 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 8.9013 0.5001 0.5035 0.5275 8.8849 0.5238 8.8184 0.4798 0.5253 0.5027 8.8927 0.5267 8.8647 0.5245 0.5244 8.9107 0.5331 0.5373 8.8998 0.5358 0.5261 4.3119 9.4221 9.4129 9.4101 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 -0.9013 0.4999 0.4965 0.4725 -0.8849 0.4762 -0.8184 0.5202 0.4747 0.4973 -0.8927 0.4733 -0.8647 0.4755 0.4756 -0.9107 0.4669 0.4627 -0.8998 0.4642 0.4739 0.6881 -0.4221 -0.4129 -0.4101 1.6892 0.7792 0.7814 0.7988 1.6941 0.7592 1.8371 0.7528 0.7873 0.7708 1.6817 0.7648 1.6973 0.7590 0.7582 1.6608 0.8082 0.7965 1.6529 0.7706 0.7916 3.6835 0.9805 0.9853 0.9859 1.6892 0.7792 0.7814 0.7988 1.6941 0.7592 1.8371 0.7528 0.7873 0.7708 1.6817 0.7648 1.6973 0.7590 0.7582 1.6608 0.8082 0.7965 1.6529 0.7706 0.7916 3.6835 0.9805 0.9853 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5539 0.5407 0.5220 0.2270 0.2426 0.1378 0.6605 0.7585 0.6927 0.2241 0.6084 0.8460 0.1544 0.7563 0.7582 0.7592 0.6518 0.7206 0.1565 0.7689 0.6893 0.8533 0.9446 0.9528 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010320970 -857.946786337226 6.92070 -5.98280 0.93790 13.69467 -14.14519 -0.45053 2.38715 -2.21137 0.17578 1.05524 2.68222 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:.8257,1.4223,1.2239;1.6409,.8132,1.3446;1.0261,1.9943,.3866;2.9434,-.1761,.3262;2.666,.032,-1.4209;3.2333,-.4464,-2.0339;-1.0369,-.0334,.3638;.0505,.8007,.9214;1.7994,-.3937,-1.4912;-1.7692,-.0592,1.0274;2.8485,-.1395,1.3039;2.4931,-1.0027,1.5459;-3.0146,-.0794,2.1804;-3.6574,-.705,1.829;-2.652,-.5244,2.9537;1.2393,2.6361,-.9693;.3532,2.457,-1.3651;1.8248,1.9803,-1.3775;-1.2726,1.9231,-1.7587;-1.1639,1.3917,-2.554;-1.346,1.2661,-1.0448;-.7377,-1.3379,-.2142;.0352,-1.133,-1.384;.0053,-2.1472,.6585;-1.9146,-2.0106,-.564; 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 810.6665107237 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 1.895e-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 0.012 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:.8257,1.4223,1.2239;1.6409,.8132,1.3446;1.0261,1.9943,.3866;2.9434,-.1761,.3262;2.666,.032,-1.4209;3.2333,-.4464,-2.0339;-1.0369,-.0334,.3638;.0505,.8007,.9214;1.7994,-.3937,-1.4912;-1.7692,-.0592,1.0274;2.8485,-.1395,1.3039;2.4931,-1.0027,1.5459;-3.0146,-.0794,2.1804;-3.6574,-.705,1.829;-2.652,-.5244,2.9537;1.2393,2.6361,-.9693;.3532,2.457,-1.3651;1.8248,1.9803,-1.3775;-1.2726,1.9231,-1.7587;-1.1639,1.3917,-2.554;-1.346,1.2661,-1.0448;-.7377,-1.3379,-.2142;.0352,-1.133,-1.384;.0053,-2.1472,.6585;-1.9146,-2.0106,-.564; 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 1154.3978 GEPOL Surface-area 854.7022 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02343397 810.66651072 -1668.68994469 -2804.59013611 1135.90019142 -0.07440009 -1710.70224756 852.67881359 2.00626803 51.000102534512 51.000102534512 102.000205069023 -54.235271067221 -4.635806666852 -58.871077734073 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 -681.5048 -681.2437 -681.2244 -531.4900 -530.6555 -530.6175 -530.5959 -530.4850 -530.3156 -530.0632 -191.7379 -35.3055 -34.0520 -33.9127 -31.9688 -30.6856 -30.6450 -30.5443 -30.2830 -30.1026 -29.6175 -17.2609 -17.0479 -16.9017 -16.4697 -16.2204 -16.2094 -16.1183 -15.9640 -15.6729 -14.9033 -14.8193 -13.6340 -13.0650 -12.9647 -12.8385 -12.7162 -12.6498 -12.4186 -12.3852 -12.1833 -11.7549 -11.7193 -11.2354 -10.9808 -10.5136 -10.4380 -10.3709 -10.3301 -10.1301 -9.9721 2.8955 3.6501 4.1324 4.7218 5.6886 6.1040 6.1814 6.5336 7.1317 7.5958 7.9040 8.2034 8.3611 8.8763 9.1003 9.6658 9.9808 11.1799 12.5571 13.3264 14.0334 15.1155 21.0665 21.6603 22.8105 23.1375 23.3231 23.5706 24.1699 24.8589 24.9956 25.5520 25.7212 26.0461 26.4425 26.7048 26.9793 27.1282 27.5066 27.9278 28.4858 29.1158 29.5403 29.7675 29.9974 30.8276 31.1017 31.2688 31.4135 31.6155 31.7405 32.3810 32.4343 32.7742 32.9019 33.4960 33.9331 34.0808 34.3543 34.5659 34.9125 35.3489 35.6263 36.3075 36.4120 36.9403 37.2668 37.8238 38.0022 38.0910 39.8309 40.5695 41.2960 42.4106 45.3159 46.4473 46.5236 46.7107 47.0409 47.1853 47.7250 47.8603 47.9599 48.0016 48.1611 48.2621 48.3865 48.4523 48.5430 48.6987 48.7327 48.8722 48.9565 49.2105 49.3355 49.5231 49.9070 49.9527 51.0776 51.7042 52.0656 52.3019 52.9360 53.4321 54.2871 54.3080 56.4379 57.0619 62.7572 64.9947 66.2971 66.8879 67.0738 67.4539 68.2659 68.5056 69.6444 70.7570 72.5218 72.5935 72.9505 73.4546 73.8095 74.1122 76.0517 77.4054 79.1784 84.5797 87.4929 88.9743 89.3613 270.8012 688.0215 689.2440 690.6156 693.0362 694.6611 696.9173 698.7603 890.4977 891.1656 899.0412 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 -0.901667 0.499949 0.496558 0.472556 -0.884754 0.475944 -0.818727 0.520361 0.474238 0.497391 -0.892793 0.473484 -0.864627 0.475441 0.475471 -0.909721 0.467044 0.462217 -0.899736 0.464219 0.473924 0.688101 -0.421860 -0.412763 -0.410250 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 8.9017 0.5001 0.5034 0.5274 8.8848 0.5241 8.8187 0.4796 0.5258 0.5026 8.8928 0.5265 8.8646 0.5246 0.5245 8.9097 0.5330 0.5378 8.8997 0.5358 0.5261 4.3119 9.4219 9.4128 9.4103 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 -0.9017 0.4999 0.4966 0.4726 -0.8848 0.4759 -0.8187 0.5204 0.4742 0.4974 -0.8928 0.4735 -0.8646 0.4754 0.4755 -0.9097 0.4670 0.4622 -0.8997 0.4642 0.4739 0.6881 -0.4219 -0.4128 -0.4103 1.6887 0.7791 0.7815 0.7989 1.6929 0.7594 1.8367 0.7525 0.7876 0.7707 1.6816 0.7645 1.6972 0.7590 0.7583 1.6615 0.8080 0.7962 1.6529 0.7705 0.7916 3.6837 0.9807 0.9854 0.9857 1.6887 0.7791 0.7815 0.7989 1.6929 0.7594 1.8367 0.7525 0.7876 0.7707 1.6816 0.7645 1.6972 0.7590 0.7583 1.6615 0.8080 0.7962 1.6529 0.7705 0.7916 3.6837 0.9807 0.9854 0.9857 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5532 0.5419 0.5209 0.2275 0.2413 0.1384 0.6599 0.7587 0.6942 0.2249 0.6086 0.8447 0.1542 0.7564 0.7583 0.7593 0.6516 0.7234 0.1565 0.7689 0.6894 0.8547 0.9451 0.9525 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010301677 -857.946807136092 6.94244 -5.99769 0.94475 13.70550 -14.15222 -0.44672 2.38879 -2.21126 0.17753 1.06001 2.69433 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:.8265,1.4176,1.2235;1.6452,.812,1.342;1.023,1.9935,.3895;2.9524,-.1756,.3254;2.6812,.0193,-1.4202;3.2471,-.4674,-2.0281;-1.036,-.0333,.3634;.0521,.7942,.9198;1.8112,-.3987,-1.4933;-1.7683,-.0584,1.027;2.8533,-.1361,1.3028;2.5022,-1.0005,1.5469;-3.0154,-.078,2.1796;-3.661,-.7013,1.8295;-2.6543,-.5233,2.9536;1.2279,2.6472,-.9662;.3425,2.4648,-1.3619;1.8173,2.001,-1.3824;-1.2787,1.9247,-1.7573;-1.1691,1.3953,-2.5537;-1.3511,1.2663,-1.0446;-.7405,-1.339,-.2152;.0347,-1.1377,-1.3836;-.0024,-2.1518,.6582;-1.9198,-2.0064,-.5668; 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 809.9204799911 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 1.893e-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 0.013 sec Total time needed 0.025 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:.8265,1.4176,1.2235;1.6452,.812,1.342;1.023,1.9935,.3895;2.9524,-.1756,.3254;2.6812,.0193,-1.4202;3.2471,-.4674,-2.0281;-1.036,-.0333,.3634;.0521,.7942,.9198;1.8112,-.3987,-1.4933;-1.7683,-.0584,1.027;2.8533,-.1361,1.3028;2.5022,-1.0005,1.5469;-3.0154,-.078,2.1796;-3.661,-.7013,1.8295;-2.6543,-.5233,2.9536;1.2279,2.6472,-.9662;.3425,2.4648,-1.3619;1.8173,2.001,-1.3824;-1.2787,1.9247,-1.7573;-1.1691,1.3953,-2.5537;-1.3511,1.2663,-1.0446;-.7405,-1.339,-.2152;.0347,-1.1377,-1.3836;-.0024,-2.1518,.6582;-1.9198,-2.0064,-.5668; 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 1155.5309 GEPOL Surface-area 856.3577 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02305514 809.92047999 -1667.94353513 -2803.12426318 1135.18072805 -0.07453357 -1710.70332702 852.68027188 2.00626587 51.000114813794 51.000114813794 102.000229627588 -54.235511509493 -4.635606255055 -58.871117764549 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 -681.4983 -681.2407 -681.2228 -531.4840 -530.6545 -530.6163 -530.5878 -530.4903 -530.3183 -530.0699 -191.7364 -35.3041 -34.0477 -33.9118 -31.9646 -30.6841 -30.6430 -30.5445 -30.2800 -30.1079 -29.6223 -17.2606 -17.0479 -16.9037 -16.4615 -16.2190 -16.2110 -16.1190 -15.9655 -15.6732 -14.9027 -14.8178 -13.6364 -13.0605 -12.9540 -12.8394 -12.7114 -12.6481 -12.4183 -12.3829 -12.1850 -11.7531 -11.7167 -11.2323 -10.9810 -10.5141 -10.4366 -10.3677 -10.3312 -10.1317 -9.9768 2.8851 3.6479 4.1277 4.7177 5.6540 6.1048 6.1690 6.5147 7.1235 7.5916 7.9001 8.1944 8.3589 8.8656 9.0989 9.6740 9.9979 11.1778 12.5534 13.3257 14.0295 15.1201 21.0659 21.6701 22.8142 23.1421 23.3106 23.5779 24.1679 24.8608 24.9920 25.5591 25.7189 26.0477 26.4525 26.6966 26.9745 27.1246 27.5145 27.8920 28.4169 29.0721 29.5312 29.7714 30.0077 30.8316 31.1064 31.2613 31.4236 31.6164 31.7350 32.3452 32.4266 32.7704 32.8854 33.4920 33.9229 34.0774 34.3276 34.5343 34.9211 35.3430 35.6017 36.2856 36.3655 36.9324 37.2634 37.8092 37.9992 38.0676 39.8232 40.5550 41.2959 42.3950 45.3167 46.4566 46.5386 46.7212 47.0482 47.1901 47.7296 47.8619 47.9567 48.0050 48.1607 48.2636 48.3817 48.4525 48.5475 48.6930 48.7364 48.8704 48.9605 49.2127 49.3486 49.5081 49.9048 49.9434 51.0788 51.7091 52.0087 52.2875 52.9288 53.4204 54.2489 54.3065 56.4146 57.0511 62.7432 64.9963 66.3028 66.8819 67.0664 67.4266 68.2384 68.4535 69.6479 70.7644 72.5291 72.6051 72.9396 73.4870 73.7755 74.1166 76.0243 77.4275 79.2315 84.5629 87.4909 88.9828 89.3684 270.7993 688.0151 689.2326 690.5420 693.0341 694.6473 696.8957 698.7725 890.5137 891.1663 899.0499 -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 -0.902136 0.500159 0.496586 0.472667 -0.884815 0.475640 -0.819045 0.520688 0.473566 0.497495 -0.893037 0.473619 -0.864681 0.475402 0.475454 -0.908448 0.467313 0.461675 -0.899643 0.464322 0.474007 0.687811 -0.421524 -0.412655 -0.410419 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 8.9021 0.4998 0.5034 0.5273 8.8848 0.5244 8.8190 0.4793 0.5264 0.5025 8.8930 0.5264 8.8647 0.5246 0.5245 8.9084 0.5327 0.5383 8.8996 0.5357 0.5260 4.3122 9.4215 9.4127 9.4104 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9021 0.5002 0.4966 0.4727 -0.8848 0.4756 -0.8190 0.5207 0.4736 0.4975 -0.8930 0.4736 -0.8647 0.4754 0.4755 -0.9084 0.4673 0.4617 -0.8996 0.4643 0.4740 0.6878 -0.4215 -0.4127 -0.4104 1.6880 0.7788 0.7816 0.7989 1.6908 0.7597 1.8364 0.7519 0.7880 0.7706 1.6813 0.7642 1.6971 0.7591 0.7583 1.6623 0.8077 0.7954 1.6531 0.7704 0.7914 3.6844 0.9809 0.9855 0.9854 1.6880 0.7788 0.7816 0.7989 1.6908 0.7597 1.8364 0.7519 0.7880 0.7706 1.6813 0.7642 1.6971 0.7591 0.7583 1.6623 0.8077 0.7954 1.6531 0.7704 0.7914 3.6844 0.9809 0.9855 0.9854 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5522 0.5437 0.5194 0.2281 0.2395 0.1394 0.6590 0.7591 0.6963 0.2258 0.6088 0.8433 0.1539 0.7565 0.7583 0.7593 0.6511 0.7273 0.1568 0.7688 0.6894 0.8568 0.9456 0.9523 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 9 12 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010272412 -857.946825669853 6.98027 -6.02454 0.95573 13.72135 -14.15972 -0.43837 2.39446 -2.21877 0.17568 1.06604 2.70967 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:.8265,1.4176,1.2235;1.6452,.812,1.342;1.023,1.9935,.3895;2.9524,-.1756,.3254;2.6812,.0193,-1.4202;3.2471,-.4674,-2.0281;-1.036,-.0333,.3634;.0521,.7942,.9198;1.8112,-.3987,-1.4933;-1.7683,-.0584,1.027;2.8533,-.1361,1.3028;2.5022,-1.0005,1.5469;-3.0154,-.078,2.1796;-3.661,-.7013,1.8295;-2.6543,-.5233,2.9536;1.2279,2.6472,-.9662;.3425,2.4648,-1.3619;1.8173,2.001,-1.3824;-1.2787,1.9247,-1.7573;-1.1691,1.3953,-2.5537;-1.3511,1.2663,-1.0446;-.7405,-1.339,-.2152;.0347,-1.1377,-1.3836;-.0024,-2.1518,.6582;-1.9198,-2.0064,-.5668; 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 809.9204799911 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 1.893e-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 0.012 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:.8265,1.4176,1.2235;1.6452,.812,1.342;1.023,1.9935,.3895;2.9524,-.1756,.3254;2.6812,.0193,-1.4202;3.2471,-.4674,-2.0281;-1.036,-.0333,.3634;.0521,.7942,.9198;1.8112,-.3987,-1.4933;-1.7683,-.0584,1.027;2.8533,-.1361,1.3028;2.5022,-1.0005,1.5469;-3.0154,-.078,2.1796;-3.661,-.7013,1.8295;-2.6543,-.5233,2.9536;1.2279,2.6472,-.9662;.3425,2.4648,-1.3619;1.8173,2.001,-1.3824;-1.2787,1.9247,-1.7573;-1.1691,1.3953,-2.5537;-1.3511,1.2663,-1.0446;-.7405,-1.339,-.2152;.0347,-1.1377,-1.3836;-.0024,-2.1518,.6582;-1.9198,-2.0064,-.5668; 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 1155.5309 GEPOL Surface-area 856.3577 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02307434 809.92047999 -1667.94355433 -2803.12499876 1135.18144443 -0.07453271 -1710.70431317 852.68123884 2.00626475 51.000114813987 51.000114813987 102.000229627974 -54.235541921759 -4.635606810118 -58.871148731876 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 -681.5003 -681.2411 -681.2231 -531.4845 -530.6546 -530.6155 -530.5937 -530.4900 -530.3175 -530.0691 -191.7362 -35.3043 -34.0481 -33.9117 -31.9647 -30.6844 -30.6433 -30.5445 -30.2804 -30.1079 -29.6224 -17.2609 -17.0481 -16.9036 -16.4621 -16.2190 -16.2109 -16.1191 -15.9655 -15.6733 -14.9029 -14.8182 -13.6363 -13.0609 -12.9542 -12.8396 -12.7116 -12.6483 -12.4184 -12.3831 -12.1858 -11.7532 -11.7172 -11.2325 -10.9811 -10.5141 -10.4376 -10.3688 -10.3313 -10.1317 -9.9766 2.8852 3.6478 4.1278 4.7177 5.6542 6.1048 6.1692 6.5146 7.1236 7.5918 7.9000 8.1945 8.3588 8.8655 9.0988 9.6741 9.9978 11.1778 12.5534 13.3257 14.0294 15.1201 21.0658 21.6701 22.8144 23.1421 23.3105 23.5778 24.1678 24.8607 24.9920 25.5590 25.7191 26.0475 26.4525 26.6966 26.9745 27.1247 27.5144 27.8918 28.4165 29.0718 29.5312 29.7713 30.0076 30.8313 31.1064 31.2609 31.4235 31.6164 31.7348 32.3448 32.4265 32.7704 32.8851 33.4918 33.9228 34.0774 34.3273 34.5341 34.9210 35.3429 35.6014 36.2856 36.3655 36.9324 37.2634 37.8091 37.9992 38.0675 39.8232 40.5550 41.2959 42.3947 45.3166 46.4566 46.5387 46.7211 47.0482 47.1901 47.7295 47.8619 47.9561 48.0047 48.1606 48.2634 48.3815 48.4523 48.5472 48.6929 48.7363 48.8703 48.9605 49.2127 49.3485 49.5079 49.9047 49.9434 51.0785 51.7088 52.0084 52.2873 52.9286 53.4199 54.2488 54.3064 56.4146 57.0510 62.7431 64.9963 66.3028 66.8819 67.0665 67.4263 68.2383 68.4533 69.6478 70.7644 72.5291 72.6051 72.9396 73.4871 73.7749 74.1164 76.0244 77.4273 79.2314 84.5630 87.4909 88.9829 89.3684 270.7995 688.0147 689.2314 690.5411 693.0329 694.6475 696.8958 698.7725 890.5125 891.1661 899.0492 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H 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