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:.2989,1.6062,1.5169;1.2154,1.1339,1.3934;.3032,2.4741,.9483;2.1461,-.5666,1.4563;.0356,2.4562,-2.2507;.1948,1.5438,-1.9812;-1.3331,-.1344,.603;-.3948,.9632,1.138;-.9061,2.4764,-2.4519;-2.2347,-.0651,.9339;2.4548,.3471,1.2048;2.6001,.3055,.2527;1.4614,-1.9758,1.9703;.5941,-1.6913,2.2763;1.2638,-2.5816,1.2202;.3125,3.6891,.1102;1.2031,4.0572,.1403;.2166,3.3142,-.801;.7859,-3.6872,-.0378;.0143,-3.2093,-.3742;.4126,-4.4083,.4781;-1.2446,-.6992,-.7307;-1.4809,-2.1017,-.7129;-2.1729,-.1333,-1.6147;.0594,-.4804,-1.205; 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 792.0813024958 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 2.077e-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:.2989,1.6062,1.5169;1.2154,1.1339,1.3934;.3032,2.4741,.9483;2.1461,-.5666,1.4563;.0356,2.4562,-2.2507;.1948,1.5438,-1.9812;-1.3331,-.1344,.603;-.3948,.9632,1.138;-.9061,2.4764,-2.4519;-2.2347,-.0651,.9339;2.4548,.3471,1.2048;2.6001,.3055,.2527;1.4614,-1.9758,1.9703;.5941,-1.6913,2.2763;1.2638,-2.5816,1.2202;.3125,3.6891,.1102;1.2031,4.0572,.1403;.2166,3.3142,-.801;.7859,-3.6872,-.0378;.0143,-3.2093,-.3742;.4126,-4.4083,.4781;-1.2446,-.6992,-.7307;-1.4809,-2.1017,-.7129;-2.1729,-.1333,-1.6147;.0594,-.4804,-1.205; 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 1156.2207 GEPOL Surface-area 867.5908 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01920685 792.08130250 -1650.10050935 -2767.47660815 1117.37609880 -0.07486217 -1710.72534342 852.70613657 2.00623083 51.000014508270 51.000014508270 102.000029016540 -54.241702555137 -4.634072449984 -58.875775005121 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 -681.5414 -681.5070 -681.3087 -531.3959 -530.6043 -530.5798 -530.4845 -530.3826 -530.2085 -530.2066 -191.8543 -35.4058 -34.1556 -34.0254 -31.8763 -30.7529 -30.5875 -30.3662 -30.2507 -29.9506 -29.8481 -17.3221 -17.1974 -17.0035 -16.3123 -16.2636 -16.2144 -16.1887 -15.8850 -15.7215 -15.0382 -14.8838 -13.5920 -13.1242 -12.9985 -12.8732 -12.6458 -12.5305 -12.4236 -12.2839 -12.1935 -11.8293 -11.7985 -11.3371 -11.0502 -10.5381 -10.4030 -10.3827 -10.2014 -10.0934 -10.0430 2.8999 3.6664 4.4934 4.5963 4.8058 5.3390 6.3065 6.5618 6.9602 7.6040 8.0205 8.4360 8.6840 9.1433 9.5656 9.7726 10.3624 10.6692 12.7520 13.3917 13.6512 15.2074 21.0055 21.4787 22.5985 22.9558 23.2560 23.6002 24.1244 24.4834 25.0394 25.1125 25.6947 25.9192 26.0761 26.7414 26.9295 27.0947 27.4564 27.8358 28.1601 28.5907 28.8467 29.3932 29.9486 30.5200 31.0877 31.3350 31.4889 31.7694 32.0390 32.0717 32.3982 32.7064 32.9311 33.0753 33.2503 33.3731 33.9297 34.2338 34.6913 34.8829 35.2266 35.6054 36.0373 36.5384 36.9847 37.4987 37.6351 38.5150 40.1794 40.8535 41.4845 41.5769 44.8648 46.1701 46.4823 46.8587 46.9376 47.5039 47.7470 47.9273 47.9836 48.0919 48.1494 48.2521 48.3792 48.4651 48.5821 48.7855 48.9006 49.0232 49.1348 49.2070 49.2360 49.4888 49.7446 50.0721 50.5304 51.3033 51.8088 51.9574 52.8465 53.2027 53.7253 53.8154 54.8968 56.7420 62.7244 65.2317 66.0357 66.4389 67.3586 67.8344 68.6463 68.7335 69.0349 71.1381 72.6153 73.2430 73.7989 74.4262 74.7823 74.9164 75.5697 78.6423 79.0722 84.0174 87.2196 88.9095 89.2796 270.6320 688.1335 689.1097 692.1359 693.2442 695.2509 696.2921 698.5782 890.4123 890.9275 898.6640 -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 -0.911721 0.502549 0.505778 0.478253 -0.879021 0.473001 -0.767872 0.522354 0.473109 0.483877 -0.906039 0.471322 -0.910887 0.460234 0.465879 -0.900841 0.475612 0.477762 -0.897027 0.472268 0.467284 0.694945 -0.421451 -0.410269 -0.419100 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 8.9117 0.4975 0.4942 0.5217 8.8790 0.5270 8.7679 0.4776 0.5269 0.5161 8.9060 0.5287 8.9109 0.5398 0.5341 8.9008 0.5244 0.5222 8.8970 0.5277 0.5327 4.3051 9.4215 9.4103 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 -0.9117 0.5025 0.5058 0.4783 -0.8790 0.4730 -0.7679 0.5224 0.4731 0.4839 -0.9060 0.4713 -0.9109 0.4602 0.4659 -0.9008 0.4756 0.4778 -0.8970 0.4723 0.4673 0.6949 -0.4215 -0.4103 -0.4191 1.6717 0.7738 0.7719 0.7962 1.6801 0.7821 1.8755 0.7510 0.7620 0.7465 1.6640 0.7648 1.6398 0.7763 0.8094 1.6718 0.7589 0.7960 1.6534 0.7915 0.7667 3.6736 0.9850 0.9890 0.9771 1.6717 0.7738 0.7719 0.7962 1.6801 0.7821 1.8755 0.7510 0.7620 0.7465 1.6640 0.7648 1.6398 0.7763 0.8094 1.6718 0.7589 0.7960 1.6534 0.7915 0.7667 3.6736 0.9850 0.9890 0.9771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5261 0.5239 0.5537 0.2461 0.2457 0.6194 0.1761 0.7233 0.7601 0.1618 0.1907 0.7371 0.9022 0.7602 0.7668 0.6544 0.1557 0.7589 0.6333 0.6981 0.7678 0.8616 0.9505 0.8764 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 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009580366 -857.946923572237 11.08997 -11.02108 0.06889 7.52148 -6.12370 1.39778 9.23939 -8.23163 1.00776 1.72456 4.38349 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:.2992,1.6066,1.5176;1.2151,1.1341,1.3904;.3008,2.4743,.9492;2.1483,-.5644,1.4589;.0389,2.4524,-2.2511;.193,1.5408,-1.9745;-1.3335,-.1341,.6032;-.3961,.964,1.1414;-.9021,2.4762,-2.4556;-2.235,-.0651,.9343;2.4549,.3486,1.2035;2.598,.3046,.2511;1.4617,-1.9751,1.9708;.5938,-1.6902,2.2756;1.2664,-2.5825,1.2218;.3119,3.6887,.1091;1.2026,4.0561,.1402;.2174,3.313,-.8019;.7865,-3.6852,-.0379;.0126,-3.2095,-.3721;.4151,-4.413,.4712;-1.2461,-.6978,-.7306;-1.4822,-2.0996,-.714;-2.1739,-.1312,-1.6131;.0585,-.4787,-1.2049; 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 792.1698985609 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 2.076e-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:.2992,1.6066,1.5176;1.2151,1.1341,1.3904;.3008,2.4743,.9492;2.1483,-.5644,1.4589;.0389,2.4524,-2.2511;.193,1.5408,-1.9745;-1.3335,-.1341,.6032;-.3961,.964,1.1414;-.9021,2.4762,-2.4556;-2.235,-.0651,.9343;2.4549,.3486,1.2035;2.598,.3046,.2511;1.4617,-1.9751,1.9708;.5938,-1.6902,2.2756;1.2664,-2.5825,1.2218;.3119,3.6887,.1091;1.2026,4.0561,.1402;.2174,3.313,-.8019;.7865,-3.6852,-.0379;.0126,-3.2095,-.3721;.4151,-4.413,.4712;-1.2461,-.6978,-.7306;-1.4822,-2.0996,-.714;-2.1739,-.1312,-1.6131;.0585,-.4787,-1.2049; 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 1156.1778 GEPOL Surface-area 867.4544 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01937285 792.16989856 -1650.18927142 -2767.66164459 1117.47237317 -0.07481619 -1710.72818622 852.70881337 2.00622787 51.000018930333 51.000018930333 102.000037860666 -54.241564136753 -4.634083937714 -58.875648074467 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 -681.5249 -681.5116 -681.3244 -531.4027 -530.6098 -530.5826 -530.5008 -530.3847 -530.2121 -530.2033 -191.8525 -35.4095 -34.1527 -34.0354 -31.8803 -30.7524 -30.5872 -30.3663 -30.2508 -29.9503 -29.8492 -17.3239 -17.1983 -17.0054 -16.3129 -16.2706 -16.2105 -16.1870 -15.8885 -15.7219 -15.0425 -14.8849 -13.5941 -13.1260 -13.0019 -12.8751 -12.6450 -12.5311 -12.4287 -12.2867 -12.1906 -11.8280 -11.7995 -11.3398 -11.0514 -10.5406 -10.4089 -10.3833 -10.1999 -10.0930 -10.0427 2.8992 3.6666 4.4916 4.5950 4.8058 5.3359 6.3114 6.5589 6.9598 7.6079 8.0160 8.4325 8.6807 9.1516 9.5611 9.7740 10.3594 10.6671 12.7594 13.4021 13.6527 15.2128 21.0062 21.4793 22.5946 22.9582 23.2566 23.6016 24.1215 24.4839 25.0414 25.1092 25.6901 25.9168 26.0832 26.7391 26.9296 27.0879 27.4606 27.8338 28.1604 28.5870 28.8443 29.3945 29.9446 30.5237 31.0878 31.3437 31.4788 31.7730 32.0294 32.0682 32.3989 32.6983 32.9313 33.0760 33.2475 33.3743 33.9253 34.2340 34.6893 34.8796 35.2328 35.6011 36.0378 36.5370 36.9827 37.5023 37.6361 38.5114 40.1853 40.8522 41.5016 41.5649 44.8770 46.1737 46.4898 46.8596 46.9336 47.5094 47.7427 47.9276 47.9821 48.0894 48.1502 48.2505 48.3799 48.4668 48.5817 48.7824 48.9002 49.0240 49.1315 49.2037 49.2460 49.4945 49.7577 50.0748 50.5531 51.3054 51.8168 51.9638 52.8459 53.2155 53.7197 53.8142 54.8968 56.7396 62.7411 65.2467 66.0489 66.4491 67.3546 67.8413 68.6332 68.7247 69.0155 71.1447 72.6169 73.2334 73.7848 74.4186 74.7749 74.9343 75.5619 78.6308 79.0804 84.0332 87.2447 88.9172 89.2950 270.6556 688.1320 689.1165 692.1248 693.2422 695.2485 696.2701 698.5712 890.4147 890.9402 898.6742 -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 -0.911606 0.502627 0.505781 0.478228 -0.879300 0.473046 -0.767679 0.522281 0.473026 0.483828 -0.905957 0.471438 -0.911014 0.460259 0.465857 -0.900843 0.475599 0.477715 -0.896981 0.472258 0.467298 0.694317 -0.421077 -0.409709 -0.419394 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 8.9116 0.4974 0.4942 0.5218 8.8793 0.5270 8.7677 0.4777 0.5270 0.5162 8.9060 0.5286 8.9110 0.5397 0.5341 8.9008 0.5244 0.5223 8.8970 0.5277 0.5327 4.3057 9.4211 9.4097 9.4194 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 -0.9116 0.5026 0.5058 0.4782 -0.8793 0.4730 -0.7677 0.5223 0.4730 0.4838 -0.9060 0.4714 -0.9110 0.4603 0.4659 -0.9008 0.4756 0.4777 -0.8970 0.4723 0.4673 0.6943 -0.4211 -0.4097 -0.4194 1.6719 0.7737 0.7719 0.7963 1.6797 0.7823 1.8757 0.7511 0.7621 0.7465 1.6641 0.7647 1.6396 0.7763 0.8094 1.6718 0.7589 0.7960 1.6534 0.7914 0.7667 3.6744 0.9854 0.9897 0.9768 1.6719 0.7737 0.7719 0.7963 1.6797 0.7823 1.8757 0.7511 0.7621 0.7465 1.6641 0.7647 1.6396 0.7763 0.8094 1.6718 0.7589 0.7960 1.6534 0.7914 0.7667 3.6744 0.9854 0.9897 0.9768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5258 0.5240 0.5540 0.2462 0.2456 0.6196 0.1759 0.7228 0.7602 0.1618 0.1906 0.7372 0.9025 0.7600 0.7667 0.6545 0.1556 0.7589 0.6334 0.6982 0.7679 0.8623 0.9513 0.8754 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 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009581341 -857.947042613782 11.09639 -11.03203 0.06437 7.50111 -6.11578 1.38533 9.24017 -8.22865 1.01151 1.71652 4.36305 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:.2982,1.6071,1.5189;1.2145,1.1334,1.3963;.3033,2.4745,.9508;2.1467,-.5638,1.4551;.0408,2.4497,-2.2505;.1977,1.5377,-1.9759;-1.3347,-.1333,.6036;-.3959,.9659,1.1392;-.9001,2.4717,-2.4552;-2.2361,-.0641,.9347;2.4539,.3496,1.2035;2.5971,.3098,.2509;1.4631,-1.9764,1.9699;.5963,-1.6903,2.2773;1.266,-2.5814,1.2198;.3109,3.6882,.1088;1.2014,4.0563,.1391;.2167,3.3117,-.8017;.7877,-3.6876,-.0398;.0151,-3.2098,-.374;.4128,-4.413,.4707;-1.2482,-.6969,-.7299;-1.4837,-2.098,-.7137;-2.1752,-.1304,-1.6117;.0573,-.4776,-1.2042; 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 792.1633256950 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 2.074e-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:.2982,1.6071,1.5189;1.2145,1.1334,1.3963;.3033,2.4745,.9508;2.1467,-.5638,1.4551;.0408,2.4497,-2.2505;.1977,1.5377,-1.9759;-1.3347,-.1333,.6036;-.3959,.9659,1.1392;-.9001,2.4717,-2.4552;-2.2361,-.0641,.9347;2.4539,.3496,1.2035;2.5971,.3098,.2509;1.4631,-1.9764,1.9699;.5963,-1.6903,2.2773;1.266,-2.5814,1.2198;.3109,3.6882,.1088;1.2014,4.0563,.1391;.2167,3.3117,-.8017;.7877,-3.6876,-.0398;.0151,-3.2098,-.374;.4128,-4.413,.4707;-1.2482,-.6969,-.7299;-1.4837,-2.098,-.7137;-2.1752,-.1304,-1.6117;.0573,-.4776,-1.2042; 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 1156.1360 GEPOL Surface-area 867.5717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01932058 792.16332569 -1650.18264627 -2767.64360221 1117.46095594 -0.07486822 -1710.72941136 852.71009078 2.00622630 51.000015416602 51.000015416602 102.000030833205 -54.241940402833 -4.634085013481 -58.876025416314 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 -681.5236 -681.5069 -681.3195 -531.4023 -530.6097 -530.5780 -530.4954 -530.3879 -530.2063 -530.2013 -191.8454 -35.4099 -34.1485 -34.0388 -31.8830 -30.7506 -30.5863 -30.3666 -30.2497 -29.9498 -29.8492 -17.3230 -17.1986 -17.0080 -16.3104 -16.2718 -16.2069 -16.1848 -15.8904 -15.7221 -15.0429 -14.8843 -13.5933 -13.1260 -12.9966 -12.8752 -12.6428 -12.5315 -12.4285 -12.2845 -12.1916 -11.8255 -11.7992 -11.3386 -11.0515 -10.5389 -10.4077 -10.3816 -10.2016 -10.0920 -10.0425 2.8983 3.6657 4.4892 4.5955 4.8070 5.3332 6.3124 6.5571 6.9591 7.6056 8.0146 8.4360 8.6836 9.1457 9.5630 9.7681 10.3612 10.6697 12.7683 13.4118 13.6620 15.2205 21.0057 21.4805 22.5983 22.9622 23.2644 23.5978 24.1222 24.4808 25.0439 25.1121 25.6907 25.9173 26.0863 26.7408 26.9362 27.0871 27.4617 27.8329 28.1649 28.5877 28.8465 29.3829 29.9448 30.5306 31.0879 31.3382 31.4769 31.7654 32.0274 32.0639 32.3982 32.6925 32.9290 33.0777 33.2499 33.3721 33.9268 34.2291 34.6884 34.8786 35.2310 35.5995 36.0388 36.5421 36.9893 37.5058 37.6375 38.5136 40.1855 40.8581 41.5043 41.5754 44.8865 46.1840 46.4968 46.8559 46.9326 47.5096 47.7489 47.9254 47.9814 48.0895 48.1509 48.2478 48.3811 48.4685 48.5840 48.7842 48.9030 49.0312 49.1322 49.2058 49.2579 49.5007 49.7514 50.0739 50.5472 51.3118 51.8199 51.9708 52.8400 53.2159 53.7345 53.8134 54.9078 56.7474 62.7604 65.2538 66.0625 66.4583 67.3357 67.8524 68.6227 68.7270 69.0128 71.1618 72.6193 73.2324 73.7596 74.4056 74.7816 74.9193 75.5416 78.6260 79.0756 84.0361 87.2703 88.9268 89.3094 270.6745 688.1287 689.1110 692.1243 693.2343 695.2503 696.2754 698.5683 890.4122 890.9643 898.6865 -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 -0.911510 0.502654 0.505761 0.478304 -0.879433 0.472990 -0.767519 0.522310 0.473044 0.483768 -0.905792 0.471488 -0.910962 0.460244 0.465850 -0.900845 0.475555 0.477644 -0.896874 0.472139 0.467318 0.693484 -0.420600 -0.408883 -0.420134 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 8.9115 0.4973 0.4942 0.5217 8.8794 0.5270 8.7675 0.4777 0.5270 0.5162 8.9058 0.5285 8.9110 0.5398 0.5342 8.9008 0.5244 0.5224 8.8969 0.5279 0.5327 4.3065 9.4206 9.4089 9.4201 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 -0.9115 0.5027 0.5058 0.4783 -0.8794 0.4730 -0.7675 0.5223 0.4730 0.4838 -0.9058 0.4715 -0.9110 0.4602 0.4658 -0.9008 0.4756 0.4776 -0.8969 0.4721 0.4673 0.6935 -0.4206 -0.4089 -0.4201 1.6720 0.7736 0.7720 0.7962 1.6795 0.7825 1.8759 0.7511 0.7621 0.7465 1.6644 0.7647 1.6396 0.7763 0.8094 1.6717 0.7590 0.7961 1.6535 0.7914 0.7667 3.6754 0.9858 0.9908 0.9757 1.6720 0.7736 0.7720 0.7962 1.6795 0.7825 1.8759 0.7511 0.7621 0.7465 1.6644 0.7647 1.6396 0.7763 0.8094 1.6717 0.7590 0.7961 1.6535 0.7914 0.7667 3.6754 0.9858 0.9908 0.9757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5257 0.5242 0.5542 0.2464 0.2454 0.6198 0.1757 0.7226 0.7601 0.1618 0.1904 0.7372 0.9029 0.7600 0.7668 0.6548 0.1554 0.7589 0.6335 0.6987 0.7679 0.8633 0.9524 0.8740 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 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009580344 -857.946990804091 11.11137 -11.04248 0.06889 7.49706 -6.10621 1.39085 9.23249 -8.22178 1.01071 1.72068 4.37362 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:.2982,1.6078,1.52;1.2143,1.1348,1.3926;.2999,2.4749,.9515;2.1472,-.5623,1.4555;.044,2.446,-2.2499;.1992,1.534,-1.9749;-1.3362,-.1322,.6047;-.3971,.9666,1.1431;-.8967,2.4695,-2.4556;-2.2378,-.0632,.9355;2.4532,.351,1.2027;2.5971,.31,.2502;1.4631,-1.976,1.9697;.596,-1.6902,2.2759;1.2675,-2.5823,1.2202;.3105,3.6883,.1083;1.2015,4.0553,.1395;.2177,3.3106,-.8018;.7889,-3.6877,-.0419;.0156,-3.2108,-.3757;.4146,-4.4135,.4683;-1.2499,-.6957,-.7289;-1.4851,-2.0966,-.7129;-2.1764,-.1292,-1.6106;.0562,-.4763,-1.2033; 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 792.1719944883 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 2.076e-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 0.011 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:.2982,1.6078,1.52;1.2143,1.1348,1.3926;.2999,2.4749,.9515;2.1472,-.5623,1.4555;.044,2.446,-2.2499;.1992,1.534,-1.9749;-1.3362,-.1322,.6047;-.3971,.9666,1.1431;-.8967,2.4695,-2.4556;-2.2378,-.0632,.9355;2.4532,.351,1.2027;2.5971,.31,.2502;1.4631,-1.976,1.9697;.596,-1.6902,2.2759;1.2675,-2.5823,1.2202;.3105,3.6883,.1083;1.2015,4.0553,.1395;.2177,3.3106,-.8018;.7889,-3.6877,-.0419;.0156,-3.2108,-.3757;.4146,-4.4135,.4683;-1.2499,-.6957,-.7289;-1.4851,-2.0966,-.7129;-2.1764,-.1292,-1.6106;.0562,-.4763,-1.2033; 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 1156.1560 GEPOL Surface-area 867.6401 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01941843 792.17199449 -1650.19141292 -2767.66380474 1117.47239182 -0.07481201 -1710.73117119 852.71175276 2.00622445 51.000015890384 51.000015890384 102.000031780769 -54.241835435621 -4.634049086516 -58.875884522137 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 -681.5206 -681.5065 -681.3224 -531.4035 -530.6073 -530.5804 -530.5033 -530.3941 -530.2166 -530.1983 -191.8417 -35.4089 -34.1453 -34.0408 -31.8853 -30.7504 -30.5891 -30.3702 -30.2502 -29.9505 -29.8519 -17.3218 -17.1975 -17.0084 -16.3097 -16.2752 -16.2070 -16.1844 -15.8940 -15.7225 -15.0426 -14.8831 -13.5946 -13.1266 -12.9988 -12.8758 -12.6422 -12.5322 -12.4315 -12.2847 -12.1934 -11.8240 -11.7991 -11.3389 -11.0510 -10.5406 -10.4114 -10.3806 -10.2037 -10.0933 -10.0440 2.8984 3.6659 4.4890 4.5945 4.8073 5.3333 6.3161 6.5563 6.9578 7.6077 8.0103 8.4333 8.6838 9.1432 9.5563 9.7662 10.3584 10.6605 12.7724 13.4146 13.6611 15.2177 21.0049 21.4803 22.5965 22.9662 23.2659 23.6004 24.1206 24.4815 25.0471 25.1105 25.6906 25.9170 26.0906 26.7411 26.9384 27.0873 27.4656 27.8335 28.1652 28.5868 28.8435 29.3830 29.9421 30.5416 31.0852 31.3434 31.4749 31.7611 32.0222 32.0626 32.3989 32.6897 32.9296 33.0779 33.2477 33.3751 33.9228 34.2272 34.6857 34.8761 35.2301 35.5952 36.0391 36.5409 36.9866 37.5069 37.6355 38.5139 40.1861 40.8584 41.5144 41.5677 44.8885 46.1852 46.4972 46.8548 46.9288 47.5099 47.7430 47.9249 47.9790 48.0846 48.1528 48.2469 48.3794 48.4654 48.5821 48.7794 48.9031 49.0305 49.1298 49.2013 49.2611 49.5016 49.7508 50.0675 50.5566 51.3086 51.8226 51.9746 52.8349 53.2182 53.7301 53.8138 54.9040 56.7424 62.7630 65.2625 66.0722 66.4575 67.3232 67.8510 68.6134 68.7179 69.0104 71.1628 72.6292 73.2230 73.7485 74.3968 74.7701 74.9018 75.5345 78.6171 79.0846 84.0360 87.2742 88.9288 89.3115 270.6810 688.1197 689.1106 692.1112 693.2267 695.2449 696.2541 698.5667 890.4059 890.9684 898.6816 -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 -0.911360 0.502774 0.505711 0.478287 -0.879611 0.472958 -0.767465 0.522216 0.473002 0.483705 -0.905680 0.471598 -0.910932 0.460289 0.465804 -0.900846 0.475528 0.477620 -0.896725 0.472058 0.467269 0.693305 -0.420352 -0.408527 -0.420627 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 8.9114 0.4972 0.4943 0.5217 8.8796 0.5270 8.7675 0.4778 0.5270 0.5163 8.9057 0.5284 8.9109 0.5397 0.5342 8.9008 0.5245 0.5224 8.8967 0.5279 0.5327 4.3067 9.4204 9.4085 9.4206 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 -0.9114 0.5028 0.5057 0.4783 -0.8796 0.4730 -0.7675 0.5222 0.4730 0.4837 -0.9057 0.4716 -0.9109 0.4603 0.4658 -0.9008 0.4755 0.4776 -0.8967 0.4721 0.4673 0.6933 -0.4204 -0.4085 -0.4206 1.6722 0.7735 0.7721 0.7963 1.6793 0.7827 1.8759 0.7512 0.7621 0.7466 1.6645 0.7646 1.6396 0.7763 0.8095 1.6717 0.7590 0.7962 1.6536 0.7914 0.7667 3.6757 0.9861 0.9913 0.9752 1.6722 0.7735 0.7721 0.7963 1.6793 0.7827 1.8759 0.7512 0.7621 0.7466 1.6645 0.7646 1.6396 0.7763 0.8095 1.6717 0.7590 0.7962 1.6536 0.7914 0.7667 3.6757 0.9861 0.9913 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5254 0.5245 0.5545 0.2465 0.2453 0.6200 0.1756 0.7223 0.7602 0.1617 0.1902 0.7373 0.9031 0.7599 0.7667 0.6551 0.1551 0.7590 0.6336 0.6991 0.7680 0.8640 0.9529 0.8730 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 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009579920 -857.947093425673 11.12241 -11.05217 0.07024 7.48348 -6.09965 1.38383 9.22466 -8.21286 1.01180 1.71571 4.36098 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:.2971,1.6095,1.5221;1.2135,1.1359,1.3962;.3001,2.4755,.9525;2.1495,-.5598,1.4561;.0514,2.4376,-2.2498;.2003,1.527,-1.9667;-1.3386,-.1308,.6069;-.3978,.9688,1.1444;-.8883,2.4646,-2.4597;-2.2401,-.0613,.938;2.4517,.354,1.2007;2.592,.3122,.2478;1.4637,-1.9753,1.969;.5966,-1.6897,2.2748;1.2688,-2.5822,1.2202;.3094,3.688,.1064;1.1998,4.0563,.1386;.2194,3.3077,-.8029;.791,-3.6863,-.0451;.016,-3.2116,-.3774;.4194,-4.4178,.4586;-1.2536,-.694,-.727;-1.4887,-2.0944,-.7118;-2.1798,-.1264,-1.608;.0531,-.4744,-1.2021; 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 792.2021265794 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 2.076e-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:.2971,1.6095,1.5221;1.2135,1.1359,1.3962;.3001,2.4755,.9525;2.1495,-.5598,1.4561;.0514,2.4376,-2.2498;.2003,1.527,-1.9667;-1.3386,-.1308,.6069;-.3978,.9688,1.1444;-.8883,2.4646,-2.4597;-2.2401,-.0613,.938;2.4517,.354,1.2007;2.592,.3122,.2478;1.4637,-1.9753,1.969;.5966,-1.6897,2.2748;1.2688,-2.5822,1.2202;.3094,3.688,.1064;1.1998,4.0563,.1386;.2194,3.3077,-.8029;.791,-3.6863,-.0451;.016,-3.2116,-.3774;.4194,-4.4178,.4586;-1.2536,-.694,-.727;-1.4887,-2.0944,-.7118;-2.1798,-.1264,-1.608;.0531,-.4744,-1.2021; 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 1156.2088 GEPOL Surface-area 867.6344 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01937846 792.20212658 -1650.22150504 -2767.72373495 1117.50222991 -0.07475463 -1710.72906749 852.70968903 2.00622684 51.000021906992 51.000021906992 102.000043813984 -54.241795111230 -4.633990461015 -58.875785572245 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 -681.5235 -681.5058 -681.3229 -531.4067 -530.6013 -530.5780 -530.5062 -530.3912 -530.2093 -530.1978 -191.8443 -35.4089 -34.1444 -34.0429 -31.8881 -30.7475 -30.5884 -30.3712 -30.2486 -29.9499 -29.8528 -17.3206 -17.1967 -17.0104 -16.3070 -16.2767 -16.2046 -16.1810 -15.8951 -15.7224 -15.0429 -14.8830 -13.5949 -13.1254 -12.9999 -12.8768 -12.6415 -12.5339 -12.4336 -12.2852 -12.1905 -11.8239 -11.8004 -11.3407 -11.0516 -10.5398 -10.4131 -10.3782 -10.2031 -10.0926 -10.0426 2.8974 3.6683 4.4894 4.5933 4.8078 5.3327 6.3264 6.5550 6.9563 7.6106 8.0033 8.4297 8.6801 9.1457 9.5491 9.7614 10.3530 10.6608 12.7694 13.4186 13.6547 15.2129 21.0094 21.4773 22.5981 22.9652 23.2721 23.6060 24.1203 24.4788 25.0519 25.1075 25.6905 25.9172 26.0999 26.7416 26.9419 27.0862 27.4753 27.8297 28.1705 28.5845 28.8430 29.3850 29.9406 30.5495 31.0858 31.3516 31.4671 31.7648 32.0142 32.0644 32.3998 32.6831 32.9240 33.0837 33.2508 33.3731 33.9178 34.2271 34.6814 34.8778 35.2370 35.5914 36.0414 36.5392 36.9896 37.5110 37.6298 38.5058 40.1836 40.8518 41.5285 41.5653 44.8860 46.1822 46.4924 46.8513 46.9251 47.5125 47.7417 47.9253 47.9781 48.0815 48.1562 48.2416 48.3829 48.4654 48.5823 48.7778 48.8992 49.0287 49.1244 49.2010 49.2597 49.5027 49.7585 50.0670 50.5762 51.3085 51.8225 51.9876 52.8280 53.2373 53.7348 53.8099 54.9021 56.7327 62.7581 65.2783 66.0905 66.4554 67.3106 67.8477 68.5995 68.7134 68.9942 71.1618 72.6488 73.2101 73.7296 74.3789 74.7558 74.9019 75.4994 78.5971 79.0823 84.0308 87.2791 88.9244 89.3093 270.6741 688.1263 689.1305 692.0959 693.2188 695.2467 696.2267 698.5618 890.3925 890.9729 898.6774 -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 -0.911150 0.502908 0.505650 0.478317 -0.880098 0.472948 -0.767498 0.522156 0.472831 0.483621 -0.905457 0.471763 -0.910861 0.460253 0.465729 -0.900719 0.475460 0.477441 -0.896376 0.471853 0.467224 0.693559 -0.419975 -0.408224 -0.421355 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 8.9111 0.4971 0.4943 0.5217 8.8801 0.5271 8.7675 0.4778 0.5272 0.5164 8.9055 0.5282 8.9109 0.5397 0.5343 8.9007 0.5245 0.5226 8.8964 0.5281 0.5328 4.3064 9.4200 9.4082 9.4214 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 -0.9111 0.5029 0.5057 0.4783 -0.8801 0.4729 -0.7675 0.5222 0.4728 0.4836 -0.9055 0.4718 -0.9109 0.4603 0.4657 -0.9007 0.4755 0.4774 -0.8964 0.4719 0.4672 0.6936 -0.4200 -0.4082 -0.4214 1.6726 0.7733 0.7722 0.7963 1.6787 0.7831 1.8759 0.7514 0.7623 0.7466 1.6650 0.7645 1.6396 0.7763 0.8095 1.6719 0.7590 0.7964 1.6538 0.7914 0.7667 3.6753 0.9865 0.9917 0.9745 1.6726 0.7733 0.7722 0.7963 1.6787 0.7831 1.8759 0.7514 0.7623 0.7466 1.6650 0.7645 1.6396 0.7763 0.8095 1.6719 0.7590 0.7964 1.6538 0.7914 0.7667 3.6753 0.9865 0.9917 0.9745 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5250 0.5248 0.5549 0.2466 0.2451 0.6204 0.1752 0.7214 0.7603 0.1616 0.1899 0.7373 0.9033 0.7597 0.7667 0.6556 0.1547 0.7590 0.6339 0.6998 0.7680 0.8652 0.9534 0.8708 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 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009581033 -857.947036303418 11.15185 -11.07471 0.07714 7.46178 -6.08975 1.37203 9.21194 -8.19497 1.01697 1.70957 4.34539 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:.2969,1.6104,1.5231;1.2129,1.1366,1.394;.2986,2.4762,.9531;2.1466,-.5595,1.453;.0551,2.4335,-2.249;.2024,1.523,-1.9646;-1.3401,-.1301,.6089;-.3993,.9697,1.1475;-.8839,2.4607,-2.4621;-2.2415,-.0605,.9401;2.4507,.3546,1.2014;2.592,.3155,.2485;1.4641,-1.9758,1.9684;.5971,-1.69,2.2745;1.2683,-2.5812,1.2187;.3093,3.6882,.1053;1.1997,4.0564,.1382;.2207,3.3062,-.8034;.7927,-3.686,-.0473;.0181,-3.2102,-.3789;.4212,-4.419,.4543;-1.2553,-.6932,-.7252;-1.4903,-2.0938,-.7104;-2.1818,-.1251,-1.6062;.0513,-.4735,-1.2005; 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 792.2211218034 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 2.079e-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 0.027 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:.2969,1.6104,1.5231;1.2129,1.1366,1.394;.2986,2.4762,.9531;2.1466,-.5595,1.453;.0551,2.4335,-2.249;.2024,1.523,-1.9646;-1.3401,-.1301,.6089;-.3993,.9697,1.1475;-.8839,2.4607,-2.4621;-2.2415,-.0605,.9401;2.4507,.3546,1.2014;2.592,.3155,.2485;1.4641,-1.9758,1.9684;.5971,-1.69,2.2745;1.2683,-2.5812,1.2187;.3093,3.6882,.1053;1.1997,4.0564,.1382;.2207,3.3062,-.8034;.7927,-3.686,-.0473;.0181,-3.2102,-.3789;.4212,-4.419,.4543;-1.2553,-.6932,-.7252;-1.4903,-2.0938,-.7104;-2.1818,-.1251,-1.6062;.0513,-.4735,-1.2005; 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 1156.1716 GEPOL Surface-area 867.5795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01940237 792.22112180 -1650.24052417 -2767.75581941 1117.51529524 -0.07481517 -1710.72797048 852.70856812 2.00622819 51.000021648778 51.000021648778 102.000043297557 -54.241650392947 -4.633963831947 -58.875614224894 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 -681.5266 -681.5056 -681.3206 -531.4056 -530.6034 -530.5802 -530.5050 -530.3917 -530.2089 -530.1981 -191.8452 -35.4081 -34.1452 -34.0412 -31.8879 -30.7476 -30.5891 -30.3718 -30.2487 -29.9495 -29.8529 -17.3197 -17.1953 -17.0088 -16.3070 -16.2767 -16.2047 -16.1802 -15.8938 -15.7225 -15.0422 -14.8828 -13.5947 -13.1262 -12.9984 -12.8767 -12.6412 -12.5341 -12.4340 -12.2849 -12.1922 -11.8239 -11.8012 -11.3411 -11.0509 -10.5405 -10.4135 -10.3782 -10.2047 -10.0926 -10.0437 2.8970 3.6690 4.4892 4.5923 4.8084 5.3318 6.3293 6.5545 6.9544 7.6081 8.0028 8.4317 8.6818 9.1454 9.5470 9.7596 10.3517 10.6581 12.7701 13.4160 13.6513 15.2093 21.0100 21.4745 22.5956 22.9662 23.2723 23.6070 24.1224 24.4787 25.0543 25.1123 25.6904 25.9173 26.1031 26.7407 26.9428 27.0883 27.4769 27.8332 28.1750 28.5872 28.8420 29.3832 29.9399 30.5582 31.0864 31.3538 31.4690 31.7692 32.0143 32.0655 32.4019 32.6839 32.9237 33.0841 33.2495 33.3741 33.9195 34.2213 34.6784 34.8754 35.2303 35.5869 36.0404 36.5369 36.9883 37.5107 37.6235 38.5109 40.1852 40.8488 41.5314 41.5677 44.8840 46.1781 46.4880 46.8500 46.9239 47.5112 47.7414 47.9243 47.9786 48.0821 48.1568 48.2429 48.3828 48.4634 48.5813 48.7772 48.8993 49.0264 49.1266 49.1974 49.2553 49.5007 49.7596 50.0647 50.5852 51.3050 51.8219 51.9902 52.8246 53.2373 53.7339 53.8086 54.9025 56.7337 62.7542 65.2840 66.0993 66.4514 67.3021 67.8436 68.6018 68.7118 69.0054 71.1564 72.6555 73.2034 73.7157 74.3701 74.7539 74.8965 75.4985 78.5795 79.0816 84.0295 87.2756 88.9221 89.3036 270.6693 688.1248 689.1336 692.0969 693.2197 695.2437 696.2438 698.5637 890.3885 890.9684 898.6721 -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 -0.911052 0.502921 0.505625 0.478336 -0.880275 0.472950 -0.767524 0.522084 0.472804 0.483602 -0.905348 0.471785 -0.910800 0.460260 0.465715 -0.900786 0.475450 0.477450 -0.896337 0.471830 0.467248 0.693780 -0.420016 -0.408392 -0.421310 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 8.9111 0.4971 0.4944 0.5217 8.8803 0.5270 8.7675 0.4779 0.5272 0.5164 8.9053 0.5282 8.9108 0.5397 0.5343 8.9008 0.5245 0.5226 8.8963 0.5282 0.5328 4.3062 9.4200 9.4084 9.4213 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 -0.9111 0.5029 0.5056 0.4783 -0.8803 0.4730 -0.7675 0.5221 0.4728 0.4836 -0.9053 0.4718 -0.9108 0.4603 0.4657 -0.9008 0.4755 0.4774 -0.8963 0.4718 0.4672 0.6938 -0.4200 -0.4084 -0.4213 1.6728 0.7732 0.7723 0.7963 1.6785 0.7833 1.8759 0.7515 0.7623 0.7467 1.6651 0.7644 1.6397 0.7763 0.8095 1.6718 0.7590 0.7963 1.6537 0.7914 0.7667 3.6750 0.9864 0.9915 0.9746 1.6728 0.7732 0.7723 0.7963 1.6785 0.7833 1.8759 0.7515 0.7623 0.7467 1.6651 0.7644 1.6397 0.7763 0.8095 1.6718 0.7590 0.7963 1.6537 0.7914 0.7667 3.6750 0.9864 0.9915 0.9746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5248 0.5250 0.5551 0.2468 0.2450 0.6204 0.1752 0.7211 0.7604 0.1616 0.1898 0.7373 0.9033 0.7597 0.7668 0.6557 0.1546 0.7590 0.6339 0.7000 0.7680 0.8654 0.9531 0.8705 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 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009582512 -857.947053674271 11.16525 -11.08718 0.07807 7.45548 -6.08406 1.37142 9.19320 -8.18295 1.01024 1.70513 4.33411 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:.2969,1.6104,1.5231;1.2129,1.1366,1.394;.2986,2.4762,.9531;2.1466,-.5595,1.453;.0551,2.4335,-2.249;.2024,1.523,-1.9646;-1.3401,-.1301,.6089;-.3993,.9697,1.1475;-.8839,2.4607,-2.4621;-2.2415,-.0605,.9401;2.4507,.3546,1.2014;2.592,.3155,.2485;1.4641,-1.9758,1.9684;.5971,-1.69,2.2745;1.2683,-2.5812,1.2187;.3093,3.6882,.1053;1.1997,4.0564,.1382;.2207,3.3062,-.8034;.7927,-3.686,-.0473;.0181,-3.2102,-.3789;.4212,-4.419,.4543;-1.2553,-.6932,-.7252;-1.4903,-2.0938,-.7104;-2.1818,-.1251,-1.6062;.0513,-.4735,-1.2005; 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 792.2211218034 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 2.079e-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 0.011 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:.2969,1.6104,1.5231;1.2129,1.1366,1.394;.2986,2.4762,.9531;2.1466,-.5595,1.453;.0551,2.4335,-2.249;.2024,1.523,-1.9646;-1.3401,-.1301,.6089;-.3993,.9697,1.1475;-.8839,2.4607,-2.4621;-2.2415,-.0605,.9401;2.4507,.3546,1.2014;2.592,.3155,.2485;1.4641,-1.9758,1.9684;.5971,-1.69,2.2745;1.2683,-2.5812,1.2187;.3093,3.6882,.1053;1.1997,4.0564,.1382;.2207,3.3062,-.8034;.7927,-3.686,-.0473;.0181,-3.2102,-.3789;.4212,-4.419,.4543;-1.2553,-.6932,-.7252;-1.4903,-2.0938,-.7104;-2.1818,-.1251,-1.6062;.0513,-.4735,-1.2005; 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 1156.1716 GEPOL Surface-area 867.5795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01942600 792.22112180 -1650.24054780 -2767.75617932 1117.51563152 -0.07480540 -1710.72845910 852.70903310 2.00622767 51.000021645414 51.000021645414 102.000043290828 -54.241623917378 -4.633962316015 -58.875586233393 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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25.6900 25.9173 26.1029 26.7413 26.9425 27.0879 27.4767 27.8331 28.1749 28.5873 28.8420 29.3828 29.9397 30.5584 31.0867 31.3539 31.4689 31.7689 32.0140 32.0652 32.4020 32.6840 32.9237 33.0840 33.2492 33.3742 33.9193 34.2211 34.6783 34.8749 35.2301 35.5864 36.0402 36.5369 36.9882 37.5106 37.6233 38.5108 40.1848 40.8487 41.5313 41.5679 44.8836 46.1779 46.4878 46.8495 46.9231 47.5119 47.7410 47.9247 47.9782 48.0814 48.1576 48.2422 48.3835 48.4630 48.5812 48.7765 48.8989 49.0263 49.1258 49.1979 49.2553 49.5006 49.7596 50.0641 50.5851 51.3049 51.8216 51.9902 52.8243 53.2370 53.7341 53.8085 54.9020 56.7336 62.7538 65.2842 66.0995 66.4513 67.3017 67.8432 68.6011 68.7123 69.0046 71.1559 72.6565 73.2030 73.7155 74.3700 74.7540 74.8958 75.4977 78.5792 79.0808 84.0292 87.2752 88.9217 89.3033 270.6684 688.1238 689.1352 692.0962 693.2186 695.2452 696.2417 698.5613 890.3895 890.9670 898.6720 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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