Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2251,-.0054,-.8221;.1002,-.9163,.2452;-.9869,-.0201,-1.5561;.4541,1.2696,-.3162;1.337,-.3636,-1.7022;-2.4433,.4749,-.6534;2.539,-.6967,-1.1236;1.9097,-2.0199,1.5617;-1.1414,3.0415,.2596;-2.019,.0551,2.7481;3.4662,-.9989,-.6677;3.9826,-.2052,-.4588;-3.0063,.8416,.0621;-2.6614,1.8179,.1963;3.2456,-1.4792,.2268;-2.7525,.2912,.9129;-2.0969,3.1614,.3423;-2.3465,3.6731,-.4371;2.8618,-2.1558,1.4775;2.9649,-3.1083,1.3601;-2.2893,-.5343,2.0333;-1.4616,-.9021,1.6937;1.1109,-1.0687,-2.3239; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 674.7241023969 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.962e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2251,-.0054,-.8221;.1002,-.9163,.2452;-.9869,-.0201,-1.5561;.4541,1.2696,-.3162;1.337,-.3636,-1.7022;-2.4433,.4749,-.6534;2.539,-.6967,-1.1236;1.9097,-2.0199,1.5617;-1.1414,3.0415,.2596;-2.019,.0551,2.7481;3.4662,-.9989,-.6677;3.9826,-.2052,-.4588;-3.0063,.8416,.0621;-2.6614,1.8179,.1963;3.2456,-1.4792,.2268;-2.7525,.2912,.9129;-2.0969,3.1614,.3423;-2.3465,3.6731,-.4371;2.8618,-2.1558,1.4775;2.9649,-3.1083,1.3601;-2.2893,-.5343,2.0333;-1.4616,-.9021,1.6937;1.1109,-1.0687,-2.3239; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1615 GEPOL Volume 1050.2230 GEPOL Surface-area 774.4479 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16679956 674.72410240 -1456.89090196 -2413.82420517 956.93330322 -0.14495976 -1559.36991505 777.20311549 2.00638660 46.000028639428 46.000028639428 92.000057278856 -49.255659027985 -4.187322007122 -53.442981035107 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0227 -681.8015 -681.7070 -532.1086 -532.0464 -531.2518 -531.2120 -531.2109 -530.7377 -192.2830 -35.8069 -34.5686 -34.4243 -32.5528 -32.4206 -31.2059 -31.0963 -30.9994 -30.4577 -17.8982 -17.6246 -17.6034 -17.4931 -17.3786 -16.7372 -16.7197 -16.7025 -16.1889 -15.4213 -15.2846 -14.0381 -13.7826 -13.3339 -13.1712 -12.9778 -12.8850 -12.8257 -12.6511 -12.2769 -12.1482 -11.7179 -11.5017 -11.0838 -11.0235 -10.9477 -10.5817 2.8758 3.3362 3.9230 4.2901 4.7588 5.3800 5.6099 5.7911 6.5956 7.6225 7.6957 8.2309 8.6117 9.3412 9.3778 9.6501 10.3052 12.6158 12.7398 13.0320 14.7192 20.4299 21.5670 21.7125 21.8576 22.6801 23.2560 23.8469 23.9307 24.2320 24.5150 25.6953 25.9120 25.9639 26.0306 26.6005 27.1349 27.4808 27.8832 28.1619 28.8888 29.2252 30.1158 30.6116 30.7596 31.0146 31.3921 31.7284 31.9003 31.9395 32.2183 32.3772 32.9606 33.4631 33.7433 33.8868 34.1493 34.9108 35.3325 35.8646 36.4046 37.0079 37.4766 38.2437 38.5926 38.9154 40.7581 41.2793 42.3013 44.8468 45.6767 45.8019 46.0546 46.3995 46.4939 46.9050 47.2592 47.3410 47.4575 47.6221 47.6770 47.7287 48.1709 48.3512 48.4517 48.7956 48.8605 49.0777 49.2991 49.5520 49.9716 50.2233 51.3200 51.5798 52.2530 52.7145 53.2752 56.4247 62.1600 64.6884 64.7289 65.0035 65.2020 66.1906 67.9423 68.3603 69.5202 70.6224 71.9447 72.1187 72.4136 72.8213 76.3815 76.6710 78.2706 80.0879 82.7493 87.2881 88.7270 88.9363 270.5897 687.7098 688.1257 691.6463 694.0111 696.9847 697.3718 889.9913 890.1514 898.7149 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.716514 -0.407836 -0.417094 -0.392011 -0.770050 0.517895 0.545580 0.486040 0.487238 0.490648 -0.859089 0.516813 -0.866951 0.518861 0.520310 0.519295 -0.854789 0.492457 -0.855611 0.491739 -0.862310 0.486060 0.496290 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2835 9.4078 9.4171 9.3920 8.7700 0.4821 0.4544 0.5140 0.5128 0.5094 8.8591 0.4832 8.8670 0.4811 0.4797 0.4807 8.8548 0.5075 8.8556 0.5083 8.8623 0.5139 0.5037 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7165 -0.4078 -0.4171 -0.3920 -0.7700 0.5179 0.5456 0.4860 0.4872 0.4906 -0.8591 0.5168 -0.8670 0.5189 0.5203 0.5193 -0.8548 0.4925 -0.8556 0.4917 -0.8623 0.4861 0.4963 3.6356 1.0002 0.9919 1.0112 1.8791 0.7523 0.7159 0.7575 0.7572 0.7451 1.7488 0.7223 1.7452 0.7533 0.7514 0.7525 1.7344 0.7429 1.7310 0.7436 1.7267 0.7677 0.7366 3.6356 1.0002 0.9919 1.0112 1.8791 0.7523 0.7159 0.7575 0.7572 0.7451 1.7488 0.7223 1.7452 0.7533 0.7514 0.7525 1.7344 0.7429 1.7310 0.7436 1.7267 0.7677 0.7366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8894 0.8412 0.9561 0.8579 0.1081 0.2548 0.7251 0.6401 0.4539 0.7350 0.7325 0.7456 0.7203 0.5194 0.5184 0.5171 0.2351 0.2307 0.2377 0.7435 0.7442 0.7132 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008037768 -782.101186943636 1.12862 0.29314 1.42176 -0.68862 0.30805 -0.38056 6.41754 -5.44122 0.97632 1.76619 4.48930 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2264,-.0075,-.8259;.1021,-.9155,.244;-.9866,-.025,-1.5589;.4556,1.269,-.3233;1.3382,-.3677,-1.7053;-2.4419,.4758,-.6542;2.542,-.6989,-1.1252;1.912,-2.0207,1.5622;-1.1441,3.0484,.2651;-2.0233,.0566,2.7497;3.4685,-.9969,-.6672;3.9795,-.2011,-.4554;-3.0052,.8428,.0613;-2.6613,1.8189,.1978;3.2477,-1.48,.2257;-2.7539,.2916,.9119;-2.0999,3.1638,.3448;-2.3486,3.6774,-.434;2.8639,-2.1571,1.4765;2.9657,-3.1094,1.3577;-2.293,-.5328,2.0344;-1.4653,-.9036,1.6985;1.1135,-1.0761,-2.3218; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 674.4064558300 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.965e-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 0.012 sec Total time needed 0.019 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2264,-.0075,-.8259;.1021,-.9155,.244;-.9866,-.025,-1.5589;.4556,1.269,-.3233;1.3382,-.3677,-1.7053;-2.4419,.4758,-.6542;2.542,-.6989,-1.1252;1.912,-2.0207,1.5622;-1.1441,3.0484,.2651;-2.0233,.0566,2.7497;3.4685,-.9969,-.6672;3.9795,-.2011,-.4554;-3.0052,.8428,.0613;-2.6613,1.8189,.1978;3.2477,-1.48,.2257;-2.7539,.2916,.9119;-2.0999,3.1638,.3448;-2.3486,3.6774,-.434;2.8639,-2.1571,1.4765;2.9657,-3.1094,1.3577;-2.293,-.5328,2.0344;-1.4653,-.9036,1.6985;1.1135,-1.0761,-2.3218; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1615 GEPOL Volume 1050.6888 GEPOL Surface-area 775.5008 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16671894 674.40645583 -1456.57317477 -2413.20720369 956.63402892 -0.14507622 -1559.37351466 777.20679572 2.00638173 46.000026496752 46.000026496752 92.000052993504 -49.256081318997 -4.187261549228 -53.443342868225 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0095 -681.7914 -681.6990 -532.1223 -532.0596 -531.2504 -531.2110 -531.2106 -530.7400 -192.2792 -35.7979 -34.5599 -34.4155 -32.5563 -32.4328 -31.2060 -31.0985 -31.0002 -30.4639 -17.8987 -17.6306 -17.6121 -17.5002 -17.3821 -16.7363 -16.7190 -16.7010 -16.1865 -15.4141 -15.2785 -14.0359 -13.7837 -13.3305 -13.1681 -12.9741 -12.8831 -12.8260 -12.6546 -12.2707 -12.1417 -11.7102 -11.5023 -11.0844 -11.0251 -10.9479 -10.5812 2.8758 3.3349 3.9209 4.2930 4.7641 5.3780 5.6091 5.7891 6.5861 7.6214 7.6944 8.2256 8.6077 9.3387 9.3758 9.6513 10.3004 12.6125 12.7404 13.0295 14.7188 20.4417 21.5646 21.7141 21.8474 22.6749 23.2550 23.8493 23.9288 24.2319 24.5183 25.7025 25.9154 25.9682 26.0356 26.6077 27.1280 27.4733 27.8871 28.1628 28.8857 29.2343 30.1106 30.6057 30.7617 31.0176 31.3804 31.7247 31.9011 31.9423 32.2155 32.3852 32.9596 33.4657 33.7365 33.8903 34.1528 34.9133 35.3316 35.8611 36.4093 37.0021 37.4777 38.2428 38.5760 38.8698 40.7315 41.2649 42.3073 44.8442 45.6745 45.8062 46.0549 46.3917 46.4848 46.8957 47.2572 47.3409 47.4529 47.6218 47.6764 47.7228 48.1661 48.3498 48.4471 48.7974 48.8614 49.0794 49.2957 49.5436 49.9632 50.2109 51.3136 51.5800 52.2521 52.7137 53.2684 56.4243 62.1577 64.6915 64.7338 65.0283 65.1778 66.1836 67.9401 68.3559 69.5145 70.6188 71.9486 72.1200 72.4037 72.8418 76.3790 76.6673 78.2783 80.0653 82.7510 87.2796 88.7173 88.9414 270.5821 687.6912 688.1225 691.6294 694.0001 696.9694 697.3504 889.9950 890.1563 898.7122 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.716333 -0.407938 -0.417267 -0.392310 -0.770242 0.518060 0.545499 0.486041 0.487290 0.490666 -0.858814 0.516955 -0.867084 0.519061 0.520416 0.519412 -0.854745 0.492483 -0.855547 0.491722 -0.862085 0.486009 0.496086 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2837 9.4079 9.4173 9.3923 8.7702 0.4819 0.4545 0.5140 0.5127 0.5093 8.8588 0.4830 8.8671 0.4809 0.4796 0.4806 8.8547 0.5075 8.8555 0.5083 8.8621 0.5140 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7163 -0.4079 -0.4173 -0.3923 -0.7702 0.5181 0.5455 0.4860 0.4873 0.4907 -0.8588 0.5170 -0.8671 0.5191 0.5204 0.5194 -0.8547 0.4925 -0.8555 0.4917 -0.8621 0.4860 0.4961 3.6360 0.9999 0.9918 1.0107 1.8789 0.7522 0.7162 0.7574 0.7570 0.7451 1.7492 0.7222 1.7450 0.7531 0.7513 0.7524 1.7344 0.7429 1.7312 0.7436 1.7269 0.7675 0.7367 3.6360 0.9999 0.9918 1.0107 1.8789 0.7522 0.7162 0.7574 0.7570 0.7451 1.7492 0.7222 1.7450 0.7531 0.7513 0.7524 1.7344 0.7429 1.7312 0.7436 1.7269 0.7675 0.7367 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8901 0.8411 0.9562 0.8579 0.1081 0.2545 0.7253 0.6400 0.4546 0.7351 0.7329 0.7456 0.7202 0.5193 0.5184 0.5172 0.2349 0.2308 0.2375 0.7435 0.7442 0.7139 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008028488 -782.101252618873 1.11560 0.30076 1.41636 -0.67358 0.29704 -0.37654 6.45775 -5.45784 0.99990 1.77417 4.50958 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2317,-.0154,-.8401;.1095,-.9147,.237;-.9839,-.0384,-1.5699;.4626,1.2657,-.3482;1.3427,-.383,-1.7181;-2.4356,.4757,-.6559;2.5522,-.7059,-1.1256;1.9209,-2.0268,1.5616;-1.1561,3.0697,.2823;-2.0428,.0613,2.7585;3.4761,-.9924,-.6644;3.9752,-.1901,-.451;-2.999,.8461,.058;-2.6639,1.8251,.1922;3.2552,-1.4755,.2284;-2.751,.3011,.9124;-2.1128,3.1727,.3561;-2.3603,3.6948,-.4177;2.8726,-2.1633,1.4736;2.9721,-3.1147,1.3478;-2.3111,-.527,2.0415;-1.4839,-.909,1.7182;1.1218,-1.104,-2.3184; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 673.1105735022 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2317,-.0154,-.8401;.1095,-.9147,.237;-.9839,-.0384,-1.5699;.4626,1.2657,-.3482;1.3427,-.383,-1.7181;-2.4356,.4757,-.6559;2.5522,-.7059,-1.1256;1.9209,-2.0268,1.5616;-1.1561,3.0697,.2823;-2.0428,.0613,2.7585;3.4761,-.9924,-.6644;3.9752,-.1901,-.451;-2.999,.8461,.058;-2.6639,1.8251,.1922;3.2552,-1.4755,.2284;-2.751,.3011,.9124;-2.1128,3.1727,.3561;-2.3603,3.6948,-.4177;2.8726,-2.1633,1.4736;2.9721,-3.1147,1.3478;-2.3111,-.527,2.0415;-1.4839,-.909,1.7182;1.1218,-1.104,-2.3184; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1614 GEPOL Volume 1052.8843 GEPOL Surface-area 779.7539 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16629584 673.11057350 -1455.27686934 -2410.68336102 955.40649168 -0.14574510 -1559.37585318 777.20955734 2.00637761 46.000019151407 46.000019151407 92.000038302813 -49.256615451437 -4.186971718769 -53.443587170206 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9921 -681.7651 -681.6784 -532.1225 -532.0733 -531.2493 -531.2179 -531.2137 -530.7089 -192.2541 -35.7700 -34.5344 -34.3870 -32.5576 -32.4625 -31.2098 -31.1031 -31.0054 -30.4442 -17.8873 -17.6414 -17.6304 -17.5132 -17.3792 -16.7324 -16.7168 -16.6982 -16.1678 -15.3907 -15.2548 -14.0186 -13.7739 -13.3180 -13.1570 -12.9673 -12.8740 -12.8252 -12.6629 -12.2523 -12.1184 -11.6867 -11.4897 -11.0893 -11.0289 -10.9535 -10.5591 2.8736 3.3284 3.9089 4.2959 4.7710 5.3738 5.6022 5.7783 6.5434 7.6082 7.6980 8.2142 8.6043 9.3297 9.3778 9.6622 10.3093 12.6078 12.7573 13.0324 14.7293 20.4849 21.5644 21.7145 21.8352 22.6729 23.2579 23.8563 23.9271 24.2339 24.5225 25.7317 25.9265 25.9745 26.0448 26.6189 27.1207 27.4562 27.8899 28.1552 28.8587 29.2566 30.0743 30.5744 30.7601 31.0204 31.3485 31.6909 31.9022 31.9621 32.2135 32.4094 32.9585 33.4658 33.7180 33.8957 34.1702 34.9261 35.3279 35.8707 36.4270 36.9802 37.4602 38.2062 38.5142 38.7692 40.6472 41.1907 42.3346 44.8521 45.6890 45.8156 46.0589 46.3713 46.4621 46.8713 47.2487 47.3341 47.4344 47.6188 47.6768 47.7002 48.1544 48.3535 48.4478 48.8080 48.8764 49.0871 49.2877 49.5303 49.9578 50.1764 51.3034 51.5741 52.2455 52.7128 53.2693 56.4371 62.1699 64.6874 64.7397 65.0516 65.1430 66.1738 67.9289 68.3623 69.5118 70.6410 71.9462 72.1125 72.3753 72.8750 76.3515 76.6431 78.3106 79.9612 82.7584 87.2668 88.7095 88.9486 270.5679 687.6305 688.1216 691.5908 693.9918 696.9784 697.3363 890.0020 890.1698 898.7049 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715486 -0.408477 -0.418069 -0.393527 -0.770687 0.518508 0.545052 0.486078 0.487510 0.490824 -0.857202 0.517390 -0.867134 0.519357 0.520708 0.519652 -0.854396 0.492509 -0.855363 0.491755 -0.861052 0.485880 0.495197 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2845 9.4085 9.4181 9.3935 8.7707 0.4815 0.4549 0.5139 0.5125 0.5092 8.8572 0.4826 8.8671 0.4806 0.4793 0.4803 8.8544 0.5075 8.8554 0.5082 8.8611 0.5141 0.5048 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7155 -0.4085 -0.4181 -0.3935 -0.7707 0.5185 0.5451 0.4861 0.4875 0.4908 -0.8572 0.5174 -0.8671 0.5194 0.5207 0.5197 -0.8544 0.4925 -0.8554 0.4918 -0.8611 0.4859 0.4952 3.6380 0.9984 0.9909 1.0088 1.8785 0.7519 0.7175 0.7573 0.7559 0.7449 1.7516 0.7218 1.7444 0.7530 0.7511 0.7521 1.7348 0.7429 1.7315 0.7436 1.7279 0.7664 0.7374 3.6380 0.9984 0.9909 1.0088 1.8785 0.7519 0.7175 0.7573 0.7559 0.7449 1.7516 0.7218 1.7444 0.7530 0.7511 0.7521 1.7348 0.7429 1.7315 0.7436 1.7279 0.7664 0.7374 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8930 0.8404 0.9564 0.8586 0.1080 0.2526 0.7261 0.6396 0.4578 0.7353 0.7342 0.7454 0.7198 0.5189 0.5184 0.5175 0.2347 0.2310 0.2369 0.7435 0.7442 0.7169 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007991829 -782.101364121342 1.06363 0.34227 1.40590 -0.61438 0.25961 -0.35477 6.60294 -5.52454 1.07839 1.80703 4.59310 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2402,-.024,-.8576;.1211,-.9095,.2307;-.9793,-.0538,-1.5818;.4735,1.264,-.3833;1.3477,-.4032,-1.7352;-2.4233,.481,-.6595;2.5673,-.7142,-1.129;1.933,-2.034,1.5588;-1.1715,3.1002,.3042;-2.0702,.074,2.768;3.4876,-.9856,-.6624;3.9683,-.1741,-.4392;-2.9897,.8517,.0513;-2.6578,1.8294,.1972;3.2664,-1.4788,.2254;-2.7583,.3007,.9059;-2.1305,3.186,.3706;-2.3792,3.714,-.3988;2.8846,-2.1704,1.468;2.9823,-3.1213,1.3364;-2.3376,-.5171,2.0529;-1.5121,-.919,1.7491;1.1298,-1.1439,-2.3134; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.3488869038 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.984e-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 0.009 sec Total time needed 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2402,-.024,-.8576;.1211,-.9095,.2307;-.9793,-.0538,-1.5818;.4735,1.264,-.3833;1.3477,-.4032,-1.7352;-2.4233,.481,-.6595;2.5673,-.7142,-1.129;1.933,-2.034,1.5588;-1.1715,3.1002,.3042;-2.0702,.074,2.768;3.4876,-.9856,-.6624;3.9683,-.1741,-.4392;-2.9897,.8517,.0513;-2.6578,1.8294,.1972;3.2664,-1.4788,.2254;-2.7583,.3007,.9059;-2.1305,3.186,.3706;-2.3792,3.714,-.3988;2.8846,-2.1704,1.468;2.9823,-3.1213,1.3364;-2.3376,-.5171,2.0529;-1.5121,-.919,1.7491;1.1298,-1.1439,-2.3134; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1619 GEPOL Volume 1056.0728 GEPOL Surface-area 785.3893 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16575612 671.34888690 -1453.51464302 -2407.26397987 953.74933684 -0.14660427 -1559.36830406 777.20254794 2.00638599 46.000005478941 46.000005478941 92.000010957881 -49.255868534793 -4.186496534191 -53.442365068984 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9678 -681.7277 -681.6484 -532.1263 -532.1052 -531.2514 -531.2219 -531.2218 -530.6830 -192.2202 -35.7361 -34.5015 -34.3512 -32.5581 -32.4921 -31.2067 -31.1088 -31.0054 -30.4045 -17.8751 -17.6546 -17.6473 -17.5285 -17.3639 -16.7277 -16.7144 -16.6899 -16.1399 -15.3621 -15.2234 -13.9958 -13.7624 -13.3035 -13.1428 -12.9564 -12.8596 -12.8220 -12.6710 -12.2271 -12.0869 -11.6561 -11.4717 -11.0930 -11.0357 -10.9544 -10.5291 2.8665 3.3148 3.8870 4.2884 4.7615 5.3730 5.5910 5.7640 6.4839 7.5864 7.6969 8.1910 8.5931 9.3185 9.3777 9.6602 10.3053 12.6074 12.7856 13.0317 14.7462 20.5399 21.5692 21.7213 21.8152 22.6501 23.2523 23.8583 23.9182 24.2352 24.5326 25.7646 25.9293 25.9757 26.0561 26.6193 27.0843 27.4228 27.8764 28.1397 28.8229 29.2653 30.0335 30.5359 30.7624 31.0385 31.2986 31.6748 31.9090 31.9763 32.1941 32.4308 32.9507 33.4536 33.6994 33.9076 34.1972 34.9452 35.3498 35.8709 36.4487 36.9641 37.4451 38.1010 38.4521 38.6518 40.5114 41.0912 42.3462 44.8627 45.7254 45.8329 46.0619 46.3550 46.4336 46.8423 47.2408 47.3418 47.4294 47.6228 47.6706 47.6804 48.1358 48.3470 48.4480 48.8124 48.8770 49.1077 49.2785 49.5124 49.9428 50.1331 51.2893 51.5635 52.2442 52.6977 53.2783 56.4390 62.2029 64.6807 64.7238 64.9391 65.1989 66.1610 67.8954 68.2897 69.5575 70.6910 71.9294 72.0968 72.3172 72.8680 76.3103 76.6161 78.3443 79.7762 82.7750 87.2535 88.7181 88.9502 270.5589 687.5476 688.1146 691.5077 693.9691 696.9704 697.2805 890.0172 890.1967 898.6941 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.713921 -0.408985 -0.418978 -0.394989 -0.771249 0.519040 0.544443 0.486201 0.487885 0.490919 -0.855594 0.518268 -0.867484 0.519784 0.521119 0.520059 -0.854046 0.492560 -0.855083 0.491894 -0.859772 0.485872 0.494214 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2861 9.4090 9.4190 9.3950 8.7712 0.4810 0.4556 0.5138 0.5121 0.5091 8.8556 0.4817 8.8675 0.4802 0.4789 0.4799 8.8540 0.5074 8.8551 0.5081 8.8598 0.5141 0.5058 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7139 -0.4090 -0.4190 -0.3950 -0.7712 0.5190 0.5444 0.4862 0.4879 0.4909 -0.8556 0.5183 -0.8675 0.5198 0.5211 0.5201 -0.8540 0.4926 -0.8551 0.4919 -0.8598 0.4859 0.4942 3.6410 0.9968 0.9898 1.0064 1.8780 0.7517 0.7193 0.7570 0.7545 0.7447 1.7542 0.7209 1.7438 0.7527 0.7508 0.7519 1.7350 0.7428 1.7322 0.7434 1.7290 0.7648 0.7382 3.6410 0.9968 0.9898 1.0064 1.8780 0.7517 0.7193 0.7570 0.7545 0.7447 1.7542 0.7209 1.7438 0.7527 0.7508 0.7519 1.7350 0.7428 1.7322 0.7434 1.7290 0.7648 0.7382 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8974 0.8389 0.9566 0.8598 0.1085 0.2501 0.7271 0.6386 0.4621 0.7354 0.7356 0.7452 0.7191 0.5179 0.5182 0.5183 0.2343 0.2318 0.2356 0.7434 0.7440 0.7208 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007942756 -782.101477803941 0.98156 0.40742 1.38898 -0.57683 0.21676 -0.36007 6.79031 -5.60167 1.18864 1.86327 4.73606 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2414,-.023,-.8571;.1218,-.9042,.2343;-.9789,-.0526,-1.5799;.4758,1.2663,-.3877;1.3469,-.4055,-1.7353;-2.419,.4804,-.6595;2.5698,-.715,-1.1319;1.9344,-2.0351,1.557;-1.1722,3.1028,.3064;-2.0757,.0748,2.7684;3.489,-.9851,-.6628;3.9676,-.1728,-.4375;-2.9876,.8505,.0496;-2.6583,1.8297,.1916;3.2669,-1.4802,.2241;-2.7546,.3034,.906;-2.1321,3.1856,.3718;-2.3822,3.7142,-.3965;2.8859,-2.1714,1.466;2.9845,-3.1224,1.3343;-2.3419,-.5171,2.0538;-1.5167,-.922,1.7537;1.1274,-1.1491,-2.3104; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.3265594783 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.992e-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 0.010 sec Total time needed 0.017 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2414,-.023,-.8571;.1218,-.9042,.2343;-.9789,-.0526,-1.5799;.4758,1.2663,-.3877;1.3469,-.4055,-1.7353;-2.419,.4804,-.6595;2.5698,-.715,-1.1319;1.9344,-2.0351,1.557;-1.1722,3.1028,.3064;-2.0757,.0748,2.7684;3.489,-.9851,-.6628;3.9676,-.1728,-.4375;-2.9876,.8505,.0496;-2.6583,1.8297,.1916;3.2669,-1.4802,.2241;-2.7546,.3034,.906;-2.1321,3.1856,.3718;-2.3822,3.7142,-.3965;2.8859,-2.1714,1.466;2.9845,-3.1224,1.3343;-2.3419,-.5171,2.0538;-1.5167,-.922,1.7537;1.1274,-1.1491,-2.3104; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1618 GEPOL Volume 1056.2170 GEPOL Surface-area 785.6331 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16566661 671.32655948 -1453.49222608 -2407.22492200 953.73269592 -0.14668547 -1559.36575144 777.20008483 2.00638906 46.000002368567 46.000002368567 92.000004737134 -49.255938877180 -4.186538668028 -53.442477545209 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9731 -681.7045 -681.6335 -532.1377 -532.1339 -531.2420 -531.2231 -531.2154 -530.6570 -192.2233 -35.7363 -34.5013 -34.3445 -32.5632 -32.4978 -31.2041 -31.1094 -31.0046 -30.3918 -17.8783 -17.6572 -17.6508 -17.5320 -17.3571 -16.7292 -16.7151 -16.6914 -16.1372 -15.3610 -15.2205 -13.9970 -13.7620 -13.3013 -13.1391 -12.9551 -12.8558 -12.8211 -12.6723 -12.2238 -12.0805 -11.6503 -11.4680 -11.0929 -11.0380 -10.9548 -10.5191 2.8682 3.3141 3.8863 4.2870 4.7587 5.3831 5.5918 5.7648 6.4804 7.5846 7.6984 8.1878 8.5975 9.3229 9.3804 9.6642 10.2907 12.6144 12.7910 13.0265 14.7529 20.5366 21.5674 21.7211 21.8111 22.6532 23.2520 23.8535 23.9122 24.2380 24.5318 25.7663 25.9308 25.9719 26.0555 26.6144 27.0820 27.4286 27.8731 28.1384 28.8191 29.2686 30.0325 30.5389 30.7549 31.0371 31.2993 31.6681 31.9103 31.9787 32.2003 32.4312 32.9504 33.4509 33.7017 33.9107 34.2098 34.9599 35.3383 35.8621 36.4562 36.9730 37.4505 38.0935 38.4605 38.6525 40.5127 41.0805 42.3519 44.8587 45.7430 45.8354 46.0607 46.3522 46.4300 46.8519 47.2413 47.3414 47.4341 47.6201 47.6715 47.6808 48.1318 48.3505 48.4533 48.8275 48.8824 49.1096 49.2777 49.5144 49.9405 50.1344 51.2968 51.5605 52.2416 52.7038 53.2764 56.4458 62.2288 64.6804 64.7227 64.9428 65.1982 66.1578 67.8998 68.2732 69.6031 70.7132 71.9288 72.0951 72.3279 72.8619 76.3103 76.6371 78.3568 79.7529 82.7893 87.2527 88.7389 88.9528 270.5707 687.5496 688.1086 691.5229 693.9845 696.9878 697.2535 890.0229 890.2220 898.7029 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712868 -0.408669 -0.418939 -0.394755 -0.770726 0.519026 0.544372 0.486245 0.487940 0.490889 -0.855951 0.518444 -0.867886 0.519774 0.521266 0.520124 -0.853885 0.492497 -0.854966 0.491946 -0.859558 0.485841 0.494104 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2871 9.4087 9.4189 9.3948 8.7707 0.4810 0.4556 0.5138 0.5121 0.5091 8.8560 0.4816 8.8679 0.4802 0.4787 0.4799 8.8539 0.5075 8.8550 0.5081 8.8596 0.5142 0.5059 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7129 -0.4087 -0.4189 -0.3948 -0.7707 0.5190 0.5444 0.4862 0.4879 0.4909 -0.8560 0.5184 -0.8679 0.5198 0.5213 0.5201 -0.8539 0.4925 -0.8550 0.4919 -0.8596 0.4858 0.4941 3.6423 0.9972 0.9898 1.0066 1.8786 0.7518 0.7195 0.7570 0.7544 0.7447 1.7537 0.7208 1.7432 0.7527 0.7506 0.7518 1.7353 0.7429 1.7324 0.7434 1.7293 0.7647 0.7383 3.6423 0.9972 0.9898 1.0066 1.8786 0.7518 0.7195 0.7570 0.7544 0.7447 1.7537 0.7208 1.7432 0.7527 0.7506 0.7518 1.7353 0.7429 1.7324 0.7434 1.7293 0.7647 0.7383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8982 0.8384 0.9569 0.8604 0.1091 0.2500 0.7272 0.6381 0.4624 0.7354 0.7357 0.7453 0.7189 0.5173 0.5181 0.5182 0.2344 0.2321 0.2356 0.7434 0.7440 0.7211 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007940934 -782.101392715584 0.97244 0.41877 1.39120 -0.59542 0.22962 -0.36581 6.79012 -5.59563 1.19448 1.86977 4.75259 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2369,-.0133,-.8406;.1142,-.8989,.246;-.9818,-.036,-1.5654;.4712,1.2719,-.3647;1.3406,-.3922,-1.7207;-2.4164,.4792,-.6576;2.5599,-.7085,-1.1297;1.9299,-2.0316,1.555;-1.1615,3.0844,.2894;-2.0679,.0709,2.76;3.4817,-.9916,-.6664;3.9758,-.1868,-.4497;-2.9891,.8451,.0504;-2.656,1.8245,.1878;3.2603,-1.4782,.2262;-2.7501,.2993,.9067;-2.1206,3.1757,.3612;-2.3758,3.6951,-.411;2.8814,-2.1689,1.4653;2.9824,-3.1202,1.3368;-2.3322,-.5242,2.0477;-1.5064,-.9182,1.7395;1.1158,-1.1254,-2.3077; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.7562794508 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.985e-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 0.014 sec Total time needed 0.021 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2369,-.0133,-.8406;.1142,-.8989,.246;-.9818,-.036,-1.5654;.4712,1.2719,-.3647;1.3406,-.3922,-1.7207;-2.4164,.4792,-.6576;2.5599,-.7085,-1.1297;1.9299,-2.0316,1.555;-1.1615,3.0844,.2894;-2.0679,.0709,2.76;3.4817,-.9916,-.6664;3.9758,-.1868,-.4497;-2.9891,.8451,.0504;-2.656,1.8245,.1878;3.2603,-1.4782,.2262;-2.7501,.2993,.9067;-2.1206,3.1757,.3612;-2.3758,3.6951,-.411;2.8814,-2.1689,1.4653;2.9824,-3.1202,1.3368;-2.3322,-.5242,2.0477;-1.5064,-.9182,1.7395;1.1158,-1.1254,-2.3077; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1618 GEPOL Volume 1053.4455 GEPOL Surface-area 781.5201 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16622278 672.75627945 -1454.92250223 -2410.00613305 955.08363082 -0.14612386 -1559.38007044 777.21384766 2.00637196 46.000005588181 46.000005588181 92.000011176362 -49.257326777563 -4.187110989091 -53.444437766653 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9885 -681.7368 -681.6537 -532.1140 -532.1047 -531.2478 -531.2246 -531.2109 -530.6898 -192.2316 -35.7694 -34.5288 -34.3748 -32.5534 -32.4732 -31.2131 -31.1102 -31.0088 -30.4197 -17.8889 -17.6389 -17.6344 -17.5137 -17.3613 -16.7447 -16.7309 -16.7100 -16.1616 -15.3881 -15.2463 -14.0176 -13.7673 -13.3120 -13.1482 -12.9621 -12.8680 -12.8216 -12.6667 -12.2445 -12.1016 -11.6719 -11.4836 -11.0921 -11.0383 -10.9539 -10.5418 2.8776 3.3240 3.9019 4.2888 4.7620 5.4163 5.5988 5.7768 6.5144 7.5952 7.7085 8.2102 8.6267 9.3524 9.3962 9.6743 10.2895 12.6327 12.7946 13.0265 14.7671 20.4818 21.5721 21.7121 21.8315 22.6655 23.2546 23.8401 23.9158 24.2391 24.5274 25.7485 25.9277 25.9574 26.0433 26.5931 27.0849 27.4535 27.8708 28.1468 28.8441 29.2522 30.0545 30.5662 30.7528 31.0363 31.3232 31.6820 31.9047 31.9651 32.2123 32.4146 32.9671 33.4546 33.7165 33.9217 34.2126 34.9720 35.3338 35.8753 36.4548 37.0197 37.4792 38.1631 38.5288 38.7251 40.6208 41.1406 42.3432 44.8568 45.7622 45.8366 46.0715 46.3708 46.4573 46.8932 47.2459 47.3392 47.4577 47.6108 47.6646 47.7038 48.1350 48.3514 48.4556 48.8446 48.8953 49.0958 49.2890 49.5323 49.9613 50.1766 51.3187 51.5611 52.2412 52.7230 53.2683 56.4592 62.2671 64.6774 64.7276 65.0148 65.1490 66.1823 67.9517 68.3520 69.7111 70.7689 71.9493 72.0979 72.3933 72.8581 76.3696 76.7436 78.3794 79.8769 82.8024 87.2714 88.7925 88.9672 270.6307 687.6240 688.1173 691.5914 694.0061 697.0493 697.2990 890.0271 890.2382 898.7232 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711963 -0.407485 -0.418421 -0.392873 -0.769734 0.518567 0.544717 0.486485 0.487917 0.490888 -0.857412 0.517769 -0.868795 0.519145 0.521239 0.519575 -0.854006 0.492589 -0.855027 0.492200 -0.859890 0.485840 0.494750 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2880 9.4075 9.4184 9.3929 8.7697 0.4814 0.4553 0.5135 0.5121 0.5091 8.8574 0.4822 8.8688 0.4809 0.4788 0.4804 8.8540 0.5074 8.8550 0.5078 8.8599 0.5142 0.5052 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7120 -0.4075 -0.4184 -0.3929 -0.7697 0.5186 0.5447 0.4865 0.4879 0.4909 -0.8574 0.5178 -0.8688 0.5191 0.5212 0.5196 -0.8540 0.4926 -0.8550 0.4922 -0.8599 0.4858 0.4948 3.6427 0.9993 0.9904 1.0091 1.8796 0.7524 0.7184 0.7569 0.7552 0.7448 1.7516 0.7214 1.7421 0.7531 0.7502 0.7522 1.7353 0.7428 1.7323 0.7432 1.7292 0.7655 0.7378 3.6427 0.9993 0.9904 1.0091 1.8796 0.7524 0.7184 0.7569 0.7552 0.7448 1.7516 0.7214 1.7421 0.7531 0.7502 0.7522 1.7353 0.7428 1.7323 0.7432 1.7292 0.7655 0.7378 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8974 0.8367 0.9581 0.8610 0.1113 0.2510 0.7265 0.6369 0.4603 0.7349 0.7345 0.7453 0.7195 0.5166 0.5180 0.5177 0.2352 0.2325 0.2367 0.7433 0.7437 0.7193 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007978618 -782.101406686413 1.02153 0.39387 1.41540 -0.67092 0.28752 -0.38340 6.62760 -5.50880 1.11879 1.84447 4.68826 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2397,-.0141,-.8452;.1194,-.8951,.2452;-.9808,-.0405,-1.5679;.475,1.2735,-.3754;1.3419,-.3975,-1.7253;-2.4106,.4805,-.6588;2.563,-.7104,-1.1285;1.9345,-2.0341,1.5538;-1.166,3.0932,.2946;-2.0778,.0755,2.763;3.4847,-.9902,-.6667;3.9745,-.1832,-.4479;-2.9858,.8464,.0475;-2.6534,1.8252,.1905;3.2644,-1.4797,.225;-2.7541,.2979,.904;-2.1255,3.1792,.3647;-2.3814,3.7004,-.4063;2.8858,-2.1716,1.4625;2.9859,-3.1227,1.3321;-2.3422,-.5209,2.0516;-1.5169,-.9228,1.7507;1.1178,-1.1369,-2.3048; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 672.2241695752 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.983e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2397,-.0141,-.8452;.1194,-.8951,.2452;-.9808,-.0405,-1.5679;.475,1.2735,-.3754;1.3419,-.3975,-1.7253;-2.4106,.4805,-.6588;2.563,-.7104,-1.1285;1.9345,-2.0341,1.5538;-1.166,3.0932,.2946;-2.0778,.0755,2.763;3.4847,-.9902,-.6667;3.9745,-.1832,-.4479;-2.9858,.8464,.0475;-2.6534,1.8252,.1905;3.2644,-1.4797,.225;-2.7541,.2979,.904;-2.1255,3.1792,.3647;-2.3814,3.7004,-.4063;2.8858,-2.1716,1.4625;2.9859,-3.1227,1.3321;-2.3422,-.5209,2.0516;-1.5169,-.9228,1.7507;1.1178,-1.1369,-2.3048; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1614 GEPOL Volume 1054.3855 GEPOL Surface-area 783.1886 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16608022 672.22416958 -1454.39024980 -2408.97345262 954.58320282 -0.14635159 -1559.37803933 777.21195911 2.00637422 45.999999393183 45.999999393183 91.999998786367 -49.257063399222 -4.186975752914 -53.444039152135 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9877 -681.7308 -681.6527 -532.1060 -532.0997 -531.2515 -531.2300 -531.2178 -530.6869 -192.2251 -35.7616 -34.5236 -34.3671 -32.5464 -32.4783 -31.2121 -31.1140 -31.0074 -30.4124 -17.8849 -17.6407 -17.6334 -17.5148 -17.3578 -16.7448 -16.7308 -16.7058 -16.1559 -15.3811 -15.2401 -14.0128 -13.7641 -13.3089 -13.1455 -12.9595 -12.8651 -12.8196 -12.6688 -12.2400 -12.0975 -11.6672 -11.4793 -11.0924 -11.0405 -10.9533 -10.5357 2.8755 3.3205 3.8935 4.2877 4.7612 5.4191 5.5949 5.7715 6.4903 7.5892 7.7062 8.2069 8.6205 9.3466 9.3957 9.6734 10.3011 12.6265 12.7998 13.0237 14.7646 20.4981 21.5733 21.7125 21.8286 22.6567 23.2519 23.8350 23.9124 24.2395 24.5295 25.7586 25.9244 25.9579 26.0471 26.5917 27.0700 27.4412 27.8678 28.1419 28.8344 29.2519 30.0399 30.5525 30.7538 31.0443 31.3040 31.6763 31.9064 31.9699 32.2054 32.4220 32.9670 33.4485 33.7107 33.9272 34.2218 34.9789 35.3455 35.8860 36.4581 37.0090 37.4734 38.1336 38.5127 38.6835 40.5667 41.1014 42.3424 44.8653 45.7592 45.8379 46.0747 46.3683 46.4528 46.8790 47.2431 47.3415 47.4547 47.6122 47.6629 47.6963 48.1286 48.3470 48.4523 48.8338 48.8922 49.1042 49.2896 49.5254 49.9596 50.1668 51.3107 51.5576 52.2426 52.7176 53.2661 56.4532 62.2626 64.6752 64.7225 64.9647 65.1630 66.1778 67.9383 68.3435 69.7444 70.7950 71.9437 72.0927 72.3643 72.8565 76.3689 76.7505 78.3881 79.8379 82.7954 87.2637 88.7783 88.9621 270.6160 687.5983 688.1224 691.5555 693.9954 697.0496 697.3076 890.0217 890.2379 898.7120 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712114 -0.407701 -0.418882 -0.393384 -0.770105 0.518716 0.544540 0.486579 0.488036 0.490942 -0.856752 0.517855 -0.868951 0.519255 0.521251 0.519641 -0.854028 0.492652 -0.854995 0.492292 -0.859632 0.485990 0.494564 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2879 9.4077 9.4189 9.3934 8.7701 0.4813 0.4555 0.5134 0.5120 0.5091 8.8568 0.4821 8.8690 0.4807 0.4787 0.4804 8.8540 0.5073 8.8550 0.5077 8.8596 0.5140 0.5054 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7121 -0.4077 -0.4189 -0.3934 -0.7701 0.5187 0.5445 0.4866 0.4880 0.4909 -0.8568 0.5179 -0.8690 0.5193 0.5213 0.5196 -0.8540 0.4927 -0.8550 0.4923 -0.8596 0.4860 0.4946 3.6427 0.9986 0.9899 1.0084 1.8792 0.7524 0.7189 0.7567 0.7548 0.7447 1.7525 0.7213 1.7419 0.7529 0.7502 0.7522 1.7352 0.7427 1.7324 0.7431 1.7294 0.7648 0.7379 3.6427 0.9986 0.9899 1.0084 1.8792 0.7524 0.7189 0.7567 0.7548 0.7447 1.7525 0.7213 1.7419 0.7529 0.7502 0.7522 1.7352 0.7427 1.7324 0.7431 1.7294 0.7648 0.7379 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8988 0.8357 0.9580 0.8612 0.1118 0.2503 0.7267 0.6362 0.4615 0.7349 0.7349 0.7452 0.7194 0.5163 0.5180 0.5181 0.2349 0.2327 0.2362 0.7432 0.7436 0.7204 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007964217 -782.101452282599 0.99217 0.41732 1.40949 -0.67406 0.28265 -0.39141 6.68143 -5.52669 1.15474 1.86367 4.73708 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2431,-.0118,-.8464;.1242,-.8895,.2467;-.9798,-.0399,-1.5674;.4814,1.2777,-.3813;1.3431,-.4003,-1.7274;-2.4033,.4782,-.6589;2.5676,-.7137,-1.1317;1.9384,-2.0374,1.5514;-1.1707,3.0975,.2953;-2.0912,.0771,2.7689;3.4884,-.9905,-.6692;3.9748,-.182,-.4458;-2.9826,.8459,.0444;-2.654,1.8257,.1897;3.2681,-1.4871,.2194;-2.7568,.2986,.9031;-2.1299,3.1814,.3653;-2.3853,3.7054,-.4044;2.89,-2.1723,1.4591;2.9917,-3.1233,1.3306;-2.3543,-.5187,2.0564;-1.5283,-.9268,1.763;1.1177,-1.142,-2.3025; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.7337947860 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.988e-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 0.014 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2431,-.0118,-.8464;.1242,-.8895,.2467;-.9798,-.0399,-1.5674;.4814,1.2777,-.3813;1.3431,-.4003,-1.7274;-2.4033,.4782,-.6589;2.5676,-.7137,-1.1317;1.9384,-2.0374,1.5514;-1.1707,3.0975,.2953;-2.0912,.0771,2.7689;3.4884,-.9905,-.6692;3.9748,-.182,-.4458;-2.9826,.8459,.0444;-2.654,1.8257,.1897;3.2681,-1.4871,.2194;-2.7568,.2986,.9031;-2.1299,3.1814,.3653;-2.3853,3.7054,-.4044;2.89,-2.1723,1.4591;2.9917,-3.1233,1.3306;-2.3543,-.5187,2.0564;-1.5283,-.9268,1.763;1.1177,-1.142,-2.3025; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1618 GEPOL Volume 1055.0461 GEPOL Surface-area 784.4293 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16595062 671.73379479 -1453.89974540 -2408.02230841 954.12256301 -0.14644245 -1559.36869539 777.20274478 2.00638599 45.999992753343 45.999992753343 91.999985506686 -49.256075462590 -4.186816807371 -53.442892269961 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9917 -681.7207 -681.6513 -532.1041 -532.1036 -531.2505 -531.2348 -531.2176 -530.6764 -192.2266 -35.7533 -34.5210 -34.3594 -32.5364 -32.4776 -31.2082 -31.1200 -31.0026 -30.4040 -17.8851 -17.6426 -17.6303 -17.5149 -17.3527 -16.7444 -16.7269 -16.6942 -16.1498 -15.3737 -15.2344 -14.0104 -13.7618 -13.3050 -13.1448 -12.9573 -12.8595 -12.8169 -12.6678 -12.2364 -12.0960 -11.6648 -11.4738 -11.0913 -11.0443 -10.9512 -10.5270 2.8742 3.3179 3.8843 4.2874 4.7606 5.4271 5.5912 5.7658 6.4659 7.5908 7.6995 8.2040 8.6108 9.3432 9.3897 9.6706 10.2978 12.6206 12.7968 13.0112 14.7493 20.5070 21.5722 21.7156 21.8208 22.6488 23.2464 23.8170 23.8987 24.2378 24.5298 25.7674 25.9196 25.9611 26.0503 26.5921 27.0668 27.4410 27.8696 28.1399 28.8239 29.2535 30.0260 30.5373 30.7502 31.0525 31.2917 31.6703 31.9119 31.9747 32.2083 32.4318 32.9644 33.4438 33.7106 33.9288 34.2361 34.9921 35.3367 35.8772 36.4571 37.0033 37.4603 38.1148 38.5182 38.6592 40.5221 41.0602 42.3434 44.8706 45.7338 45.8302 46.0763 46.3683 46.4465 46.8680 47.2393 47.3408 47.4493 47.6122 47.6611 47.6949 48.1216 48.3463 48.4484 48.8183 48.8820 49.1141 49.2921 49.5228 49.9531 50.1586 51.3025 51.5528 52.2393 52.7137 53.2486 56.4372 62.2381 64.6812 64.7157 64.9208 65.1517 66.1668 67.9266 68.2945 69.7822 70.8160 71.9350 72.0925 72.3342 72.8675 76.3834 76.7727 78.3677 79.8133 82.7825 87.2527 88.7422 88.9473 270.5874 687.5822 688.1245 691.5266 693.9913 697.0443 697.2871 890.0000 890.2317 898.6923 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712960 -0.407713 -0.419632 -0.393891 -0.770332 0.518952 0.544353 0.486693 0.488003 0.490898 -0.856688 0.518118 -0.869544 0.519332 0.521434 0.519665 -0.853945 0.492661 -0.854781 0.492366 -0.859124 0.485969 0.494247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2870 9.4077 9.4196 9.3939 8.7703 0.4810 0.4556 0.5133 0.5120 0.5091 8.8567 0.4819 8.8695 0.4807 0.4786 0.4803 8.8539 0.5073 8.8548 0.5076 8.8591 0.5140 0.5058 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7130 -0.4077 -0.4196 -0.3939 -0.7703 0.5190 0.5444 0.4867 0.4880 0.4909 -0.8567 0.5181 -0.8695 0.5193 0.5214 0.5197 -0.8539 0.4927 -0.8548 0.4924 -0.8591 0.4860 0.4942 3.6418 0.9983 0.9892 1.0078 1.8788 0.7524 0.7193 0.7566 0.7546 0.7447 1.7526 0.7211 1.7412 0.7529 0.7500 0.7522 1.7353 0.7427 1.7330 0.7430 1.7298 0.7643 0.7382 3.6418 0.9983 0.9892 1.0078 1.8788 0.7524 0.7193 0.7566 0.7546 0.7447 1.7526 0.7211 1.7412 0.7529 0.7500 0.7522 1.7353 0.7427 1.7330 0.7430 1.7298 0.7643 0.7382 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9005 0.8335 0.9577 0.8614 0.1130 0.2495 0.7270 0.6348 0.4627 0.7349 0.7352 0.7452 0.7192 0.5155 0.5180 0.5185 0.2348 0.2333 0.2357 0.7433 0.7435 0.7218 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007951387 -782.101476885836 0.95850 0.44714 1.40564 -0.70786 0.29511 -0.41274 6.70439 -5.52370 1.18068 1.88154 4.78249 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.248,-.0069,-.8457;.1302,-.8749,.2548;-.9785,-.0383,-1.563;.4891,1.2866,-.3923;1.3434,-.4038,-1.7286;-2.3894,.477,-.6592;2.5729,-.717,-1.1337;1.9461,-2.0433,1.5486;-1.1754,3.1061,.297;-2.112,.0815,2.7741;3.4924,-.9927,-.6716;3.9793,-.1837,-.4517;-2.9767,.8441,.0389;-2.6517,1.8245,.1887;3.2718,-1.4856,.22;-2.7607,.2965,.8997;-2.1356,3.1831,.3652;-2.3924,3.7077,-.4037;2.8974,-2.1783,1.453;2.9984,-3.1288,1.3199;-2.3726,-.5167,2.0626;-1.5466,-.9334,1.7806;1.1149,-1.1514,-2.2954; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.2362796747 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.996e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.248,-.0069,-.8457;.1302,-.8749,.2548;-.9785,-.0383,-1.563;.4891,1.2866,-.3923;1.3434,-.4038,-1.7286;-2.3894,.477,-.6592;2.5729,-.717,-1.1337;1.9461,-2.0433,1.5486;-1.1754,3.1061,.297;-2.112,.0815,2.7741;3.4924,-.9927,-.6716;3.9793,-.1837,-.4517;-2.9767,.8441,.0389;-2.6517,1.8245,.1887;3.2718,-1.4856,.22;-2.7607,.2965,.8997;-2.1356,3.1831,.3652;-2.3924,3.7077,-.4037;2.8974,-2.1783,1.453;2.9984,-3.1288,1.3199;-2.3726,-.5167,2.0626;-1.5466,-.9334,1.7806;1.1149,-1.1514,-2.2954; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1620 GEPOL Volume 1055.8030 GEPOL Surface-area 785.7293 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16582235 671.23627967 -1453.40210203 -2407.06009288 953.65799085 -0.14658878 -1559.36605951 777.20023716 2.00638907 45.999980003062 45.999980003062 91.999960006124 -49.255728047050 -4.186751147065 -53.442479194115 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9966 -681.7169 -681.6486 -532.1085 -532.0970 -531.2511 -531.2421 -531.2219 -530.6724 -192.2268 -35.7499 -34.5201 -34.3537 -32.5262 -32.4842 -31.2057 -31.1270 -31.0002 -30.3947 -17.8893 -17.6477 -17.6270 -17.5157 -17.3444 -16.7491 -16.7239 -16.6894 -16.1465 -15.3693 -15.2292 -14.0111 -13.7584 -13.3020 -13.1430 -12.9572 -12.8541 -12.8163 -12.6707 -12.2345 -12.0926 -11.6624 -11.4723 -11.0914 -11.0502 -10.9500 -10.5213 2.8751 3.3148 3.8746 4.2846 4.7592 5.4502 5.5863 5.7614 6.4344 7.5807 7.6960 8.2004 8.6076 9.3521 9.3991 9.6703 10.2849 12.6172 12.8012 12.9910 14.7396 20.5076 21.5776 21.7065 21.8282 22.6380 23.2369 23.7879 23.8903 24.2329 24.5304 25.7783 25.9117 25.9604 26.0548 26.5768 27.0469 27.4354 27.8609 28.1323 28.8130 29.2505 30.0108 30.5283 30.7424 31.0672 31.2724 31.6593 31.9045 31.9759 32.2111 32.4399 32.9704 33.4331 33.7034 33.9495 34.2687 35.0211 35.3368 35.8922 36.4661 36.9966 37.4626 38.0646 38.5199 38.6201 40.4643 41.0075 42.3461 44.8587 45.7310 45.8306 46.0839 46.3654 46.4424 46.8634 47.2335 47.3409 47.4564 47.6128 47.6602 47.6977 48.1073 48.3357 48.4382 48.8101 48.8753 49.1244 49.2848 49.5159 49.9591 50.1554 51.2939 51.5435 52.2291 52.7144 53.2264 56.4210 62.2457 64.6721 64.7006 64.8772 65.1348 66.1370 67.9230 68.3156 69.8832 70.9004 71.9251 72.0788 72.3143 72.8630 76.3903 76.8433 78.3639 79.7803 82.7719 87.2212 88.7337 88.9385 270.5687 687.5695 688.1220 691.4923 693.9956 697.0568 697.2856 889.9817 890.2369 898.6636 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.713262 -0.407601 -0.420496 -0.394195 -0.770360 0.519205 0.544044 0.486948 0.488126 0.490945 -0.856379 0.518191 -0.870621 0.519368 0.521761 0.519634 -0.853927 0.492633 -0.854506 0.492637 -0.858581 0.485886 0.494025 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2867 9.4076 9.4205 9.3942 8.7704 0.4808 0.4560 0.5131 0.5119 0.5091 8.8564 0.4818 8.8706 0.4806 0.4782 0.4804 8.8539 0.5074 8.8545 0.5074 8.8586 0.5141 0.5060 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7133 -0.4076 -0.4205 -0.3942 -0.7704 0.5192 0.5440 0.4869 0.4881 0.4909 -0.8564 0.5182 -0.8706 0.5194 0.5218 0.5196 -0.8539 0.4926 -0.8545 0.4926 -0.8586 0.4859 0.4940 3.6414 0.9982 0.9884 1.0073 1.8788 0.7525 0.7200 0.7563 0.7543 0.7446 1.7531 0.7210 1.7399 0.7528 0.7494 0.7523 1.7352 0.7427 1.7334 0.7428 1.7303 0.7635 0.7383 3.6414 0.9982 0.9884 1.0073 1.8788 0.7525 0.7200 0.7563 0.7543 0.7446 1.7531 0.7210 1.7399 0.7528 0.7494 0.7523 1.7352 0.7427 1.7334 0.7428 1.7303 0.7635 0.7383 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9031 0.8296 0.9577 0.8624 0.1158 0.2483 0.7272 0.6322 0.4646 0.7348 0.7354 0.7451 0.7191 0.5141 0.5182 0.5193 0.2345 0.2341 0.2349 0.7433 0.7433 0.7236 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007937425 -782.101486432285 0.91707 0.49275 1.40983 -0.77099 0.33122 -0.43976 6.71385 -5.50818 1.20567 1.90647 4.84586 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.248,-.0069,-.8457;.1302,-.8749,.2548;-.9785,-.0383,-1.563;.4891,1.2866,-.3923;1.3434,-.4038,-1.7286;-2.3894,.477,-.6592;2.5729,-.717,-1.1337;1.9461,-2.0433,1.5486;-1.1754,3.1061,.297;-2.112,.0815,2.7741;3.4924,-.9927,-.6716;3.9793,-.1837,-.4517;-2.9767,.8441,.0389;-2.6517,1.8245,.1887;3.2718,-1.4856,.22;-2.7607,.2965,.8997;-2.1356,3.1831,.3652;-2.3924,3.7077,-.4037;2.8974,-2.1783,1.453;2.9984,-3.1288,1.3199;-2.3726,-.5167,2.0626;-1.5466,-.9334,1.7806;1.1149,-1.1514,-2.2954; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.2362796747 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.996e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.026 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.248,-.0069,-.8457;.1302,-.8749,.2548;-.9785,-.0383,-1.563;.4891,1.2866,-.3923;1.3434,-.4038,-1.7286;-2.3894,.477,-.6592;2.5729,-.717,-1.1337;1.9461,-2.0433,1.5486;-1.1754,3.1061,.297;-2.112,.0815,2.7741;3.4924,-.9927,-.6716;3.9793,-.1837,-.4517;-2.9767,.8441,.0389;-2.6517,1.8245,.1887;3.2718,-1.4856,.22;-2.7607,.2965,.8997;-2.1356,3.1831,.3652;-2.3924,3.7077,-.4037;2.8974,-2.1783,1.453;2.9984,-3.1288,1.3199;-2.3726,-.5167,2.0626;-1.5466,-.9334,1.7806;1.1149,-1.1514,-2.2954; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1620 GEPOL Volume 1055.8030 GEPOL Surface-area 785.7293 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16580428 671.23627967 -1453.40208396 -2407.05917098 953.65708703 -0.14658899 -1559.36490442 777.19910013 2.00639052 45.999980003161 45.999980003161 91.999960006322 -49.255695963946 -4.186750408866 -53.442446372812 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0005 -681.7103 -681.6471 -532.1104 -532.0967 -531.2495 -531.2444 -531.2188 -530.6681 -192.2278 -35.7497 -34.5206 -34.3521 -32.5259 -32.4849 -31.2050 -31.1278 -30.9994 -30.3934 -17.8893 -17.6483 -17.6268 -17.5157 -17.3438 -16.7497 -16.7235 -16.6886 -16.1461 -15.3688 -15.2288 -14.0110 -13.7583 -13.3016 -13.1430 -12.9567 -12.8532 -12.8164 -12.6708 -12.2340 -12.0922 -11.6616 -11.4716 -11.0909 -11.0508 -10.9492 -10.5200 2.8752 3.3148 3.8748 4.2846 4.7593 5.4503 5.5864 5.7616 6.4346 7.5809 7.6961 8.2003 8.6078 9.3520 9.3991 9.6707 10.2850 12.6172 12.8012 12.9907 14.7396 20.5077 21.5777 21.7064 21.8281 22.6381 23.2368 23.7881 23.8899 24.2332 24.5307 25.7785 25.9122 25.9603 26.0548 26.5769 27.0471 27.4355 27.8613 28.1324 28.8130 29.2509 30.0112 30.5287 30.7423 31.0671 31.2727 31.6596 31.9042 31.9760 32.2115 32.4404 32.9704 33.4331 33.7036 33.9492 34.2689 35.0216 35.3372 35.8921 36.4663 36.9968 37.4630 38.0650 38.5201 38.6206 40.4648 41.0083 42.3459 44.8588 45.7310 45.8310 46.0839 46.3651 46.4422 46.8637 47.2331 47.3415 47.4566 47.6127 47.6601 47.6984 48.1073 48.3356 48.4387 48.8106 48.8758 49.1246 49.2847 49.5165 49.9591 50.1556 51.2948 51.5439 52.2292 52.7150 53.2263 56.4215 62.2461 64.6715 64.7010 64.8778 65.1349 66.1369 67.9233 68.3152 69.8833 70.9005 71.9256 72.0783 72.3149 72.8634 76.3900 76.8433 78.3642 79.7803 82.7723 87.2213 88.7335 88.9389 270.5679 687.5710 688.1207 691.4944 693.9973 697.0575 697.2854 889.9806 890.2400 898.6653 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.713182 -0.407537 -0.420533 -0.394180 -0.770292 0.519212 0.544044 0.486962 0.488115 0.490933 -0.856403 0.518203 -0.870630 0.519364 0.521772 0.519629 -0.853906 0.492626 -0.854535 0.492653 -0.858535 0.485856 0.494000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2868 9.4075 9.4205 9.3942 8.7703 0.4808 0.4560 0.5130 0.5119 0.5091 8.8564 0.4818 8.8706 0.4806 0.4782 0.4804 8.8539 0.5074 8.8545 0.5073 8.8585 0.5141 0.5060 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7132 -0.4075 -0.4205 -0.3942 -0.7703 0.5192 0.5440 0.4870 0.4881 0.4909 -0.8564 0.5182 -0.8706 0.5194 0.5218 0.5196 -0.8539 0.4926 -0.8545 0.4927 -0.8585 0.4859 0.4940 3.6415 0.9983 0.9883 1.0074 1.8789 0.7525 0.7200 0.7563 0.7543 0.7446 1.7531 0.7210 1.7399 0.7528 0.7494 0.7523 1.7352 0.7427 1.7334 0.7428 1.7303 0.7635 0.7383 3.6415 0.9983 0.9883 1.0074 1.8789 0.7525 0.7200 0.7563 0.7543 0.7446 1.7531 0.7210 1.7399 0.7528 0.7494 0.7523 1.7352 0.7427 1.7334 0.7428 1.7303 0.7635 0.7383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9032 0.8295 0.9578 0.8625 0.1158 0.2482 0.7272 0.6322 0.4647 0.7348 0.7354 0.7451 0.7191 0.5141 0.5182 0.5193 0.2345 0.2341 0.2349 0.7433 0.7433 0.7237 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007937425 -782.101468364700 0.91707 0.49288 1.40996 -0.77099 0.33117 -0.43982 6.71385 -5.50814 1.20570 1.90660 4.84620