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:-1.068,.7122,-.7641;.4576,.7191,1.88;.1551,-.1235,2.2475;-2.5056,1.8208,1.7987;-2.6049,2.7714,1.9048;1.4429,.6339,1.8512;-1.5819,1.6404,2.0015;-.0723,.4167,-.6168;.133,.5632,.3698;-2.4208,1.208,-.8062;-2.5646,1.4652,.1415;-3.0069,.4538,-.9536;3.0842,.3326,1.4745;2.951,-.0833,.617;3.3797,-.3849,2.0438;.323,-.946,-1.1209;-.1924,-1.0868,-2.401;1.7174,-.9885,-1.1404;-.1751,-1.9349,-.2737; 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 547.7667696227 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.033e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 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" 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:-1.068,.7122,-.7641;.4576,.7191,1.88;.1551,-.1235,2.2475;-2.5056,1.8208,1.7987;-2.6049,2.7714,1.9048;1.4429,.6339,1.8512;-1.5819,1.6404,2.0015;-.0723,.4167,-.6168;.133,.5632,.3698;-2.4208,1.208,-.8062;-2.5646,1.4652,.1415;-3.0069,.4538,-.9536;3.0842,.3326,1.4745;2.951,-.0833,.617;3.3797,-.3849,2.0438;.323,-.946,-1.1209;-.1924,-1.0868,-2.401;1.7174,-.9885,-1.1404;-.1751,-1.9349,-.2737; 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 938.3058 GEPOL Surface-area 699.5174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43717062 547.76676962 -1253.20394024 -2069.77024815 816.56630791 -0.06921654 -1406.53625019 701.09907958 2.00618756 41.000025947361 41.000025947361 82.000051894721 -44.218635881984 -3.737559246838 -47.956195128821 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 -681.6681 -681.6021 -681.5526 -531.2126 -530.6889 -530.6631 -530.6175 -530.5624 -192.2538 -35.6497 -34.3733 -34.3018 -31.5525 -30.7876 -30.6791 -30.3682 -30.1629 -17.7133 -17.2903 -16.4981 -16.3751 -16.2423 -16.0701 -15.9393 -15.2796 -14.9895 -13.4985 -13.0610 -13.0167 -12.7803 -12.7181 -12.5435 -12.2521 -12.0722 -11.9640 -11.5097 -11.3516 -10.5723 -10.4566 -10.3868 -10.3377 2.9811 3.8229 4.6187 4.9989 5.8173 6.5202 6.7593 7.0501 7.6166 8.1160 8.5219 8.8971 9.6110 10.7242 11.3447 12.8888 13.6482 14.8777 22.1432 22.2473 22.9235 23.4238 23.5456 24.9941 25.2833 25.6080 26.1136 26.5312 27.0483 27.1917 27.4963 27.9957 28.6870 29.2453 29.8038 30.4126 30.8330 31.0332 31.3725 32.0610 32.2119 32.4354 32.7895 32.8967 33.2998 33.5586 33.7690 34.1429 34.7406 35.1084 35.1952 35.4411 36.4348 36.5684 37.2276 37.3542 38.4183 40.1912 40.7091 41.2822 45.1809 45.6967 46.0005 47.0083 47.6621 47.7701 47.8447 47.8778 48.1176 48.1941 48.3388 48.4166 48.5403 48.8029 48.8541 49.0024 49.2243 49.4806 50.2068 51.3463 52.2475 52.3582 52.5364 53.4403 54.7347 56.3141 60.1292 65.0700 65.6159 66.5167 66.9593 68.0319 68.5933 69.5829 69.9863 72.6162 72.7813 74.1741 74.8318 75.9860 79.8535 81.9188 87.8684 88.7252 88.9005 270.1449 687.2865 689.2766 693.1668 695.0948 698.5870 890.3669 890.9139 899.0105 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 0.528673 -0.896612 0.475431 -0.877016 0.474236 0.479931 0.468482 -0.816654 0.521789 -0.899625 0.478889 0.479477 -0.872688 0.468528 0.473934 0.708547 -0.394841 -0.399722 -0.400760 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 0.4713 8.8966 0.5246 8.8770 0.5258 0.5201 0.5315 8.8167 0.4782 8.8996 0.5211 0.5205 8.8727 0.5315 0.5261 4.2915 9.3948 9.3997 9.4008 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 0.5287 -0.8966 0.4754 -0.8770 0.4742 0.4799 0.4685 -0.8167 0.5218 -0.8996 0.4789 0.4795 -0.8727 0.4685 0.4739 0.7085 -0.3948 -0.3997 -0.4008 0.7398 1.6928 0.7592 1.6793 0.7600 0.7931 0.7814 1.8179 0.7504 1.6775 0.7953 0.7557 1.6846 0.7790 0.7603 3.6608 1.0029 1.0007 1.0012 0.7398 1.6928 0.7592 1.6793 0.7600 0.7931 0.7814 1.8179 0.7504 1.6775 0.7953 0.7557 1.6846 0.7790 0.7603 3.6608 1.0029 1.0007 1.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4835 0.2506 0.7557 0.6328 0.2121 0.7614 0.7344 0.1632 0.1592 0.5311 0.7483 0.6307 0.7549 0.7413 0.7618 0.9679 0.9328 0.9638 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006694651 -705.380731818819 -4.22425 3.50151 -0.72273 11.92587 -10.66351 1.26236 13.88872 -10.63292 3.25579 3.56596 9.06396 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:-1.0703,.7085,-.7615;.4605,.7112,1.8756;.1613,-.121,2.262;-2.5149,1.8298,1.8003;-2.605,2.7833,1.8953;1.4462,.6313,1.8462;-1.5914,1.6487,2.0121;-.0738,.4152,-.6177;.1334,.557,.3705;-2.4254,1.2039,-.8035;-2.5657,1.4575,.1449;-3.0107,.4522,-.9536;3.0904,.334,1.4795;2.9706,-.0794,.6169;3.3761,-.3873,2.05;.3225,-.9455,-1.1266;-.1911,-1.0816,-2.4064;1.7163,-.9911,-1.1426;-.1776,-1.9373,-.288; 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 547.4241865458 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.033e-02 Time for diagonalization 0.007 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:-1.0703,.7085,-.7615;.4605,.7112,1.8756;.1613,-.121,2.262;-2.5149,1.8298,1.8003;-2.605,2.7833,1.8953;1.4462,.6313,1.8462;-1.5914,1.6487,2.0121;-.0738,.4152,-.6177;.1334,.557,.3705;-2.4254,1.2039,-.8035;-2.5657,1.4575,.1449;-3.0107,.4522,-.9536;3.0904,.334,1.4795;2.9706,-.0794,.6169;3.3761,-.3873,2.05;.3225,-.9455,-1.1266;-.1911,-1.0816,-2.4064;1.7163,-.9911,-1.1426;-.1776,-1.9373,-.288; 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 1360 GEPOL Volume 938.1727 GEPOL Surface-area 700.3996 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43718622 547.42418655 -1252.86137277 -2069.11964493 816.25827216 -0.06944876 -1406.54560004 701.10841382 2.00617418 41.000023690246 41.000023690246 82.000047380493 -44.219594018473 -3.737610827865 -47.957204846338 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 -681.6585 -681.5929 -681.5443 -531.2091 -530.6763 -530.6475 -530.6275 -530.5910 -192.2297 -35.6574 -34.3719 -34.3027 -31.5471 -30.7886 -30.6751 -30.3683 -30.1678 -17.7057 -17.2892 -16.4861 -16.3893 -16.2229 -16.0747 -15.9414 -15.2803 -14.9930 -13.5050 -13.0567 -13.0166 -12.7802 -12.7120 -12.5417 -12.2572 -12.0719 -11.9569 -11.5006 -11.3479 -10.5690 -10.4554 -10.3948 -10.3367 2.9791 3.8143 4.6211 5.0011 5.8117 6.5237 6.7691 7.0282 7.6060 8.1155 8.5144 8.8927 9.6314 10.7210 11.3528 12.9090 13.6589 14.9282 22.1604 22.2138 22.9428 23.4111 23.5536 24.9962 25.2971 25.6031 26.1110 26.5339 27.0524 27.2121 27.4979 27.9847 28.6793 29.2230 29.7811 30.4114 30.8264 31.0454 31.3750 32.0629 32.1811 32.4461 32.7782 32.8919 33.2768 33.5498 33.7254 34.1405 34.7369 35.1158 35.1991 35.4316 36.4446 36.5667 37.2742 37.3640 38.3819 40.0884 40.7295 41.2681 45.1868 45.8099 46.0445 47.0037 47.6655 47.7543 47.8355 47.8774 48.1159 48.1930 48.3389 48.4152 48.5355 48.8107 48.9360 49.0048 49.1930 49.4712 50.1719 51.3513 52.2143 52.3515 52.5685 53.4568 54.7402 56.3310 60.1733 64.9999 65.5063 66.5689 67.0142 68.1283 68.6819 69.6198 70.0359 72.5582 72.7003 74.2272 74.8800 76.0066 79.8404 81.9555 87.8916 88.8210 88.9262 270.2088 687.2619 689.1880 693.1473 695.1278 698.5918 890.4336 890.9440 899.0420 -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 0.528540 -0.896558 0.475425 -0.876270 0.474198 0.479935 0.468236 -0.817152 0.522401 -0.899702 0.478791 0.479304 -0.872302 0.468687 0.474048 0.705184 -0.393968 -0.399633 -0.399166 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 0.4715 8.8966 0.5246 8.8763 0.5258 0.5201 0.5318 8.8172 0.4776 8.8997 0.5212 0.5207 8.8723 0.5313 0.5260 4.2948 9.3940 9.3996 9.3992 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 0.5285 -0.8966 0.4754 -0.8763 0.4742 0.4799 0.4682 -0.8172 0.5224 -0.8997 0.4788 0.4793 -0.8723 0.4687 0.4740 0.7052 -0.3940 -0.3996 -0.3992 0.7400 1.6922 0.7592 1.6801 0.7600 0.7931 0.7810 1.8174 0.7495 1.6771 0.7954 0.7559 1.6851 0.7784 0.7602 3.6654 1.0038 1.0004 1.0029 0.7400 1.6922 0.7592 1.6801 0.7600 0.7931 0.7810 1.8174 0.7495 1.6771 0.7954 0.7559 1.6851 0.7784 0.7602 3.6654 1.0038 1.0004 1.0029 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4843 0.2500 0.7559 0.6328 0.2125 0.7615 0.7358 0.1629 0.1592 0.5297 0.7482 0.6311 0.7550 0.7422 0.7616 0.9690 0.9340 0.9661 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006676226 -705.380936315173 -4.20800 3.50483 -0.70317 11.92893 -10.66144 1.26749 13.95006 -10.66588 3.28418 3.58982 9.12460 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:-1.0729,.6988,-.7558;.4725,.6977,1.8643;.1702,-.1142,2.2862;-2.5363,1.8518,1.8059;-2.6092,2.8112,1.8713;1.4581,.6192,1.8375;-1.6142,1.6719,2.0327;-.0768,.4077,-.6176;.133,.5372,.3748;-2.4355,1.1916,-.7939;-2.5747,1.4527,.1514;-3.0225,.4436,-.9442;3.1091,.338,1.4942;3.0163,-.0693,.6233;3.3726,-.3911,2.067;.3203,-.9474,-1.1429;-.1872,-1.0663,-2.4248;1.7132,-.9943,-1.1503;-.1846,-1.9494,-.3252; 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 546.2622069165 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 2.038e-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 0.011 sec Total time needed 0.018 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:-1.0729,.6988,-.7558;.4725,.6977,1.8643;.1702,-.1142,2.2862;-2.5363,1.8518,1.8059;-2.6092,2.8112,1.8713;1.4581,.6192,1.8375;-1.6142,1.6719,2.0327;-.0768,.4077,-.6176;.133,.5372,.3748;-2.4355,1.1916,-.7939;-2.5747,1.4527,.1514;-3.0225,.4436,-.9442;3.1091,.338,1.4942;3.0163,-.0693,.6233;3.3726,-.3911,2.067;.3203,-.9474,-1.1429;-.1872,-1.0663,-2.4248;1.7132,-.9943,-1.1503;-.1846,-1.9494,-.3252; 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 1361 GEPOL Volume 938.2426 GEPOL Surface-area 702.9476 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -705.43683445 546.26220692 -1251.69904136 -2066.87584138 815.17680001 -0.07023567 -1406.54878191 701.11194747 2.00616861 41.000020019954 41.000020019954 82.000040039908 -44.220055533441 -3.737504402816 -47.957559936257 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 -681.6255 -681.5881 -681.5455 -531.1796 -530.6731 -530.6552 -530.6231 -530.5881 -192.2015 -35.6659 -34.3660 -34.3071 -31.5240 -30.7867 -30.6594 -30.3605 -30.1678 -17.6867 -17.2809 -16.4634 -16.4052 -16.1885 -16.0673 -15.9440 -15.2783 -14.9979 -13.5097 -13.0478 -13.0057 -12.7769 -12.6957 -12.5364 -12.2652 -12.0624 -11.9476 -11.4884 -11.3390 -10.5622 -10.4498 -10.3921 -10.3380 2.9708 3.7931 4.6163 4.9866 5.8010 6.5182 6.7678 6.9929 7.5757 8.0994 8.4954 8.8787 9.6864 10.7088 11.3466 12.9487 13.6634 14.9947 22.1348 22.1878 22.9702 23.3867 23.5799 24.9856 25.3155 25.6093 26.0729 26.5228 27.0616 27.2329 27.4939 27.9758 28.6568 29.1730 29.7405 30.4116 30.8165 31.0592 31.3471 32.0627 32.1263 32.4530 32.7308 32.9011 33.2205 33.5202 33.6630 34.1410 34.7226 35.1110 35.1991 35.4208 36.4554 36.5753 37.3193 37.3883 38.3189 39.8537 40.7654 41.2516 45.1943 45.9449 46.0943 47.0048 47.6635 47.7302 47.8259 47.8730 48.1167 48.2092 48.3453 48.4198 48.5228 48.8160 48.9980 49.0560 49.1527 49.4489 50.0529 51.3701 52.1372 52.3552 52.6172 53.4604 54.7386 56.3416 60.2065 64.8921 65.3208 66.6294 67.0982 68.2608 68.7451 69.6677 70.1034 72.4649 72.5710 74.2765 74.9301 76.1005 79.8367 81.9877 87.9220 88.9273 88.9684 270.2832 687.2219 689.0324 693.1169 695.1633 698.6103 890.5217 890.9797 899.0795 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 0.528176 -0.897163 0.475889 -0.873783 0.473845 0.479860 0.467394 -0.817878 0.523471 -0.900773 0.478545 0.479197 -0.870549 0.468792 0.474042 0.700340 -0.393091 -0.399446 -0.396867 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 0.4718 8.8972 0.5241 8.8738 0.5262 0.5201 0.5326 8.8179 0.4765 8.9008 0.5215 0.5208 8.8705 0.5312 0.5260 4.2997 9.3931 9.3994 9.3969 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 0.5282 -0.8972 0.4759 -0.8738 0.4738 0.4799 0.4674 -0.8179 0.5235 -0.9008 0.4785 0.4792 -0.8705 0.4688 0.4740 0.7003 -0.3931 -0.3994 -0.3969 0.7407 1.6897 0.7587 1.6826 0.7600 0.7933 0.7804 1.8166 0.7477 1.6749 0.7957 0.7560 1.6873 0.7770 0.7600 3.6720 1.0046 0.9998 1.0055 0.7407 1.6897 0.7587 1.6826 0.7600 0.7933 0.7804 1.8166 0.7477 1.6749 0.7957 0.7560 1.6873 0.7770 0.7600 3.6720 1.0046 0.9998 1.0055 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4877 0.2470 0.7559 0.6322 0.2145 0.7619 0.7396 0.1620 0.1599 0.5260 0.7478 0.6321 0.7551 0.7447 0.7615 0.9702 0.9371 0.9694 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006627741 -705.381103486307 -4.18206 3.50325 -0.67881 11.94368 -10.66611 1.27757 14.11704 -10.76782 3.34922 3.64832 9.27328 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:-1.0784,.6799,-.7433;.4869,.6855,1.85;.181,-.1055,2.3094;-2.5612,1.8833,1.8126;-2.6183,2.8471,1.844;1.4728,.6077,1.8272;-1.6426,1.7038,2.0548;-.0822,.3943,-.6156;.1358,.5124,.38;-2.4468,1.1791,-.7803;-2.5867,1.4465,.1621;-3.0376,.4345,-.9311;3.1305,.3404,1.5144;3.0655,-.0588,.6367;3.3727,-.396,2.088;.3191,-.9515,-1.1653;-.1819,-1.0467,-2.4515;1.7117,-.9952,-1.1647;-.189,-1.9714,-.374; 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 544.5249795362 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 2.038e-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 0.023 sec Total time needed 0.031 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:-1.0784,.6799,-.7433;.4869,.6855,1.85;.181,-.1055,2.3094;-2.5612,1.8833,1.8126;-2.6183,2.8471,1.844;1.4728,.6077,1.8272;-1.6426,1.7038,2.0548;-.0822,.3943,-.6156;.1358,.5124,.38;-2.4468,1.1791,-.7803;-2.5867,1.4465,.1621;-3.0376,.4345,-.9311;3.1305,.3404,1.5144;3.0655,-.0588,.6367;3.3727,-.396,2.088;.3191,-.9515,-1.1653;-.1819,-1.0467,-2.4515;1.7117,-.9952,-1.1647;-.189,-1.9714,-.374; 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 938.9152 GEPOL Surface-area 706.3347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43624270 544.52497954 -1249.96122224 -2063.49021313 813.52899089 -0.07133233 -1406.54319688 701.10695418 2.00617493 41.000013068449 41.000013068449 82.000026136897 -44.219595242077 -3.737224348370 -47.956819590447 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 -681.6047 -681.5739 -681.5358 -531.1670 -530.6458 -530.6409 -530.6395 -530.6118 -192.1870 -35.6591 -34.3534 -34.2998 -31.5010 -30.7832 -30.6539 -30.3546 -30.1606 -17.6683 -17.2774 -16.4418 -16.3990 -16.1794 -16.0608 -15.9443 -15.2673 -14.9937 -13.5032 -13.0384 -12.9886 -12.7705 -12.6786 -12.5278 -12.2719 -12.0500 -11.9356 -11.4753 -11.3272 -10.5530 -10.4404 -10.3979 -10.3447 2.9611 3.7697 4.6083 4.9616 5.7888 6.5027 6.7554 6.9667 7.5281 8.0706 8.4779 8.8613 9.7534 10.6997 11.3224 12.9704 13.6508 15.0194 22.0574 22.2051 23.0090 23.3570 23.6095 24.9702 25.3284 25.6136 26.0247 26.4929 27.0735 27.2301 27.4629 27.9736 28.6273 29.1269 29.7036 30.4183 30.8083 31.0700 31.3204 32.0318 32.1137 32.4577 32.6821 32.9195 33.1589 33.4770 33.6332 34.1403 34.6922 35.0905 35.1881 35.3910 36.4648 36.5889 37.3218 37.4114 38.2322 39.5525 40.8078 41.2555 45.1716 46.0243 46.1217 46.9895 47.6637 47.7017 47.8213 47.8649 48.1209 48.2320 48.3298 48.4167 48.4928 48.7867 48.9972 49.0758 49.1545 49.4284 49.9377 51.3732 52.0522 52.3553 52.6529 53.4454 54.7422 56.3150 60.1876 64.8134 65.1707 66.6300 67.1237 68.3300 68.8007 69.6849 70.1289 72.4130 72.4816 74.2962 74.9574 76.2177 79.8540 81.9723 87.9058 88.9448 89.0068 270.2934 687.1772 688.8649 693.0891 695.2246 698.6430 890.5642 890.9912 899.0792 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 0.527612 -0.896863 0.476184 -0.872200 0.473888 0.479690 0.466988 -0.819654 0.524625 -0.901062 0.478044 0.478618 -0.869485 0.469274 0.474383 0.698781 -0.393314 -0.399515 -0.395993 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 0.4724 8.8969 0.5238 8.8722 0.5261 0.5203 0.5330 8.8197 0.4754 8.9011 0.5220 0.5214 8.8695 0.5307 0.5256 4.3012 9.3933 9.3995 9.3960 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 0.5276 -0.8969 0.4762 -0.8722 0.4739 0.4797 0.4670 -0.8197 0.5246 -0.9011 0.4780 0.4786 -0.8695 0.4693 0.4744 0.6988 -0.3933 -0.3995 -0.3960 0.7417 1.6884 0.7584 1.6840 0.7598 0.7934 0.7793 1.8141 0.7460 1.6736 0.7961 0.7566 1.6888 0.7752 0.7596 3.6745 1.0042 0.9989 1.0066 0.7417 1.6884 0.7584 1.6840 0.7598 0.7934 0.7793 1.8141 0.7460 1.6736 0.7961 0.7566 1.6888 0.7752 0.7596 3.6745 1.0042 0.9989 1.0066 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4914 0.2442 0.7559 0.6318 0.2180 0.7619 0.7433 0.1606 0.1603 0.5207 0.7470 0.6338 0.7556 0.7470 0.7610 0.9700 0.9401 0.9708 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006566410 -705.381177020443 -4.16950 3.51722 -0.65229 11.96681 -10.68204 1.28476 14.34896 -10.91448 3.43448 3.72448 9.46687 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:-1.0821,.6618,-.7328;.4997,.6791,1.8377;.1894,-.0975,2.3169;-2.5823,1.9155,1.8161;-2.6323,2.8789,1.8271;1.4858,.6,1.8216;-1.6689,1.7345,2.0729;-.0876,.378,-.612;.1391,.4909,.3853;-2.4568,1.1666,-.768;-2.5975,1.4496,.1694;-3.0529,.4238,-.9096;3.1472,.3394,1.5319;3.0993,-.0546,.6522;3.3787,-.3999,2.105;.321,-.9572,-1.1856;-.1736,-1.0285,-2.477;1.7136,-.9939,-1.1778;-.1884,-1.997,-.4197; 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 542.8673328087 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 2.045e-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 0.006 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:-1.0821,.6618,-.7328;.4997,.6791,1.8377;.1894,-.0975,2.3169;-2.5823,1.9155,1.8161;-2.6323,2.8789,1.8271;1.4858,.6,1.8216;-1.6689,1.7345,2.0729;-.0876,.378,-.612;.1391,.4909,.3853;-2.4568,1.1666,-.768;-2.5975,1.4496,.1694;-3.0529,.4238,-.9096;3.1472,.3394,1.5319;3.0993,-.0546,.6522;3.3787,-.3999,2.105;.321,-.9572,-1.1856;-.1736,-1.0285,-2.477;1.7136,-.9939,-1.1778;-.1884,-1.997,-.4197; 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 1362 GEPOL Volume 939.7052 GEPOL Surface-area 708.8056 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43570305 542.86733281 -1248.30303586 -2060.24415487 811.94111900 -0.07220916 -1406.54872633 701.11302328 2.00616545 41.000001992824 41.000001992824 82.000003985649 -44.220454819015 -3.737020128765 -47.957474947780 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 -681.6034 -681.5643 -681.5346 -531.1586 -530.6542 -530.6471 -530.6251 -530.6112 -192.1888 -35.6455 -34.3429 -34.2899 -31.4845 -30.7920 -30.6582 -30.3604 -30.1632 -17.6609 -17.2782 -16.4381 -16.3899 -16.1899 -16.0768 -15.9466 -15.2553 -14.9877 -13.4971 -13.0311 -12.9792 -12.7656 -12.6697 -12.5199 -12.2705 -12.0425 -11.9296 -11.4693 -11.3163 -10.5534 -10.4354 -10.4013 -10.3533 2.9608 3.7604 4.6057 4.9555 5.7873 6.4946 6.7410 6.9543 7.4933 8.0406 8.4672 8.8372 9.8014 10.6874 11.2985 12.9677 13.6377 14.9991 22.0095 22.2036 23.0278 23.3392 23.6261 24.9595 25.3356 25.6237 25.9963 26.4760 27.0886 27.2128 27.4191 27.9736 28.6010 29.1072 29.6866 30.4281 30.8075 31.0801 31.3084 32.0121 32.1178 32.4535 32.6607 32.9282 33.1248 33.4477 33.6345 34.1353 34.6441 35.0443 35.1792 35.3633 36.4618 36.5914 37.3023 37.4156 38.1428 39.3415 40.8282 41.2954 45.1340 46.0302 46.1276 46.9712 47.6477 47.6889 47.8181 47.8636 48.1175 48.2459 48.3084 48.4071 48.4529 48.7385 48.9814 49.0789 49.1365 49.3820 49.8589 51.3697 51.9728 52.3588 52.6552 53.4166 54.7290 56.2615 60.1380 64.8154 65.1281 66.5647 67.0990 68.3842 68.8006 69.6657 70.1149 72.4423 72.5084 74.2939 74.9641 76.3275 79.9047 81.9191 87.8556 88.9166 88.9987 270.2549 687.1639 688.7528 693.0574 695.2414 698.6429 890.5468 890.9695 899.0377 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 0.527190 -0.897005 0.476600 -0.871144 0.473955 0.479770 0.466858 -0.821102 0.525486 -0.901715 0.477655 0.478157 -0.868647 0.469495 0.474566 0.700703 -0.394374 -0.399664 -0.396784 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 0.4728 8.8970 0.5234 8.8711 0.5260 0.5202 0.5331 8.8211 0.4745 8.9017 0.5223 0.5218 8.8686 0.5305 0.5254 4.2993 9.3944 9.3997 9.3968 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 0.5272 -0.8970 0.4766 -0.8711 0.4740 0.4798 0.4669 -0.8211 0.5255 -0.9017 0.4777 0.4782 -0.8686 0.4695 0.4746 0.7007 -0.3944 -0.3997 -0.3968 0.7427 1.6872 0.7580 1.6849 0.7597 0.7934 0.7783 1.8118 0.7445 1.6720 0.7964 0.7570 1.6899 0.7740 0.7594 3.6721 1.0028 0.9983 1.0057 0.7427 1.6872 0.7580 1.6849 0.7597 0.7934 0.7783 1.8118 0.7445 1.6720 0.7964 0.7570 1.6899 0.7740 0.7594 3.6721 1.0028 0.9983 1.0057 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4948 0.2415 0.7558 0.6314 0.2212 0.7618 0.7461 0.1595 0.1607 0.5161 0.7461 0.6352 0.7561 0.7486 0.7608 0.9687 0.9419 0.9701 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006512353 -705.381233400875 -4.19032 3.55292 -0.63740 12.00017 -10.70404 1.29613 14.56866 -11.04883 3.51983 3.80466 9.67067 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:-1.0843,.651,-.7279;.5042,.6804,1.8327;.1905,-.097,2.3046;-2.5924,1.9318,1.8164;-2.6453,2.8922,1.8282;1.4903,.5984,1.8214;-1.6824,1.7478,2.0763;-.0906,.3684,-.6106;.1443,.488,.3849;-2.4599,1.1641,-.7625;-2.6013,1.4555,.1724;-3.0595,.4213,-.8957;3.1499,.3335,1.5381;3.1027,-.0603,.6606;3.3877,-.4028,2.1104;.326,-.9602,-1.1925;-.1706,-1.0256,-2.4839;1.7186,-.988,-1.1872;-.1764,-2.009,-.4322; 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 542.2850868740 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 2.050e-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 0.006 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:-1.0843,.651,-.7279;.5042,.6804,1.8327;.1905,-.097,2.3046;-2.5924,1.9318,1.8164;-2.6453,2.8922,1.8282;1.4903,.5984,1.8214;-1.6824,1.7478,2.0763;-.0906,.3684,-.6106;.1443,.488,.3849;-2.4599,1.1641,-.7625;-2.6013,1.4555,.1724;-3.0595,.4213,-.8957;3.1499,.3335,1.5381;3.1027,-.0603,.6606;3.3877,-.4028,2.1104;.326,-.9602,-1.1925;-.1706,-1.0256,-2.4839;1.7186,-.988,-1.1872;-.1764,-2.009,-.4322; 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 1362 GEPOL Volume 939.8262 GEPOL Surface-area 709.3996 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43554269 542.28508687 -1247.72062956 -2059.08146689 811.36083733 -0.07238872 -1406.55945276 701.12391007 2.00614960 40.999995452179 40.999995452179 81.999990904359 -44.222302295345 -3.737090593607 -47.959392888952 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 -681.6034 -681.5614 -681.5296 -531.1507 -530.6533 -530.6376 -530.6219 -530.5930 -192.1921 -35.6380 -34.3405 -34.2823 -31.4816 -30.8053 -30.6715 -30.3714 -30.1691 -17.6675 -17.2801 -16.4542 -16.3724 -16.2109 -16.1073 -15.9498 -15.2513 -14.9841 -13.4894 -13.0289 -12.9807 -12.7626 -12.6684 -12.5167 -12.2657 -12.0423 -11.9297 -11.4673 -11.3058 -10.5533 -10.4352 -10.4028 -10.3565 2.9700 3.7672 4.6110 4.9685 5.7940 6.5030 6.7373 6.9540 7.4995 8.0395 8.4723 8.8319 9.8094 10.6883 11.3091 12.9595 13.6482 14.9835 22.0177 22.1883 23.0352 23.3371 23.6180 24.9610 25.3421 25.6309 26.0075 26.4850 27.1006 27.1928 27.3924 27.9699 28.5960 29.1057 29.6891 30.4341 30.8075 31.0975 31.3288 32.0380 32.1166 32.4511 32.6732 32.9235 33.1327 33.4598 33.6423 34.1240 34.6152 35.0230 35.1746 35.3500 36.4642 36.5864 37.2988 37.4040 38.1160 39.3261 40.8286 41.3521 45.1331 46.0084 46.1421 46.9677 47.6414 47.6939 47.8175 47.8706 48.1103 48.2400 48.2904 48.3980 48.4436 48.7062 48.9737 49.0802 49.1151 49.3622 49.8297 51.3524 51.9493 52.3696 52.6377 53.4020 54.7274 56.2457 60.1371 64.8689 65.1783 66.5311 67.0881 68.4100 68.7895 69.6497 70.1069 72.5281 72.6180 74.2843 75.0071 76.3775 79.9495 81.9044 87.8378 88.9037 88.9791 270.2458 687.1877 688.7393 693.0571 695.2494 698.6295 890.5266 890.9606 899.0207 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 0.527030 -0.896850 0.476607 -0.870724 0.474008 0.479823 0.466847 -0.821023 0.525524 -0.901997 0.477461 0.477767 -0.868364 0.469493 0.474613 0.701859 -0.394775 -0.399646 -0.397651 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 0.4730 8.8969 0.5234 8.8707 0.5260 0.5202 0.5332 8.8210 0.4745 8.9020 0.5225 0.5222 8.8684 0.5305 0.5254 4.2981 9.3948 9.3996 9.3977 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 0.5270 -0.8969 0.4766 -0.8707 0.4740 0.4798 0.4668 -0.8210 0.5255 -0.9020 0.4775 0.4778 -0.8684 0.4695 0.4746 0.7019 -0.3948 -0.3996 -0.3977 0.7431 1.6874 0.7579 1.6851 0.7597 0.7934 0.7779 1.8114 0.7445 1.6714 0.7966 0.7572 1.6903 0.7738 0.7593 3.6705 1.0022 0.9984 1.0047 0.7431 1.6874 0.7579 1.6851 0.7597 0.7934 0.7779 1.8114 0.7445 1.6714 0.7966 0.7572 1.6903 0.7738 0.7593 3.6705 1.0022 0.9984 1.0047 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.4962 0.2404 0.7558 0.6313 0.2232 0.7617 0.7471 0.1592 0.1610 0.5141 0.7464 0.6358 0.7565 0.7489 0.7609 0.9682 0.9422 0.9691 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006494133 -705.381282336215 -4.23813 3.60111 -0.63702 12.01486 -10.71567 1.29918 14.64316 -11.09400 3.54916 3.83278 9.74215 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:-1.0902,.6256,-.7176;.5192,.6807,1.8157;.1923,-.088,2.2957;-2.625,1.9739,1.8215;-2.6723,2.9344,1.8116;1.5046,.5867,1.8158;-1.724,1.7796,2.0988;-.0987,.3456,-.6087;.1522,.4754,.3844;-2.4714,1.1538,-.7463;-2.6112,1.4664,.1822;-3.0784,.4119,-.8588;3.1612,.3188,1.5562;3.1341,-.0662,.6742;3.3995,-.4181,2.1268;.3376,-.9657,-1.2127;-.1611,-1.0148,-2.5047;1.7304,-.9725,-1.2102;-.1473,-2.0381,-.4702; 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 540.4862708131 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 2.065e-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:-1.0902,.6256,-.7176;.5192,.6807,1.8157;.1923,-.088,2.2957;-2.625,1.9739,1.8215;-2.6723,2.9344,1.8116;1.5046,.5867,1.8158;-1.724,1.7796,2.0988;-.0987,.3456,-.6087;.1522,.4754,.3844;-2.4714,1.1538,-.7463;-2.6112,1.4664,.1822;-3.0784,.4119,-.8588;3.1612,.3188,1.5562;3.1341,-.0662,.6742;3.3995,-.4181,2.1268;.3376,-.9657,-1.2127;-.1611,-1.0148,-2.5047;1.7304,-.9725,-1.2102;-.1473,-2.0381,-.4702; 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 1366 GEPOL Volume 941.0178 GEPOL Surface-area 712.2121 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43501198 540.48627081 -1245.92128280 -2055.55974601 809.63846322 -0.07325762 -1406.55728968 701.12227769 2.00615119 40.999982468169 40.999982468169 81.999964936337 -44.222392934752 -3.736872078789 -47.959265013541 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 -681.5990 -681.5535 -681.5183 -531.1360 -530.6680 -530.6466 -530.6084 -530.5929 -192.1948 -35.6209 -34.3329 -34.2626 -31.4691 -30.8069 -30.6694 -30.3661 -30.1612 -17.6793 -17.2833 -16.4576 -16.3287 -16.2319 -16.1395 -15.9497 -15.2386 -14.9763 -13.4725 -13.0244 -12.9659 -12.7525 -12.6579 -12.4967 -12.2549 -12.0393 -11.9241 -11.4592 -11.2823 -10.5503 -10.4320 -10.4033 -10.3603 2.9682 3.7537 4.6066 4.9475 5.7927 6.4882 6.7206 6.9437 7.4765 8.0039 8.4652 8.8098 9.8414 10.6723 11.3242 12.9391 13.6655 14.9554 22.0024 22.1639 23.0415 23.3187 23.6389 24.9604 25.3542 25.6433 25.9664 26.4339 27.0872 27.1447 27.3148 27.9670 28.5718 29.0900 29.6813 30.4372 30.8191 31.1071 31.3269 32.0679 32.0941 32.4365 32.6699 32.9171 33.1107 33.4356 33.6498 34.1020 34.5322 34.9598 35.1686 35.3325 36.4677 36.5777 37.2790 37.3932 38.0192 39.1533 40.8345 41.4563 45.1106 45.9908 46.1842 46.9597 47.6056 47.7060 47.8302 47.8941 48.1081 48.2293 48.2708 48.3962 48.4190 48.6443 48.9533 49.0850 49.0933 49.2676 49.7657 51.3184 51.8818 52.3714 52.6328 53.3966 54.7300 56.2064 60.1331 64.8726 65.1440 66.4439 67.0537 68.3945 68.7596 69.6062 70.0852 72.5449 72.6572 74.2408 75.0676 76.5025 80.0552 81.8712 87.7790 88.8776 88.9560 270.2282 687.1800 688.6157 693.0453 695.2775 698.5895 890.4914 890.9398 898.9723 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 0.526609 -0.897368 0.476890 -0.870137 0.474445 0.480108 0.467280 -0.821224 0.526097 -0.902509 0.476637 0.476934 -0.867898 0.469982 0.475042 0.703840 -0.395493 -0.399760 -0.399476 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 0.4734 8.8974 0.5231 8.8701 0.5256 0.5199 0.5327 8.8212 0.4739 8.9025 0.5234 0.5231 8.8679 0.5300 0.5250 4.2962 9.3955 9.3998 9.3995 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 0.5266 -0.8974 0.4769 -0.8701 0.4744 0.4801 0.4673 -0.8212 0.5261 -0.9025 0.4766 0.4769 -0.8679 0.4700 0.4750 0.7038 -0.3955 -0.3998 -0.3995 0.7443 1.6857 0.7576 1.6855 0.7594 0.7932 0.7763 1.8102 0.7436 1.6700 0.7973 0.7579 1.6911 0.7727 0.7590 3.6678 1.0012 0.9980 1.0024 0.7443 1.6857 0.7576 1.6855 0.7594 0.7932 0.7763 1.8102 0.7436 1.6700 0.7973 0.7579 1.6911 0.7727 0.7590 3.6678 1.0012 0.9980 1.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5000 0.2374 0.7556 0.6302 0.2273 0.7611 0.7495 0.1585 0.1619 0.5091 0.7468 0.6374 0.7574 0.7496 0.7604 0.9672 0.9434 0.9669 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006435895 -705.381291568926 -4.35135 3.72175 -0.62959 12.04148 -10.73091 1.31057 14.85695 -11.22682 3.63013 3.91048 9.93965 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:-1.0886,.6325,-.7223;.5146,.6846,1.8193;.1874,-.0896,2.2911;-2.6201,1.9635,1.8201;-2.6692,2.9248,1.8153;1.4998,.5877,1.8145;-1.7175,1.7704,2.0956;-.0967,.3518,-.6102;.1501,.4842,.3824;-2.4691,1.1572,-.7496;-2.6077,1.4656,.18;-3.0738,.4147,-.8632;3.1551,.3151,1.5497;3.1247,-.07,.667;3.3948,-.4223,2.1206;.3391,-.9621,-1.205;-.1644,-1.0232,-2.4938;1.7319,-.9682,-1.2078;-.1391,-2.0272,-.45; 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 541.1589913446 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 2.064e-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 0.019 sec Total time needed 0.026 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:-1.0886,.6325,-.7223;.5146,.6846,1.8193;.1874,-.0896,2.2911;-2.6201,1.9635,1.8201;-2.6692,2.9248,1.8153;1.4998,.5877,1.8145;-1.7175,1.7704,2.0956;-.0967,.3518,-.6102;.1501,.4842,.3824;-2.4691,1.1572,-.7496;-2.6077,1.4656,.18;-3.0738,.4147,-.8632;3.1551,.3151,1.5497;3.1247,-.07,.667;3.3948,-.4223,2.1206;.3391,-.9621,-1.205;-.1644,-1.0232,-2.4938;1.7319,-.9682,-1.2078;-.1391,-2.0272,-.45; 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 1364 GEPOL Volume 940.6547 GEPOL Surface-area 711.2972 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43526418 541.15899134 -1246.59425552 -2056.88232810 810.28807258 -0.07292833 -1406.55859979 701.12333561 2.00615003 40.999985983479 40.999985983479 81.999971966958 -44.222455460947 -3.736998312845 -47.959453773792 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 -681.5950 -681.5584 -681.5133 -531.1476 -530.6556 -530.6512 -530.6033 -530.6013 -192.1869 -35.6291 -34.3370 -34.2669 -31.4787 -30.8000 -30.6672 -30.3605 -30.1615 -17.6882 -17.2853 -16.4512 -16.3360 -16.2254 -16.1297 -15.9545 -15.2445 -14.9798 -13.4719 -13.0253 -12.9733 -12.7553 -12.6597 -12.4990 -12.2557 -12.0424 -11.9262 -11.4591 -11.2850 -10.5478 -10.4319 -10.4029 -10.3580 2.9661 3.7553 4.6097 4.9469 5.7917 6.4858 6.7273 6.9448 7.4955 8.0175 8.4734 8.8272 9.8218 10.6782 11.3499 12.9469 13.6805 14.9799 22.0066 22.1664 23.0354 23.3258 23.6331 24.9704 25.3552 25.6398 25.9723 26.4332 27.0821 27.1495 27.3250 27.9679 28.5794 29.0911 29.6872 30.4313 30.8245 31.1106 31.3324 32.0644 32.0924 32.4416 32.6725 32.9152 33.1198 33.4458 33.6499 34.1060 34.5553 34.9802 35.1654 35.3430 36.4757 36.5801 37.2920 37.4084 38.0588 39.2370 40.8303 41.4365 45.1412 46.0152 46.1861 46.9737 47.6213 47.7072 47.8335 47.8940 48.1085 48.2347 48.2744 48.3962 48.4447 48.6663 48.9655 49.0896 49.1137 49.2819 49.7601 51.3190 51.9186 52.3774 52.6347 53.4059 54.7420 56.2481 60.1883 64.8557 65.1354 66.4903 67.0833 68.3805 68.7728 69.6227 70.1121 72.5170 72.6259 74.2826 75.0790 76.4832 80.0326 81.9179 87.8139 88.8988 88.9822 270.2754 687.1824 688.6364 693.0718 695.2932 698.5788 890.5217 890.9540 899.0027 -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 0.526848 -0.897119 0.476672 -0.870455 0.474522 0.479956 0.467373 -0.820472 0.525795 -0.902190 0.476740 0.476848 -0.868269 0.469983 0.475120 0.701774 -0.394879 -0.399722 -0.398524 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 0.4732 8.8971 0.5233 8.8705 0.5255 0.5200 0.5326 8.8205 0.4742 8.9022 0.5233 0.5232 8.8683 0.5300 0.5249 4.2982 9.3949 9.3997 9.3985 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 0.5268 -0.8971 0.4767 -0.8705 0.4745 0.4800 0.4674 -0.8205 0.5258 -0.9022 0.4767 0.4768 -0.8683 0.4700 0.4751 0.7018 -0.3949 -0.3997 -0.3985 0.7439 1.6863 0.7579 1.6853 0.7593 0.7934 0.7764 1.8111 0.7442 1.6706 0.7973 0.7579 1.6907 0.7730 0.7589 3.6705 1.0019 0.9980 1.0034 0.7439 1.6863 0.7579 1.6853 0.7593 0.7934 0.7764 1.8111 0.7442 1.6706 0.7973 0.7579 1.6907 0.7730 0.7589 3.6705 1.0019 0.9980 1.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.4991 0.2381 0.7558 0.6304 0.2269 0.7610 0.7488 0.1589 0.1618 0.5102 0.7477 0.6370 0.7575 0.7490 0.7603 0.9679 0.9428 0.9681 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006455568 -705.381323024824 -4.36871 3.72751 -0.64120 12.01767 -10.71282 1.30486 14.76936 -11.17334 3.59603 3.87881 9.85916 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:-1.0905,.6275,-.721;.5166,.687,1.8162;.1843,-.0865,2.2871;-2.6307,1.9724,1.8195;-2.6762,2.9344,1.81;1.5014,.5826,1.8093;-1.7304,1.7779,2.1042;-.0981,.3499,-.6099;.1495,.4854,.3824;-2.4728,1.1536,-.7469;-2.6083,1.4699,.1804;-3.0787,.4115,-.8515;3.1549,.3042,1.549;3.1306,-.0781,.6644;3.3932,-.4346,2.1199;.3462,-.9593,-1.2058;-.162,-1.0253,-2.4922;1.7391,-.9547,-1.2143;-.1169,-2.0281,-.4472; 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 541.0396224045 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 2.067e-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 0.018 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:-1.0905,.6275,-.721;.5166,.687,1.8162;.1843,-.0865,2.2871;-2.6307,1.9724,1.8195;-2.6762,2.9344,1.81;1.5014,.5826,1.8093;-1.7304,1.7779,2.1042;-.0981,.3499,-.6099;.1495,.4854,.3824;-2.4728,1.1536,-.7469;-2.6083,1.4699,.1804;-3.0787,.4115,-.8515;3.1549,.3042,1.549;3.1306,-.0781,.6644;3.3932,-.4346,2.1199;.3462,-.9593,-1.2058;-.162,-1.0253,-2.4922;1.7391,-.9547,-1.2143;-.1169,-2.0281,-.4472; 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 940.8813 GEPOL Surface-area 711.6662 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43525072 541.03962240 -1246.47487313 -2056.65835514 810.18348202 -0.07304636 -1406.55759560 701.12234488 2.00615143 40.999984245550 40.999984245550 81.999968491100 -44.222254737138 -3.736986687006 -47.959241424144 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 -681.5887 -681.5584 -681.5096 -531.1431 -530.6616 -530.6569 -530.6126 -530.5956 -192.1790 -35.6290 -34.3364 -34.2637 -31.4801 -30.7963 -30.6634 -30.3563 -30.1601 -17.6948 -17.2852 -16.4444 -16.3313 -16.2219 -16.1263 -15.9566 -15.2435 -14.9798 -13.4689 -13.0282 -12.9736 -12.7548 -12.6584 -12.4943 -12.2543 -12.0426 -11.9249 -11.4563 -11.2806 -10.5466 -10.4315 -10.4034 -10.3589 2.9625 3.7501 4.6105 4.9372 5.7921 6.4719 6.7266 6.9404 7.4977 8.0147 8.4736 8.8280 9.8212 10.6769 11.3713 12.9456 13.6960 14.9897 21.9839 22.1628 23.0293 23.3227 23.6410 24.9771 25.3615 25.6419 25.9597 26.4150 27.0688 27.1487 27.3130 27.9793 28.5743 29.0867 29.6908 30.4253 30.8415 31.1160 31.3325 32.0506 32.0891 32.4404 32.6699 32.9131 33.1168 33.4373 33.6514 34.1032 34.5350 34.9691 35.1580 35.3473 36.4831 36.5819 37.2903 37.4185 38.0359 39.2537 40.8346 41.4386 45.1453 46.0299 46.2036 46.9825 47.6164 47.7075 47.8365 47.9002 48.1026 48.2340 48.2776 48.3979 48.4537 48.6664 48.9669 49.0930 49.1305 49.2462 49.7345 51.3037 51.9289 52.3745 52.6381 53.4151 54.7582 56.2695 60.2277 64.8428 65.1051 66.4910 67.0874 68.3686 68.7748 69.6216 70.1270 72.4950 72.5841 74.3076 75.0905 76.5115 80.0377 81.9467 87.8118 88.9034 89.0039 270.3027 687.1793 688.5984 693.0855 695.3164 698.5717 890.5334 890.9568 899.0046 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 0.526829 -0.897415 0.476655 -0.870263 0.474596 0.480039 0.467583 -0.819806 0.525796 -0.902241 0.476593 0.476684 -0.868356 0.470117 0.475210 0.701041 -0.394718 -0.399944 -0.398400 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 0.4732 8.8974 0.5233 8.8703 0.5254 0.5200 0.5324 8.8198 0.4742 8.9022 0.5234 0.5233 8.8684 0.5299 0.5248 4.2990 9.3947 9.3999 9.3984 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 0.5268 -0.8974 0.4767 -0.8703 0.4746 0.4800 0.4676 -0.8198 0.5258 -0.9022 0.4766 0.4767 -0.8684 0.4701 0.4752 0.7010 -0.3947 -0.3999 -0.3984 0.7441 1.6857 0.7579 1.6856 0.7592 0.7933 0.7758 1.8117 0.7441 1.6704 0.7975 0.7580 1.6906 0.7730 0.7589 3.6715 1.0021 0.9976 1.0034 0.7441 1.6857 0.7579 1.6856 0.7592 0.7933 0.7758 1.8117 0.7441 1.6704 0.7975 0.7580 1.6906 0.7730 0.7589 3.6715 1.0021 0.9976 1.0034 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4995 0.2377 0.7558 0.6300 0.2276 0.7609 0.7494 0.1589 0.1621 0.5095 0.7487 0.6372 0.7577 0.7487 0.7602 0.9681 0.9422 0.9683 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006449443 -705.381332674188 -4.44374 3.78830 -0.65544 11.99314 -10.69043 1.30270 14.77831 -11.17357 3.60474 3.88855 9.88391 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:-1.0905,.6275,-.721;.5166,.687,1.8162;.1843,-.0865,2.2871;-2.6307,1.9724,1.8195;-2.6762,2.9344,1.81;1.5014,.5826,1.8093;-1.7304,1.7779,2.1042;-.0981,.3499,-.6099;.1495,.4854,.3824;-2.4728,1.1536,-.7469;-2.6083,1.4699,.1804;-3.0787,.4115,-.8515;3.1549,.3042,1.549;3.1306,-.0781,.6644;3.3932,-.4346,2.1199;.3462,-.9593,-1.2058;-.162,-1.0253,-2.4922;1.7391,-.9547,-1.2143;-.1169,-2.0281,-.4472; 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 541.0396224045 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 2.067e-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:-1.0905,.6275,-.721;.5166,.687,1.8162;.1843,-.0865,2.2871;-2.6307,1.9724,1.8195;-2.6762,2.9344,1.81;1.5014,.5826,1.8093;-1.7304,1.7779,2.1042;-.0981,.3499,-.6099;.1495,.4854,.3824;-2.4728,1.1536,-.7469;-2.6083,1.4699,.1804;-3.0787,.4115,-.8515;3.1549,.3042,1.549;3.1306,-.0781,.6644;3.3932,-.4346,2.1199;.3462,-.9593,-1.2058;-.162,-1.0253,-2.4922;1.7391,-.9547,-1.2143;-.1169,-2.0281,-.4472; 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 940.8813 GEPOL Surface-area 711.6662 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43522798 541.03962240 -1246.47485038 -2056.65712986 810.18227948 -0.07304568 -1406.55618213 701.12095415 2.00615339 40.999984246506 40.999984246506 81.999968493012 -44.222213884391 -3.736984977190 -47.959198861581 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 -681.5888 -681.5589 -681.5091 -531.1454 -530.6561 -530.6540 -530.6045 -530.5981 -192.1797 -35.6292 -34.3366 -34.2637 -31.4805 -30.7953 -30.6620 -30.3551 -30.1594 -17.6953 -17.2857 -16.4429 -16.3317 -16.2209 -16.1245 -15.9568 -15.2436 -14.9800 -13.4684 -13.0274 -12.9734 -12.7546 -12.6580 -12.4933 -12.2538 -12.0426 -11.9249 -11.4563 -11.2809 -10.5455 -10.4315 -10.4015 -10.3580 2.9629 3.7503 4.6107 4.9378 5.7922 6.4727 6.7266 6.9404 7.4976 8.0147 8.4742 8.8285 9.8212 10.6767 11.3708 12.9452 13.6957 14.9894 21.9845 22.1630 23.0292 23.3229 23.6415 24.9776 25.3615 25.6424 25.9603 26.4158 27.0691 27.1493 27.3137 27.9799 28.5747 29.0870 29.6911 30.4252 30.8417 31.1169 31.3336 32.0517 32.0892 32.4402 32.6701 32.9130 33.1170 33.4382 33.6514 34.1031 34.5352 34.9695 35.1580 35.3474 36.4831 36.5820 37.2903 37.4186 38.0363 39.2539 40.8345 41.4383 45.1452 46.0297 46.2034 46.9833 47.6169 47.7087 47.8369 47.9005 48.1032 48.2342 48.2788 48.3989 48.4541 48.6667 48.9673 49.0939 49.1304 49.2471 49.7355 51.3040 51.9293 52.3741 52.6388 53.4155 54.7581 56.2694 60.2271 64.8436 65.1065 66.4906 67.0871 68.3696 68.7748 69.6213 70.1268 72.4956 72.5858 74.3073 75.0919 76.5114 80.0373 81.9462 87.8116 88.9031 89.0036 270.3021 687.1823 688.6027 693.0876 695.3182 698.5707 890.5336 890.9565 899.0046 -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 0.526841 -0.897326 0.476619 -0.870153 0.474549 0.480007 0.467537 -0.819839 0.525794 -0.902278 0.476599 0.476694 -0.868335 0.470108 0.475197 0.701033 -0.394717 -0.399941 -0.398390 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 0.4732 8.8973 0.5234 8.8702 0.5255 0.5200 0.5325 8.8198 0.4742 8.9023 0.5234 0.5233 8.8683 0.5299 0.5248 4.2990 9.3947 9.3999 9.3984 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 0.5268 -0.8973 0.4766 -0.8702 0.4745 0.4800 0.4675 -0.8198 0.5258 -0.9023 0.4766 0.4767 -0.8683 0.4701 0.4752 0.7010 -0.3947 -0.3999 -0.3984 0.7441 1.6858 0.7579 1.6857 0.7593 0.7933 0.7759 1.8117 0.7441 1.6704 0.7975 0.7580 1.6907 0.7730 0.7589 3.6715 1.0021 0.9976 1.0035 0.7441 1.6858 0.7579 1.6857 0.7593 0.7933 0.7759 1.8117 0.7441 1.6704 0.7975 0.7580 1.6907 0.7730 0.7589 3.6715 1.0021 0.9976 1.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4995 0.2377 0.7558 0.6300 0.2277 0.7610 0.7494 0.1589 0.1621 0.5094 0.7487 0.6372 0.7577 0.7487 0.7602 0.9681 0.9422 0.9683 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006449443 -705.381309931207 -4.44374 3.78822 -0.65552 11.99314 -10.69043 1.30271 14.77831 -11.17348 3.60483 3.88865 9.88416