Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4237,-.3236,.2676;.644,2.5938,.1023;-.0215,2.9061,-.5572;.544,-2.6854,2.4093;.3255,-3.2847,1.6862;.1944,2.6442,.954;-.2198,-2.0999,2.4621;.7884,.1304,-.414;.7452,1.1396,-.193;-1.2248,3.1926,-1.7543;-.7409,3.3681,-2.5694;-1.5189,2.2789,-1.8489;2.3093,-.9812,1.2523;2.5236,-.3169,1.9178;1.7264,-1.6262,1.7161;-.5474,-.5424,-.5922;-.3029,-1.8761,-.8884;-1.3131,-.4388,.5645;-1.1916,.0913,-1.651; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 550.1693248313 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 2.134e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4237,-.3236,.2676;.644,2.5938,.1023;-.0215,2.9061,-.5572;.544,-2.6854,2.4093;.3255,-3.2847,1.6862;.1944,2.6442,.954;-.2198,-2.0999,2.4621;.7884,.1304,-.414;.7452,1.1396,-.193;-1.2248,3.1926,-1.7543;-.7409,3.3681,-2.5694;-1.5189,2.2789,-1.8489;2.3093,-.9812,1.2523;2.5236,-.3169,1.9178;1.7264,-1.6262,1.7161;-.5474,-.5424,-.5922;-.3029,-1.8761,-.8884;-1.3131,-.4388,.5645;-1.1916,.0913,-1.651; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1365 GEPOL Volume 940.5224 GEPOL Surface-area 708.4483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43749663 550.16932483 -1255.60682146 -2074.65173855 819.04491709 -0.06284356 -1406.55229723 701.11480061 2.00616546 41.000069386787 41.000069386787 82.000138773575 -44.220229309665 -3.736931661668 -47.957160971333 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7310 -681.5921 -681.5876 -531.1714 -530.6438 -530.6352 -530.6167 -530.5909 -192.2490 -35.6968 -34.4173 -34.3234 -31.4984 -30.7975 -30.6478 -30.3510 -30.1826 -17.6732 -17.3594 -16.3585 -16.3084 -16.1948 -16.1797 -15.9718 -15.2983 -15.0386 -13.4843 -13.0954 -13.0570 -12.7763 -12.6533 -12.4865 -12.3837 -12.0863 -11.9269 -11.5315 -11.3641 -10.5383 -10.4552 -10.3759 -10.3470 3.1615 3.5668 4.6169 5.0188 5.8735 5.9522 6.8625 7.1785 7.8281 8.3021 8.5484 8.7142 10.0760 10.3930 11.3360 13.0300 13.7900 14.9287 21.9950 22.2872 22.9245 23.3725 23.9683 24.8033 25.0850 25.3039 25.5121 26.4570 26.6900 27.0425 27.5491 28.1078 28.7978 29.4347 29.8189 30.3412 30.7982 30.9964 31.2061 31.6639 32.0533 32.1612 32.7255 32.8885 32.9960 33.5267 33.8706 34.0212 34.2835 34.7807 35.3977 36.1003 36.4339 36.6282 36.9818 37.4034 38.1718 40.2358 40.6564 42.0030 45.0026 45.9736 46.2927 47.1191 47.4431 47.7005 47.8122 47.8622 47.9966 48.1742 48.2885 48.3407 48.4850 48.6544 48.7224 48.9741 49.0815 49.2787 49.5121 51.8620 52.2308 52.5502 52.8746 53.5110 55.2794 56.9625 60.1372 64.9276 65.2707 66.8340 67.3153 68.2728 68.6653 69.2993 69.9592 72.4763 72.6977 74.2672 74.5052 76.4065 80.0237 82.3722 87.9174 88.9148 89.0156 270.2214 687.2290 688.5862 693.2759 695.1309 698.5375 890.5551 891.2573 899.2279 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526487 -0.897890 0.475567 -0.866313 0.474459 0.475761 0.473533 -0.818000 0.523920 -0.875329 0.473183 0.468877 -0.899409 0.476171 0.477654 0.701085 -0.395755 -0.397806 -0.396193 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4735 8.8979 0.5244 8.8663 0.5255 0.5242 0.5265 8.8180 0.4761 8.8753 0.5268 0.5311 8.8994 0.5238 0.5223 4.2989 9.3958 9.3978 9.3962 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 5.0000 9.0000 9.0000 9.0000 0.5265 -0.8979 0.4756 -0.8663 0.4745 0.4758 0.4735 -0.8180 0.5239 -0.8753 0.4732 0.4689 -0.8994 0.4762 0.4777 0.7011 -0.3958 -0.3978 -0.3962 0.7434 1.6777 0.7986 1.6941 0.7609 0.7588 0.7648 1.8159 0.7470 1.6813 0.7607 0.7807 1.6742 0.7586 0.7960 3.6714 1.0008 1.0057 1.0069 0.7434 1.6777 0.7986 1.6941 0.7609 0.7588 0.7648 1.8159 0.7470 1.6813 0.7607 0.7807 1.6742 0.7586 0.7960 3.6714 1.0008 1.0057 1.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5030 0.2362 0.6389 0.7582 0.2348 0.1596 0.7581 0.7541 0.1543 0.5067 0.7512 0.7628 0.7367 0.7580 0.6408 0.9631 0.9591 0.9304 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006574607 -705.382479251618 7.44180 -6.84362 0.59819 7.17646 -5.79898 1.37748 6.44389 -5.09560 1.34829 2.01821 5.12988 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4228,-.3266,.2659;.6426,2.5916,.101;-.0253,2.9093,-.5541;.5464,-2.6818,2.4073;.3271,-3.2822,1.6863;.2025,2.657,.9567;-.2207,-2.1015,2.4643;.7852,.1272,-.414;.7383,1.1364,-.1912;-1.2206,3.1979,-1.7568;-.7354,3.3767,-2.5695;-1.5204,2.2873,-1.8596;2.3108,-.9782,1.254;2.5221,-.3161,1.9223;1.7257,-1.6267,1.7131;-.5477,-.5504,-.5921;-.3005,-1.8817,-.8931;-1.3069,-.4523,.5693;-1.2023,.0837,-1.6462; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 549.9949553836 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 2.132e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4228,-.3266,.2659;.6426,2.5916,.101;-.0253,2.9093,-.5541;.5464,-2.6818,2.4073;.3271,-3.2822,1.6863;.2025,2.657,.9567;-.2207,-2.1015,2.4643;.7852,.1272,-.414;.7383,1.1364,-.1912;-1.2206,3.1979,-1.7568;-.7354,3.3767,-2.5695;-1.5204,2.2873,-1.8596;2.3108,-.9782,1.254;2.5221,-.3161,1.9223;1.7257,-1.6267,1.7131;-.5477,-.5504,-.5921;-.3005,-1.8817,-.8931;-1.3069,-.4523,.5693;-1.2023,.0837,-1.6462; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1359 GEPOL Volume 940.3891 GEPOL Surface-area 708.3062 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43748151 549.99495538 -1255.43243689 -2074.33735744 818.90492055 -0.06270200 -1406.55087080 701.11338929 2.00616746 41.000069622089 41.000069622089 82.000139244178 -44.220191670499 -3.736913626687 -47.957105297185 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7247 -681.5887 -681.5857 -531.1699 -530.6472 -530.6252 -530.6207 -530.5889 -192.2448 -35.6902 -34.4072 -34.3226 -31.4914 -30.7975 -30.6545 -30.3505 -30.1799 -17.6675 -17.3594 -16.3526 -16.3023 -16.1975 -16.1854 -15.9691 -15.2955 -15.0339 -13.4895 -13.0986 -13.0549 -12.7747 -12.6539 -12.4796 -12.3785 -12.0806 -11.9236 -11.5274 -11.3545 -10.5374 -10.4581 -10.3747 -10.3474 3.1663 3.5673 4.6171 5.0211 5.8714 5.9526 6.8599 7.1767 7.8156 8.3076 8.5277 8.7263 10.0681 10.4009 11.3448 13.0128 13.7794 14.9324 21.9850 22.3079 22.9218 23.3671 23.9599 24.7917 25.0843 25.3099 25.5016 26.4637 26.7018 27.0554 27.5435 28.1049 28.8118 29.4299 29.8059 30.3352 30.7977 30.9729 31.2056 31.6560 32.0657 32.1820 32.7136 32.8822 32.9991 33.4997 33.8847 34.0275 34.2703 34.7758 35.4020 36.1160 36.4335 36.6353 36.9730 37.4119 38.1937 40.1706 40.6500 41.9723 45.0206 45.9762 46.2953 47.1203 47.4379 47.6911 47.8146 47.8595 48.0037 48.1651 48.2774 48.3318 48.5042 48.6358 48.7174 48.9716 49.0825 49.2744 49.5133 51.8433 52.2281 52.5362 52.8646 53.4824 55.2725 56.9985 60.1543 64.9481 65.2479 66.8419 67.3076 68.3237 68.6770 69.2923 69.9677 72.5060 72.7016 74.2453 74.5266 76.3773 79.9993 82.3787 87.9171 88.9225 88.9861 270.2222 687.2284 688.5634 693.2698 695.1262 698.5321 890.5527 891.2516 899.2317 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526463 -0.898203 0.475818 -0.866010 0.474600 0.475744 0.473498 -0.817897 0.524271 -0.874726 0.473257 0.468738 -0.899921 0.476022 0.477895 0.700951 -0.394988 -0.398010 -0.397502 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4735 8.8982 0.5242 8.8660 0.5254 0.5243 0.5265 8.8179 0.4757 8.8747 0.5267 0.5313 8.8999 0.5240 0.5221 4.2990 9.3950 9.3980 9.3975 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 5.0000 9.0000 9.0000 9.0000 0.5265 -0.8982 0.4758 -0.8660 0.4746 0.4757 0.4735 -0.8179 0.5243 -0.8747 0.4733 0.4687 -0.8999 0.4760 0.4779 0.7010 -0.3950 -0.3980 -0.3975 0.7435 1.6772 0.7982 1.6949 0.7607 0.7588 0.7650 1.8162 0.7465 1.6819 0.7605 0.7804 1.6737 0.7587 0.7957 3.6718 1.0020 1.0051 1.0051 0.7435 1.6772 0.7982 1.6949 0.7607 0.7588 0.7650 1.8162 0.7465 1.6819 0.7605 0.7804 1.6737 0.7587 0.7957 3.6718 1.0020 1.0051 1.0051 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5029 0.2363 0.6387 0.7583 0.2345 0.1594 0.7580 0.7540 0.1549 0.5063 0.7519 0.7627 0.7378 0.7581 0.6398 0.9643 0.9584 0.9298 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006566334 -705.382545123535 7.44262 -6.85110 0.59152 7.25062 -5.85109 1.39953 6.43714 -5.08632 1.35083 2.03306 5.16762 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4183,-.3281,.2687;.6413,2.5872,.0964;-.0288,2.9107,-.5545;.553,-2.678,2.4043;.3309,-3.2788,1.6853;.2179,2.6837,.9585;-.2184,-2.1045,2.4699;.7769,.1217,-.4108;.7233,1.1315,-.188;-1.215,3.2105,-1.7601;-.7255,3.3978,-2.5678;-1.5211,2.304,-1.8783;2.3108,-.9766,1.2562;2.5227,-.3152,1.9246;1.7211,-1.6243,1.7142;-.5494,-.5669,-.59;-.2944,-1.8924,-.9037;-1.3039,-.4838,.5762;-1.2161,.071,-1.6373; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 549.5927424895 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 2.127e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4183,-.3281,.2687;.6413,2.5872,.0964;-.0288,2.9107,-.5545;.553,-2.678,2.4043;.3309,-3.2788,1.6853;.2179,2.6837,.9585;-.2184,-2.1045,2.4699;.7769,.1217,-.4108;.7233,1.1315,-.188;-1.215,3.2105,-1.7601;-.7255,3.3978,-2.5678;-1.5211,2.304,-1.8783;2.3108,-.9766,1.2562;2.5227,-.3152,1.9246;1.7211,-1.6243,1.7142;-.5494,-.5669,-.59;-.2944,-1.8924,-.9037;-1.3039,-.4838,.5762;-1.2161,.071,-1.6373; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1359 GEPOL Volume 940.3035 GEPOL Surface-area 708.0698 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43737682 549.59274249 -1255.03011931 -2073.59356009 818.56344079 -0.06280753 -1406.54790487 701.11052806 2.00617142 41.000069140334 41.000069140334 82.000138280669 -44.219948158821 -3.736904831106 -47.956852989927 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7033 -681.5926 -681.5804 -531.1672 -530.6564 -530.6223 -530.6133 -530.5965 -192.2401 -35.6773 -34.3885 -34.3197 -31.4821 -30.7993 -30.6636 -30.3469 -30.1720 -17.6616 -17.3578 -16.3435 -16.2934 -16.2035 -16.1904 -15.9659 -15.2877 -15.0240 -13.4946 -13.1038 -13.0457 -12.7690 -12.6524 -12.4684 -12.3704 -12.0712 -11.9173 -11.5203 -11.3451 -10.5349 -10.4584 -10.3773 -10.3501 3.1731 3.5624 4.6140 5.0206 5.8603 5.9497 6.8642 7.1701 7.7851 8.3296 8.4960 8.7533 10.0723 10.4038 11.3567 12.9978 13.7597 14.9307 21.9786 22.3402 22.9177 23.3556 23.9452 24.7674 25.0849 25.3145 25.4900 26.4797 26.7093 27.0643 27.5319 28.0997 28.8223 29.4300 29.7820 30.3257 30.7835 30.9383 31.2153 31.6520 32.0720 32.2249 32.7000 32.8710 33.0178 33.4452 33.9147 34.0171 34.2612 34.7771 35.4119 36.1261 36.4358 36.6282 36.9773 37.4296 38.2298 40.0473 40.6515 41.9463 45.0240 45.9687 46.3120 47.1125 47.4290 47.6851 47.8205 47.8658 48.0171 48.1553 48.2617 48.3255 48.5072 48.6095 48.7152 48.9630 49.0935 49.2601 49.5298 51.8081 52.2245 52.5148 52.8516 53.4420 55.2547 57.0266 60.1782 64.9615 65.1938 66.8566 67.2696 68.3962 68.7582 69.2850 69.9709 72.5120 72.6817 74.2347 74.6143 76.3820 79.9886 82.3791 87.9002 88.9331 88.9440 270.2173 687.2209 688.5273 693.2962 695.1607 698.5419 890.5401 891.2404 899.2206 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526150 -0.898870 0.476197 -0.865544 0.475006 0.475849 0.473595 -0.817814 0.524938 -0.873721 0.473524 0.468530 -0.900864 0.475675 0.478336 0.701091 -0.393753 -0.398586 -0.399740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4739 8.8989 0.5238 8.8655 0.5250 0.5242 0.5264 8.8178 0.4751 8.8737 0.5265 0.5315 8.9009 0.5243 0.5217 4.2989 9.3938 9.3986 9.3997 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 5.0000 9.0000 9.0000 9.0000 0.5261 -0.8989 0.4762 -0.8655 0.4750 0.4758 0.4736 -0.8178 0.5249 -0.8737 0.4735 0.4685 -0.9009 0.4757 0.4783 0.7011 -0.3938 -0.3986 -0.3997 0.7439 1.6761 0.7976 1.6962 0.7603 0.7588 0.7651 1.8163 0.7457 1.6829 0.7602 0.7798 1.6725 0.7591 0.7951 3.6718 1.0038 1.0043 1.0015 0.7439 1.6761 0.7976 1.6962 0.7603 0.7588 0.7651 1.8163 0.7457 1.6829 0.7602 0.7798 1.6725 0.7591 0.7951 3.6718 1.0038 1.0043 1.0015 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5028 0.2367 0.6380 0.7583 0.2345 0.1594 0.7576 0.7536 0.1563 0.5052 0.7531 0.7624 0.7397 0.7584 0.6377 0.9662 0.9572 0.9288 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006550448 -705.382591011242 7.45435 -6.86714 0.58721 7.41188 -5.95317 1.45871 6.42796 -5.06726 1.36071 2.07946 5.28558 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4146,-.3285,.2715;.641,2.585,.0919;-.0288,2.9094,-.5587;.5582,-2.678,2.4046;.3352,-3.2782,1.685;.224,2.6925,.9551;-.2147,-2.107,2.4744;.7715,.1195,-.4074;.7168,1.1297,-.1858;-1.2136,3.2171,-1.7615;-.721,3.4119,-2.5659;-1.519,2.3115,-1.8888;2.3093,-.9757,1.2578;2.521,-.3144,1.9263;1.721,-1.625,1.7159;-.5519,-.5734,-.5882;-.2929,-1.8957,-.9105;-1.3059,-.5002,.5794;-1.221,.0692,-1.6316; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 549.4174424568 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 2.123e-02 Time for diagonalization 0.006 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 0.017 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4146,-.3285,.2715;.641,2.585,.0919;-.0288,2.9094,-.5587;.5582,-2.678,2.4046;.3352,-3.2782,1.685;.224,2.6925,.9551;-.2147,-2.107,2.4744;.7715,.1195,-.4074;.7168,1.1297,-.1858;-1.2136,3.2171,-1.7615;-.721,3.4119,-2.5659;-1.519,2.3115,-1.8888;2.3093,-.9757,1.2578;2.521,-.3144,1.9263;1.721,-1.625,1.7159;-.5519,-.5734,-.5882;-.2929,-1.8957,-.9105;-1.3059,-.5002,.5794;-1.221,.0692,-1.6316; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1358 GEPOL Volume 940.2093 GEPOL Surface-area 707.9666 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43733987 549.41744246 -1254.85478233 -2073.26326427 818.40848194 -0.06292243 -1406.54641823 701.10907836 2.00617345 41.000068882175 41.000068882175 82.000137764350 -44.220009524092 -3.736965543592 -47.956975067684 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6828 -681.5972 -681.5790 -531.1579 -530.6683 -530.6158 -530.6015 -530.5988 -192.2378 -35.6717 -34.3817 -34.3171 -31.4776 -30.8012 -30.6662 -30.3444 -30.1681 -17.6612 -17.3563 -16.3442 -16.2925 -16.2077 -16.1934 -15.9643 -15.2835 -15.0200 -13.4941 -13.1051 -13.0385 -12.7654 -12.6504 -12.4636 -12.3663 -12.0665 -11.9144 -11.5170 -11.3408 -10.5333 -10.4571 -10.3781 -10.3483 3.1766 3.5604 4.6146 5.0247 5.8554 5.9463 6.8719 7.1656 7.7729 8.3459 8.4891 8.7671 10.0853 10.4045 11.3651 12.9981 13.7545 14.9279 21.9762 22.3492 22.9141 23.3482 23.9414 24.7561 25.0901 25.3170 25.4883 26.4809 26.7081 27.0576 27.5305 28.1000 28.8197 29.4358 29.7727 30.3256 30.7728 30.9374 31.2221 31.6565 32.0722 32.2431 32.6942 32.8690 33.0337 33.4312 33.9286 34.0081 34.2668 34.7830 35.4129 36.1241 36.4365 36.6258 36.9841 37.4380 38.2435 39.9972 40.6575 41.9581 45.0264 45.9605 46.3203 47.1125 47.4267 47.6870 47.8263 47.8754 48.0198 48.1571 48.2558 48.3227 48.5037 48.6030 48.7192 48.9565 49.1015 49.2542 49.5450 51.7899 52.2225 52.5162 52.8508 53.4316 55.2406 57.0232 60.1895 64.9534 65.1734 66.8594 67.2596 68.4425 68.7883 69.2898 69.9742 72.5057 72.6669 74.2700 74.6654 76.4286 80.0269 82.3775 87.8955 88.9316 88.9388 270.2224 687.2186 688.5188 693.3221 695.1938 698.5581 890.5346 891.2384 899.2134 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.525970 -0.899028 0.476310 -0.865571 0.475297 0.475858 0.473711 -0.817877 0.525209 -0.873382 0.473665 0.468480 -0.901066 0.475463 0.478441 0.700995 -0.393628 -0.398870 -0.399976 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4740 8.8990 0.5237 8.8656 0.5247 0.5241 0.5263 8.8179 0.4748 8.8734 0.5263 0.5315 8.9011 0.5245 0.5216 4.2990 9.3936 9.3989 9.4000 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 5.0000 9.0000 9.0000 9.0000 0.5260 -0.8990 0.4763 -0.8656 0.4753 0.4759 0.4737 -0.8179 0.5252 -0.8734 0.4737 0.4685 -0.9011 0.4755 0.4784 0.7010 -0.3936 -0.3989 -0.4000 0.7441 1.6758 0.7975 1.6964 0.7600 0.7588 0.7650 1.8159 0.7454 1.6834 0.7601 0.7796 1.6721 0.7593 0.7949 3.6719 1.0040 1.0040 1.0009 0.7441 1.6758 0.7975 1.6964 0.7600 0.7588 0.7650 1.8159 0.7454 1.6834 0.7601 0.7796 1.6721 0.7593 0.7949 3.6719 1.0040 1.0040 1.0009 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5028 0.2369 0.6376 0.7583 0.2348 0.1598 0.7573 0.7534 0.1569 0.5045 0.7536 0.7622 0.7403 0.7586 0.6369 0.9665 0.9567 0.9290 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006543722 -705.382603133838 7.47407 -6.88194 0.59214 7.47576 -5.99154 1.48422 6.41979 -5.05850 1.36129 2.09920 5.33575 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4146,-.3285,.2715;.641,2.585,.0919;-.0288,2.9094,-.5587;.5582,-2.678,2.4046;.3352,-3.2782,1.685;.224,2.6925,.9551;-.2147,-2.107,2.4744;.7715,.1195,-.4074;.7168,1.1297,-.1858;-1.2136,3.2171,-1.7615;-.721,3.4119,-2.5659;-1.519,2.3115,-1.8888;2.3093,-.9757,1.2578;2.521,-.3144,1.9263;1.721,-1.625,1.7159;-.5519,-.5734,-.5882;-.2929,-1.8957,-.9105;-1.3059,-.5002,.5794;-1.221,.0692,-1.6316; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 549.4174424568 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 2.123e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.014 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.4146,-.3285,.2715;.641,2.585,.0919;-.0288,2.9094,-.5587;.5582,-2.678,2.4046;.3352,-3.2782,1.685;.224,2.6925,.9551;-.2147,-2.107,2.4744;.7715,.1195,-.4074;.7168,1.1297,-.1858;-1.2136,3.2171,-1.7615;-.721,3.4119,-2.5659;-1.519,2.3115,-1.8888;2.3093,-.9757,1.2578;2.521,-.3144,1.9263;1.721,-1.625,1.7159;-.5519,-.5734,-.5882;-.2929,-1.8957,-.9105;-1.3059,-.5002,.5794;-1.221,.0692,-1.6316; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1358 GEPOL Volume 940.2093 GEPOL Surface-area 707.9666 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43735502 549.41744246 -1254.85479748 -2073.26419030 818.40939282 -0.06292330 -1406.54741188 701.11005686 2.00617207 41.000068882565 41.000068882565 82.000137765130 -44.220036853154 -3.736966168516 -47.957003021670 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6902 -681.5943 -681.5792 -531.1590 -530.6656 -530.6151 -530.6035 -530.6031 -192.2375 -35.6721 -34.3826 -34.3170 -31.4779 -30.8015 -30.6665 -30.3450 -30.1684 -17.6615 -17.3566 -16.3448 -16.2932 -16.2076 -16.1938 -15.9646 -15.2839 -15.0203 -13.4945 -13.1052 -13.0389 -12.7660 -12.6508 -12.4641 -12.3667 -12.0670 -11.9148 -11.5174 -11.3409 -10.5333 -10.4572 -10.3785 -10.3489 3.1764 3.5601 4.6145 5.0247 5.8552 5.9463 6.8718 7.1655 7.7730 8.3457 8.4888 8.7668 10.0850 10.4043 11.3652 12.9981 13.7543 14.9279 21.9759 22.3492 22.9139 23.3480 23.9411 24.7558 25.0897 25.3167 25.4881 26.4806 26.7076 27.0572 27.5301 28.1000 28.8197 29.4359 29.7722 30.3255 30.7731 30.9371 31.2220 31.6560 32.0716 32.2431 32.6942 32.8689 33.0333 33.4309 33.9283 34.0079 34.2666 34.7826 35.4131 36.1241 36.4364 36.6258 36.9839 37.4377 38.2438 39.9964 40.6572 41.9577 45.0261 45.9604 46.3202 47.1124 47.4264 47.6866 47.8256 47.8752 48.0198 48.1565 48.2560 48.3226 48.5034 48.6027 48.7189 48.9564 49.1012 49.2535 49.5447 51.7898 52.2225 52.5160 52.8504 53.4310 55.2400 57.0233 60.1896 64.9536 65.1725 66.8596 67.2594 68.4427 68.7876 69.2898 69.9743 72.5059 72.6661 74.2701 74.6646 76.4283 80.0266 82.3775 87.8954 88.9309 88.9393 270.2227 687.2186 688.5186 693.3212 695.1925 698.5571 890.5343 891.2357 899.2125 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.525980 -0.899029 0.476309 -0.865525 0.475286 0.475876 0.473705 -0.817888 0.525207 -0.873385 0.473698 0.468467 -0.901154 0.475479 0.478471 0.701032 -0.393594 -0.398875 -0.400060 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4740 8.8990 0.5237 8.8655 0.5247 0.5241 0.5263 8.8179 0.4748 8.8734 0.5263 0.5315 8.9012 0.5245 0.5215 4.2990 9.3936 9.3989 9.4001 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 5.0000 9.0000 9.0000 9.0000 0.5260 -0.8990 0.4763 -0.8655 0.4753 0.4759 0.4737 -0.8179 0.5252 -0.8734 0.4737 0.4685 -0.9012 0.4755 0.4785 0.7010 -0.3936 -0.3989 -0.4001 0.7441 1.6758 0.7975 1.6965 0.7600 0.7588 0.7650 1.8159 0.7454 1.6834 0.7601 0.7796 1.6720 0.7593 0.7949 3.6719 1.0041 1.0040 1.0008 0.7441 1.6758 0.7975 1.6965 0.7600 0.7588 0.7650 1.8159 0.7454 1.6834 0.7601 0.7796 1.6720 0.7593 0.7949 3.6719 1.0041 1.0040 1.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5028 0.2369 0.6376 0.7583 0.2348 0.1598 0.7574 0.7534 0.1570 0.5044 0.7536 0.7622 0.7403 0.7586 0.6369 0.9666 0.9567 0.9289 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006543722 -705.382618285345 7.47407 -6.88192 0.59215 7.47576 -5.99150 1.48426 6.41979 -5.05836 1.36143 2.09932 5.33606