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:.2738,-.1896,-.7068;-1.0353,-.4008,-1.2397;.4403,1.1618,-.423;.3892,-.9446,.461;1.2716,-.5572,-1.7111;-2.3786,.1661,-.4003;2.6087,-.457,-1.3739;4.1199,-.8455,1.7884;-1.0514,2.6099,.5205;-4.5268,-.0016,2.5355;3.6467,-.4161,-1.103;3.8949,.5178,-1.0111;-3.1025,.6633,.0479;-2.6812,1.5642,.3477;3.7413,-.8543,-.165;-3.4422,.1283,.8699;-1.9816,2.8159,.6865;-2.214,3.4595,.0076;3.8119,-1.5061,1.1545;2.902,-1.6991,1.4108;-3.9608,-.6085,2.0409;-4.5584,-1.2958,1.7228;1.1378,-1.4478,-2.058; 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 650.7204136675 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 1.976e-02 Time for diagonalization 0.016 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 0.030 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:.2738,-.1896,-.7068;-1.0353,-.4008,-1.2397;.4403,1.1618,-.423;.3892,-.9446,.461;1.2716,-.5572,-1.7111;-2.3786,.1661,-.4003;2.6087,-.457,-1.3739;4.1199,-.8455,1.7884;-1.0514,2.6099,.5205;-4.5268,-.0016,2.5355;3.6467,-.4161,-1.103;3.8949,.5178,-1.0111;-3.1025,.6633,.0479;-2.6812,1.5642,.3477;3.7413,-.8543,-.165;-3.4422,.1283,.8699;-1.9816,2.8159,.6865;-2.214,3.4595,.0076;3.8119,-1.5061,1.1545;2.902,-1.6991,1.4108;-3.9608,-.6085,2.0409;-4.5584,-1.2958,1.7228;1.1378,-1.4478,-2.058; 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 1621 GEPOL Volume 1055.5433 GEPOL Surface-area 799.5210 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16332719 650.72041367 -1432.88374086 -2367.35034613 934.46660527 -0.14736447 -1559.38753582 777.22420863 2.00635482 45.999994325839 45.999994325839 91.999988651678 -49.260945990671 -4.186946114966 -53.447892105637 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 -682.0130 -681.7315 -681.5641 -532.0804 -532.0183 -531.2231 -531.1978 -531.1923 -530.7067 -192.2167 -35.7589 -34.5486 -34.3392 -32.4556 -32.4378 -31.1742 -31.1009 -30.9709 -30.4334 -18.0066 -17.6971 -17.6084 -17.5018 -17.3385 -16.7243 -16.6968 -16.6733 -16.1430 -15.3400 -15.2201 -13.9485 -13.7197 -13.1883 -13.1274 -13.0069 -12.9310 -12.7796 -12.4455 -12.2226 -12.1307 -11.6512 -11.4666 -11.2058 -10.9932 -10.8851 -10.5377 3.0040 3.2784 3.8329 4.3192 4.6892 5.5039 5.7671 5.8851 5.9767 7.4214 7.8998 8.0079 8.3819 9.2848 9.7000 9.9187 10.2993 12.6127 12.7745 13.0157 14.8131 20.4581 21.0613 21.8054 22.4816 22.6435 23.3025 23.6712 24.2017 24.5259 24.8304 25.0669 25.8568 25.9119 26.0237 26.3471 26.7307 27.4674 27.8323 28.3034 28.9332 29.5428 29.7911 30.3630 30.8729 31.2602 31.3358 31.6221 31.7063 32.0145 32.1757 32.3618 32.6412 32.8120 33.4192 33.7671 34.1451 35.0112 35.3444 35.6797 35.9986 36.3383 37.0067 37.4155 38.1546 39.4797 39.9387 41.0408 42.7143 44.7723 45.8252 45.9615 46.3053 46.3943 46.5264 46.8734 47.2071 47.3563 47.4940 47.5798 47.6314 47.6942 48.0913 48.1877 48.5334 48.6487 48.8191 49.0712 49.1550 49.7474 49.9951 50.3680 51.1558 51.7331 52.0324 52.6903 53.3147 56.1377 62.0515 64.6418 64.6926 64.9664 65.8078 65.8459 67.6709 68.1434 70.1762 71.7991 71.9297 72.1037 72.3531 73.0140 76.3307 77.2484 78.4145 79.9411 82.6503 87.0541 88.8441 88.9097 270.3526 687.6260 688.0462 691.2588 693.8988 697.1349 697.4157 890.0160 890.4243 898.4266 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 0.713528 -0.424291 -0.396407 -0.398718 -0.770727 0.524570 0.544971 0.492158 0.485890 0.491551 -0.856515 0.517024 -0.884413 0.518890 0.520027 0.521422 -0.859372 0.490795 -0.853950 0.489624 -0.852753 0.491502 0.495193 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 4.2865 9.4243 9.3964 9.3987 8.7707 0.4754 0.4550 0.5078 0.5141 0.5084 8.8565 0.4830 8.8844 0.4811 0.4800 0.4786 8.8594 0.5092 8.8540 0.5104 8.8528 0.5085 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 0.7135 -0.4243 -0.3964 -0.3987 -0.7707 0.5246 0.5450 0.4922 0.4859 0.4916 -0.8565 0.5170 -0.8844 0.5189 0.5200 0.5214 -0.8594 0.4908 -0.8540 0.4896 -0.8528 0.4915 0.4952 3.6402 0.9836 1.0049 1.0061 1.8784 0.7488 0.7169 0.7434 0.7630 0.7435 1.7527 0.7223 1.7168 0.7538 0.7514 0.7529 1.7281 0.7445 1.7337 0.7499 1.7360 0.7436 0.7365 3.6402 0.9836 1.0049 1.0061 1.8784 0.7488 0.7169 0.7434 0.7630 0.7435 1.7527 0.7223 1.7168 0.7538 0.7514 0.7529 1.7281 0.7445 1.7337 0.7499 1.7360 0.7436 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8106 0.9335 0.9636 0.8559 0.1310 0.2541 0.7268 0.6113 0.4570 0.7434 0.7244 0.7439 0.7200 0.5198 0.5207 0.5196 0.2340 0.2308 0.2324 0.7452 0.7389 0.7440 0 1 0 2 0 3 0 4 1 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 -0.007421243 -782.100736609011 -1.89975 1.25326 -0.64649 1.92215 -1.07084 0.85131 6.01503 -4.40980 1.60523 1.92859 4.90208 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:.2732,-.1905,-.7041;-1.0346,-.3944,-1.2392;.4483,1.1613,-.42;.3785,-.9461,.4635;1.2678,-.5629,-1.7104;-2.3942,.1651,-.4163;2.6053,-.4594,-1.3735;4.1237,-.8486,1.7929;-1.05,2.614,.5241;-4.5184,-.0095,2.539;3.6422,-.4159,-1.1013;3.8902,.5176,-1.0149;-3.1089,.6654,.0426;-2.6808,1.5647,.3384;3.7376,-.8501,-.1618;-3.4357,.1311,.8697;-1.9811,2.8149,.6867;-2.2107,3.4673,.0137;3.8148,-1.5038,1.1553;2.9059,-1.6961,1.4171;-3.9516,-.6092,2.0379;-4.5473,-1.2991,1.721;1.1314,-1.4531,-2.0586; 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 650.7578786667 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 1.980e-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 0.013 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:.2732,-.1905,-.7041;-1.0346,-.3944,-1.2392;.4483,1.1613,-.42;.3785,-.9461,.4635;1.2678,-.5629,-1.7104;-2.3942,.1651,-.4163;2.6053,-.4594,-1.3735;4.1237,-.8486,1.7929;-1.05,2.614,.5241;-4.5184,-.0095,2.539;3.6422,-.4159,-1.1013;3.8902,.5176,-1.0149;-3.1089,.6654,.0426;-2.6808,1.5647,.3384;3.7376,-.8501,-.1618;-3.4357,.1311,.8697;-1.9811,2.8149,.6867;-2.2107,3.4673,.0137;3.8148,-1.5038,1.1553;2.9059,-1.6961,1.4171;-3.9516,-.6092,2.0379;-4.5473,-1.2991,1.721;1.1314,-1.4531,-2.0586; 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 1621 GEPOL Volume 1056.0661 GEPOL Surface-area 800.5407 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16336587 650.75787867 -1432.92124453 -2367.45297973 934.53173520 -0.14718910 -1559.39120495 777.22783908 2.00635017 45.999995003617 45.999995003617 91.999990007233 -49.261231315139 -4.186940450030 -53.448171765169 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 -682.0059 -681.7202 -681.5723 -532.0770 -532.0183 -531.2256 -531.1992 -531.1955 -530.7037 -192.2106 -35.7544 -34.5391 -34.3379 -32.4617 -32.4413 -31.1746 -31.1096 -30.9723 -30.4235 -18.0086 -17.6961 -17.6222 -17.5111 -17.3366 -16.7112 -16.6916 -16.6727 -16.1398 -15.3381 -15.2165 -13.9523 -13.7227 -13.1854 -13.1296 -13.0043 -12.9326 -12.7749 -12.4462 -12.2176 -12.1234 -11.6467 -11.4607 -11.2070 -10.9974 -10.8863 -10.5352 3.0074 3.2788 3.8321 4.3187 4.6924 5.5004 5.7618 5.8807 5.9782 7.4293 7.9019 8.0119 8.3957 9.2994 9.6726 9.8985 10.2920 12.6106 12.7679 13.0200 14.8027 20.4633 21.0504 21.8078 22.4674 22.6484 23.2916 23.6744 24.1913 24.5252 24.8170 25.0616 25.8693 25.9324 26.0411 26.3609 26.7329 27.4750 27.8474 28.2920 28.9329 29.5447 29.7901 30.3692 30.8616 31.2597 31.3298 31.6079 31.6841 32.0161 32.1746 32.3625 32.6313 32.8118 33.4158 33.7695 34.1392 35.0104 35.3443 35.6777 35.9960 36.2985 36.9832 37.4223 38.1361 39.4998 39.9078 41.0501 42.6693 44.7635 45.8416 45.9780 46.3032 46.3934 46.5238 46.8860 47.1929 47.3521 47.4979 47.5852 47.6291 47.6961 48.0996 48.1708 48.5226 48.6614 48.8434 49.0679 49.1503 49.7494 50.0107 50.3158 51.1636 51.7326 52.0343 52.7018 53.3127 56.1263 62.0674 64.6527 64.7113 64.9806 65.8128 65.8260 67.6508 68.1759 70.1478 71.7916 71.9320 72.1055 72.3427 73.0347 76.3453 77.2505 78.4471 79.9559 82.6448 87.0306 88.8117 88.9716 270.3696 687.5950 688.0406 691.2615 693.9131 697.1323 697.4094 890.0328 890.4270 898.4112 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 0.713071 -0.423275 -0.397857 -0.398268 -0.771149 0.523795 0.544912 0.492030 0.485853 0.491523 -0.856418 0.516939 -0.883445 0.519093 0.520223 0.521638 -0.859343 0.490873 -0.853749 0.489703 -0.852826 0.491509 0.495167 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 4.2869 9.4233 9.3979 9.3983 8.7711 0.4762 0.4551 0.5080 0.5141 0.5085 8.8564 0.4831 8.8834 0.4809 0.4798 0.4784 8.8593 0.5091 8.8537 0.5103 8.8528 0.5085 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 0.7131 -0.4233 -0.3979 -0.3983 -0.7711 0.5238 0.5449 0.4920 0.4859 0.4915 -0.8564 0.5169 -0.8834 0.5191 0.5202 0.5216 -0.8593 0.4909 -0.8537 0.4897 -0.8528 0.4915 0.4952 3.6408 0.9844 1.0029 1.0068 1.8779 0.7497 0.7171 0.7434 0.7628 0.7435 1.7526 0.7224 1.7183 0.7536 0.7512 0.7524 1.7281 0.7445 1.7340 0.7497 1.7356 0.7436 0.7366 3.6408 0.9844 1.0029 1.0068 1.8779 0.7497 0.7171 0.7434 0.7628 0.7435 1.7526 0.7224 1.7183 0.7536 0.7512 0.7524 1.7281 0.7445 1.7340 0.7497 1.7356 0.7436 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 0.8129 0.9319 0.9645 0.8554 0.1300 0.2541 0.7268 0.6132 0.4572 0.7436 0.7248 0.7439 0.7201 0.5196 0.5207 0.5196 0.2338 0.2307 0.2320 0.7451 0.7391 0.7440 0 1 0 2 0 3 0 4 1 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 -0.007416610 -782.100910126412 -1.88908 1.24800 -0.64107 1.91660 -1.06870 0.84790 6.00019 -4.39154 1.60865 1.92813 4.90091 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:.267,-.1933,-.7032;-1.0377,-.3837,-1.2459;.4585,1.1583,-.4178;.356,-.9485,.4653;1.2611,-.5747,-1.7071;-2.4124,.1695,-.4372;2.5984,-.4645,-1.3695;4.131,-.8501,1.8004;-1.0479,2.6194,.5309;-4.499,-.0213,2.5442;3.6341,-.415,-1.0983;3.8799,.5187,-1.0171;-3.1184,.6735,.0298;-2.6796,1.5656,.3321;3.7356,-.8484,-.159;-3.4377,.1332,.8561;-1.9803,2.8143,.6899;-2.2061,3.4783,.0257;3.8196,-1.4989,1.158;2.9125,-1.6902,1.4284;-3.9304,-.6085,2.0313;-4.5208,-1.3067,1.7214;1.122,-1.4643,-2.0566; 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 650.8311054228 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 1.978e-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 0.015 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:.267,-.1933,-.7032;-1.0377,-.3837,-1.2459;.4585,1.1583,-.4178;.356,-.9485,.4653;1.2611,-.5747,-1.7071;-2.4124,.1695,-.4372;2.5984,-.4645,-1.3695;4.131,-.8501,1.8004;-1.0479,2.6194,.5309;-4.499,-.0213,2.5442;3.6341,-.415,-1.0983;3.8799,.5187,-1.0171;-3.1184,.6735,.0298;-2.6796,1.5656,.3321;3.7356,-.8484,-.159;-3.4377,.1332,.8561;-1.9803,2.8143,.6899;-2.2061,3.4783,.0257;3.8196,-1.4989,1.158;2.9125,-1.6902,1.4284;-3.9304,-.6085,2.0313;-4.5208,-1.3067,1.7214;1.122,-1.4643,-2.0566; 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 1057.3073 GEPOL Surface-area 802.6267 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16321774 650.83110542 -1432.99432317 -2367.64432373 934.65000056 -0.14705522 -1559.39401552 777.23079778 2.00634615 45.999997252506 45.999997252506 91.999994505011 -49.261623191238 -4.186905475325 -53.448528666562 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 -682.0008 -681.7025 -681.5733 -532.0717 -532.0236 -531.2296 -531.2030 -531.1958 -530.6933 -192.2038 -35.7461 -34.5297 -34.3305 -32.4651 -32.4490 -31.1742 -31.1156 -30.9738 -30.4088 -18.0054 -17.6940 -17.6394 -17.5242 -17.3339 -16.6885 -16.6844 -16.6684 -16.1340 -15.3358 -15.2068 -13.9610 -13.7285 -13.1818 -13.1324 -12.9997 -12.9290 -12.7646 -12.4490 -12.2149 -12.1118 -11.6395 -11.4505 -11.2062 -10.9986 -10.8899 -10.5281 3.0094 3.2761 3.8298 4.3180 4.6960 5.4975 5.7512 5.8745 5.9770 7.4363 7.9098 8.0145 8.4045 9.3080 9.6295 9.8865 10.3044 12.6003 12.7788 13.0219 14.7947 20.4518 21.0358 21.8093 22.4596 22.6548 23.2803 23.6772 24.1845 24.5249 24.7994 25.0660 25.8775 25.9535 26.0669 26.3762 26.7158 27.4740 27.8738 28.2858 28.9371 29.5588 29.7944 30.3823 30.8497 31.2634 31.3185 31.5936 31.6699 32.0186 32.1832 32.3619 32.6196 32.8180 33.4132 33.7711 34.1216 35.0103 35.3467 35.6720 35.9823 36.2279 36.9400 37.4308 38.1036 39.5429 39.8563 41.0569 42.6033 44.7681 45.8448 45.9924 46.2980 46.3943 46.5210 46.8803 47.1771 47.3398 47.5000 47.5962 47.6269 47.6967 48.1180 48.1567 48.5355 48.6643 48.8527 49.0589 49.1472 49.7378 50.0137 50.2739 51.1886 51.7287 52.0274 52.7176 53.3341 56.1285 62.0757 64.6680 64.7206 64.9922 65.8032 65.8434 67.6100 68.1907 70.1244 71.7878 71.9284 72.0865 72.3099 73.0640 76.3761 77.2391 78.4908 79.9928 82.6322 87.0347 88.7674 89.0150 270.3837 687.5641 688.0346 691.2635 693.9121 697.1351 697.4047 890.0383 890.4364 898.4052 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 0.712877 -0.422030 -0.400144 -0.397819 -0.771661 0.523132 0.545000 0.491937 0.485842 0.491582 -0.856589 0.516951 -0.882291 0.519388 0.520595 0.521684 -0.859270 0.490925 -0.853583 0.489863 -0.852881 0.491540 0.494952 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 9.4220 9.4001 9.3978 8.7717 0.4769 0.4550 0.5081 0.5142 0.5084 8.8566 0.4830 8.8823 0.4806 0.4794 0.4783 8.8593 0.5091 8.8536 0.5101 8.8529 0.5085 0.5050 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 -0.4220 -0.4001 -0.3978 -0.7717 0.5231 0.5450 0.4919 0.4858 0.4916 -0.8566 0.5170 -0.8823 0.5194 0.5206 0.5217 -0.8593 0.4909 -0.8536 0.4899 -0.8529 0.4915 0.4950 3.6413 0.9857 0.9996 1.0075 1.8770 0.7502 0.7172 0.7434 0.7625 0.7435 1.7522 0.7224 1.7203 0.7532 0.7508 0.7522 1.7279 0.7445 1.7342 0.7491 1.7354 0.7436 0.7369 3.6413 0.9857 0.9996 1.0075 1.8770 0.7502 0.7172 0.7434 0.7625 0.7435 1.7522 0.7224 1.7203 0.7532 0.7508 0.7522 1.7279 0.7445 1.7342 0.7491 1.7354 0.7436 0.7369 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8158 0.9292 0.9658 0.8547 0.1287 0.2539 0.7269 0.6152 0.4574 0.7438 0.7254 0.7439 0.7200 0.5193 0.5209 0.5197 0.2331 0.2305 0.2319 0.7451 0.7395 0.7440 0 1 0 2 0 3 0 4 1 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 -0.007410417 -782.100955006196 -1.83741 1.20684 -0.63056 1.90437 -1.07554 0.82883 6.01781 -4.38330 1.63451 1.93809 4.92623 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:.2574,-.197,-.7049;-1.044,-.376,-1.2566;.462,1.1543,-.4194;.332,-.9496,.466;1.2544,-.5883,-1.7023;-2.4247,.1778,-.4516;2.5919,-.4718,-1.3663;4.14,-.8512,1.8074;-1.0453,2.6179,.5361;-4.4764,-.0365,2.5486;3.6261,-.4145,-1.0934;3.8684,.5209,-1.021;-3.1281,.6826,.0172;-2.6884,1.5761,.3135;3.7304,-.8409,-.1512;-3.4337,.144,.8505;-1.9779,2.8119,.695;-2.1988,3.4897,.0429;3.8246,-1.4951,1.1618;2.9194,-1.6861,1.4393;-3.9065,-.6121,2.0239;-4.4917,-1.3159,1.7171;1.1141,-1.4779,-2.0507; 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 650.9421894234 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 1.982e-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:.2574,-.197,-.7049;-1.044,-.376,-1.2566;.462,1.1543,-.4194;.332,-.9496,.466;1.2544,-.5883,-1.7023;-2.4247,.1778,-.4516;2.5919,-.4718,-1.3663;4.14,-.8512,1.8074;-1.0453,2.6179,.5361;-4.4764,-.0365,2.5486;3.6261,-.4145,-1.0934;3.8684,.5209,-1.021;-3.1281,.6826,.0172;-2.6884,1.5761,.3135;3.7304,-.8409,-.1512;-3.4337,.144,.8505;-1.9779,2.8119,.695;-2.1988,3.4897,.0429;3.8246,-1.4951,1.1618;2.9194,-1.6861,1.4393;-3.9065,-.6121,2.0239;-4.4917,-1.3159,1.7171;1.1141,-1.4779,-2.0507; 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 1617 GEPOL Volume 1058.1278 GEPOL Surface-area 804.2777 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16309600 650.94218942 -1433.10528542 -2367.90067700 934.79539157 -0.14708830 -1559.39411627 777.23102027 2.00634570 45.999997713714 45.999997713714 91.999995427428 -49.261644177441 -4.186863804843 -53.448507982285 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 -682.0016 -681.6874 -681.5718 -532.0709 -532.0296 -531.2356 -531.2069 -531.1963 -530.6824 -192.2000 -35.7401 -34.5250 -34.3225 -32.4661 -32.4552 -31.1735 -31.1190 -30.9746 -30.3989 -18.0006 -17.6884 -17.6478 -17.5325 -17.3323 -16.6807 -16.6758 -16.6664 -16.1298 -15.3350 -15.1987 -13.9702 -13.7319 -13.1776 -13.1310 -12.9973 -12.9274 -12.7571 -12.4538 -12.2159 -12.1025 -11.6342 -11.4428 -11.2036 -11.0032 -10.8926 -10.5209 3.0099 3.2726 3.8282 4.3156 4.6974 5.4957 5.7411 5.8718 5.9746 7.4382 7.9171 8.0077 8.4055 9.3175 9.6282 9.8676 10.3077 12.5961 12.7878 13.0204 14.7922 20.4586 21.0240 21.8207 22.4359 22.6666 23.2705 23.6826 24.1701 24.5287 24.7982 25.0726 25.8774 25.9597 26.0768 26.3781 26.7076 27.4884 27.8929 28.2797 28.9405 29.5677 29.8055 30.3997 30.8431 31.2613 31.3168 31.5820 31.6690 32.0247 32.1981 32.3801 32.6186 32.8131 33.4055 33.7687 34.0983 35.0059 35.3364 35.6455 35.9602 36.1531 36.9037 37.4394 38.0678 39.5660 39.8673 41.0765 42.5887 44.7757 45.8483 45.9981 46.2760 46.3903 46.5254 46.8760 47.1681 47.3313 47.4822 47.6034 47.6256 47.6976 48.1320 48.1507 48.5386 48.6845 48.8505 49.0421 49.1466 49.7180 50.0097 50.2636 51.2148 51.7296 52.0270 52.7157 53.3384 56.1344 62.0778 64.6720 64.7267 65.0090 65.8032 65.8558 67.5681 68.2043 70.1074 71.7298 71.9075 72.0681 72.3219 73.0980 76.3834 77.2294 78.5064 80.0274 82.6262 87.0550 88.7406 89.0214 270.3858 687.5518 688.0224 691.2672 693.9329 697.1277 697.3963 890.0340 890.4392 898.4039 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 0.712982 -0.421284 -0.401708 -0.397670 -0.771972 0.522896 0.544959 0.491984 0.485846 0.491690 -0.856808 0.517025 -0.881494 0.519263 0.520812 0.521713 -0.859317 0.490938 -0.853392 0.490067 -0.852859 0.491581 0.494748 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 9.4213 9.4017 9.3977 8.7720 0.4771 0.4550 0.5080 0.5142 0.5083 8.8568 0.4830 8.8815 0.4807 0.4792 0.4783 8.8593 0.5091 8.8534 0.5099 8.8529 0.5084 0.5053 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 -0.4213 -0.4017 -0.3977 -0.7720 0.5229 0.5450 0.4920 0.4858 0.4917 -0.8568 0.5170 -0.8815 0.5193 0.5208 0.5217 -0.8593 0.4909 -0.8534 0.4901 -0.8529 0.4916 0.4947 3.6414 0.9868 0.9973 1.0078 1.8765 0.7504 0.7174 0.7434 0.7625 0.7433 1.7516 0.7224 1.7216 0.7536 0.7504 0.7519 1.7279 0.7444 1.7344 0.7485 1.7354 0.7435 0.7371 3.6414 0.9868 0.9973 1.0078 1.8765 0.7504 0.7174 0.7434 0.7625 0.7433 1.7516 0.7224 1.7216 0.7536 0.7504 0.7519 1.7279 0.7444 1.7344 0.7485 1.7354 0.7435 0.7371 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8176 0.9271 0.9668 0.8543 0.1279 0.2537 0.7271 0.6163 0.4577 0.7439 0.7256 0.7438 0.7199 0.5187 0.5213 0.5196 0.2330 0.2307 0.2318 0.7451 0.7399 0.7439 0 1 0 2 0 3 0 4 1 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 -0.007406597 -782.100964924973 -1.75435 1.14375 -0.61060 1.91517 -1.07950 0.83567 6.05592 -4.39445 1.66147 1.95746 4.97547 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:.245,-.2011,-.7084;-1.0528,-.3719,-1.2696;.4573,1.15,-.4251;.307,-.9488,.4662;1.2472,-.6028,-1.6966;-2.4375,.1929,-.4702;2.5836,-.479,-1.3589;4.149,-.849,1.8123;-1.0428,2.617,.5396;-4.4491,-.0514,2.5504;3.6175,-.4139,-1.0881;3.855,.5234,-1.021;-3.1362,.6975,.006;-2.6877,1.5833,.3121;3.7279,-.8371,-.1448;-3.4347,.1508,.8375;-1.9743,2.8143,.7011;-2.1927,3.4996,.0571;3.8292,-1.4911,1.1667;2.9257,-1.6825,1.4492;-3.8793,-.6168,2.014;-4.4594,-1.3272,1.7129;1.1075,-1.4938,-2.0408; 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 651.0857193362 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 1.978e-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 0.038 sec Total time needed 0.045 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:.245,-.2011,-.7084;-1.0528,-.3719,-1.2696;.4573,1.15,-.4251;.307,-.9488,.4662;1.2472,-.6028,-1.6966;-2.4375,.1929,-.4702;2.5836,-.479,-1.3589;4.149,-.849,1.8123;-1.0428,2.617,.5396;-4.4491,-.0514,2.5504;3.6175,-.4139,-1.0881;3.855,.5234,-1.021;-3.1362,.6975,.006;-2.6877,1.5833,.3121;3.7279,-.8371,-.1448;-3.4347,.1508,.8375;-1.9743,2.8143,.7011;-2.1927,3.4996,.0571;3.8292,-1.4911,1.1667;2.9257,-1.6825,1.4492;-3.8793,-.6168,2.014;-4.4594,-1.3272,1.7129;1.1075,-1.4938,-2.0408; 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 1621 GEPOL Volume 1058.9131 GEPOL Surface-area 805.7359 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16302723 651.08571934 -1433.24874657 -2368.20589258 934.95714601 -0.14725036 -1559.39354675 777.23051952 2.00634626 45.999997079713 45.999997079713 91.999994159427 -49.261613332867 -4.186836323492 -53.448449656359 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 -682.0004 -681.6778 -681.5673 -532.0703 -532.0388 -531.2370 -531.2102 -531.1927 -530.6752 -192.1952 -35.7356 -34.5211 -34.3155 -32.4677 -32.4555 -31.1749 -31.1185 -30.9768 -30.3943 -17.9901 -17.6793 -17.6498 -17.5350 -17.3327 -16.6870 -16.6748 -16.6664 -16.1265 -15.3346 -15.1940 -13.9763 -13.7319 -13.1729 -13.1287 -12.9960 -12.9226 -12.7521 -12.4598 -12.2157 -12.0962 -11.6290 -11.4369 -11.2035 -11.0037 -10.8948 -10.5167 3.0090 3.2693 3.8287 4.3143 4.6979 5.4920 5.7334 5.8737 5.9729 7.4334 7.9203 8.0055 8.4179 9.3190 9.6122 9.8542 10.3239 12.5960 12.7950 13.0187 14.7968 20.4539 21.0181 21.8313 22.4320 22.6743 23.2753 23.6946 24.1770 24.5345 24.7967 25.0904 25.8737 25.9615 26.0759 26.3759 26.6844 27.4813 27.9082 28.2757 28.9524 29.5763 29.8234 30.4108 30.8349 31.2607 31.3187 31.5803 31.6826 32.0312 32.2109 32.3935 32.6182 32.8086 33.4092 33.7640 34.0872 34.9948 35.3161 35.6442 35.9282 36.0985 36.8601 37.4479 38.0398 39.5820 39.8583 41.0864 42.5744 44.7906 45.8630 46.0044 46.2679 46.3914 46.5369 46.8705 47.1681 47.3267 47.4833 47.6059 47.6271 47.6956 48.1368 48.1561 48.5562 48.6790 48.8512 49.0194 49.1425 49.6855 50.0092 50.2447 51.2245 51.7320 52.0290 52.7283 53.3423 56.1497 62.0874 64.6810 64.7247 65.0215 65.8151 65.8636 67.5263 68.1976 70.1030 71.7076 71.9149 72.0554 72.3076 73.1212 76.3929 77.2133 78.5134 80.0493 82.6270 87.0669 88.7456 89.0102 270.3964 687.5457 688.0168 691.2819 693.9319 697.1392 697.4033 890.0391 890.4357 898.4109 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 0.712777 -0.420872 -0.402313 -0.397820 -0.772184 0.522626 0.545057 0.492076 0.485903 0.491755 -0.857132 0.517076 -0.880851 0.519267 0.520912 0.521543 -0.859286 0.490942 -0.853262 0.490286 -0.852806 0.491631 0.494677 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 4.2872 9.4209 9.4023 9.3978 8.7722 0.4774 0.4549 0.5079 0.5141 0.5082 8.8571 0.4829 8.8809 0.4807 0.4791 0.4785 8.8593 0.5091 8.8533 0.5097 8.8528 0.5084 0.5053 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 0.7128 -0.4209 -0.4023 -0.3978 -0.7722 0.5226 0.5451 0.4921 0.4859 0.4918 -0.8571 0.5171 -0.8809 0.5193 0.5209 0.5215 -0.8593 0.4909 -0.8533 0.4903 -0.8528 0.4916 0.4947 3.6419 0.9874 0.9963 1.0075 1.8761 0.7506 0.7173 0.7433 0.7624 0.7433 1.7510 0.7224 1.7228 0.7534 0.7502 0.7519 1.7278 0.7444 1.7346 0.7480 1.7356 0.7435 0.7372 3.6419 0.9874 0.9963 1.0075 1.8761 0.7506 0.7173 0.7433 0.7624 0.7433 1.7510 0.7224 1.7228 0.7534 0.7502 0.7519 1.7278 0.7444 1.7346 0.7480 1.7356 0.7435 0.7372 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8189 0.9260 0.9673 0.8542 0.1273 0.2535 0.7271 0.6173 0.4578 0.7438 0.7256 0.7438 0.7198 0.5183 0.5213 0.5196 0.2331 0.2309 0.2320 0.7451 0.7401 0.7439 0 1 0 2 0 3 0 4 1 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 -0.007404994 -782.100983604522 -1.64034 1.05936 -0.58098 1.91796 -1.09140 0.82656 6.11269 -4.41970 1.69299 1.97154 5.01125 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:.2205,-.208,-.7163;-1.0708,-.3713,-1.2937;.439,1.1432,-.4422;.2633,-.9442,.467;1.2329,-.6294,-1.6856;-2.4536,.2252,-.5007;2.5669,-.492,-1.3444;4.1639,-.8386,1.8173;-1.0371,2.6109,.5431;-4.3981,-.0794,2.5498;3.6013,-.4123,-1.0786;3.8262,.5285,-1.0134;-3.1481,.7242,-.0122;-2.6922,1.6024,.306;3.7247,-.8366,-.1368;-3.431,.1635,.8168;-1.9652,2.8181,.7147;-2.1799,3.5202,.0886;3.8371,-1.4827,1.1767;2.9372,-1.6781,1.4672;-3.8289,-.6277,1.995;-4.3992,-1.3485,1.7005;1.0963,-1.5255,-2.017; 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 651.4591105117 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 1.968e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 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:.2205,-.208,-.7163;-1.0708,-.3713,-1.2937;.439,1.1432,-.4422;.2633,-.9442,.467;1.2329,-.6294,-1.6856;-2.4536,.2252,-.5007;2.5669,-.492,-1.3444;4.1639,-.8386,1.8173;-1.0371,2.6109,.5431;-4.3981,-.0794,2.5498;3.6013,-.4123,-1.0786;3.8262,.5285,-1.0134;-3.1481,.7242,-.0122;-2.6922,1.6024,.306;3.7247,-.8366,-.1368;-3.431,.1635,.8168;-1.9652,2.8181,.7147;-2.1799,3.5202,.0886;3.8371,-1.4827,1.1767;2.9372,-1.6781,1.4672;-3.8289,-.6277,1.995;-4.3992,-1.3485,1.7005;1.0963,-1.5255,-2.017; 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 1621 GEPOL Volume 1059.5691 GEPOL Surface-area 807.0138 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16297958 651.45911051 -1433.62209009 -2368.97239999 935.35030990 -0.14758262 -1559.39026089 777.22728131 2.00635039 45.999992428344 45.999992428344 91.999984856688 -49.261251548350 -4.186787452409 -53.448039000759 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 -681.9972 -681.6765 -681.5589 -532.0671 -532.0520 -531.2347 -531.2143 -531.1943 -530.6698 -192.1885 -35.7327 -34.5188 -34.3096 -32.4714 -32.4466 -31.1751 -31.1143 -30.9774 -30.3906 -17.9706 -17.6642 -17.6460 -17.5325 -17.3351 -16.6966 -16.6889 -16.6718 -16.1222 -15.3348 -15.1937 -13.9859 -13.7306 -13.1643 -13.1223 -12.9975 -12.9095 -12.7508 -12.4668 -12.2160 -12.0941 -11.6243 -11.4296 -11.2022 -11.0000 -10.8986 -10.5121 3.0055 3.2626 3.8297 4.3138 4.6986 5.4873 5.7270 5.8782 5.9725 7.4194 7.9237 7.9981 8.4261 9.3069 9.6171 9.8192 10.3520 12.6067 12.7971 13.0196 14.8107 20.4552 21.0132 21.8445 22.4175 22.6867 23.2932 23.7155 24.1798 24.5540 24.8054 25.1289 25.8580 25.9557 26.0590 26.3623 26.6287 27.4678 27.9261 28.2790 28.9786 29.5823 29.8576 30.4298 30.8324 31.2674 31.3378 31.5889 31.7011 32.0455 32.2219 32.4338 32.6252 32.7915 33.4098 33.7518 34.0732 34.9621 35.2560 35.6364 35.8678 36.0192 36.7937 37.4544 38.0048 39.6097 39.8754 41.1014 42.6034 44.8213 45.8891 46.0065 46.2477 46.3975 46.5635 46.8686 47.1785 47.3262 47.4835 47.6060 47.6348 47.6903 48.1323 48.1825 48.5797 48.6752 48.8483 48.9758 49.1360 49.6227 49.9980 50.2410 51.2382 51.7495 52.0398 52.7219 53.3397 56.1682 62.1002 64.6885 64.7192 65.0333 65.8431 65.8756 67.4569 68.1626 70.1164 71.6560 71.9097 72.0589 72.3060 73.1498 76.4260 77.1933 78.4735 80.0622 82.6335 87.0907 88.7884 88.9696 270.4129 687.5480 688.0126 691.2890 693.9072 697.1372 697.4000 890.0549 890.4189 898.4319 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 0.712406 -0.420722 -0.401920 -0.398528 -0.772428 0.522426 0.545268 0.492249 0.486063 0.491855 -0.857678 0.517055 -0.880086 0.519076 0.521033 0.521229 -0.859571 0.491070 -0.853222 0.490726 -0.852734 0.491722 0.494711 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 4.2876 9.4207 9.4019 9.3985 8.7724 0.4776 0.4547 0.5078 0.5139 0.5081 8.8577 0.4829 8.8801 0.4809 0.4790 0.4788 8.8596 0.5089 8.8532 0.5093 8.8527 0.5083 0.5053 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 0.7124 -0.4207 -0.4019 -0.3985 -0.7724 0.5224 0.5453 0.4922 0.4861 0.4919 -0.8577 0.5171 -0.8801 0.5191 0.5210 0.5212 -0.8596 0.4911 -0.8532 0.4907 -0.8527 0.4917 0.4947 3.6426 0.9878 0.9968 1.0064 1.8757 0.7508 0.7171 0.7432 0.7624 0.7432 1.7503 0.7224 1.7242 0.7535 0.7501 0.7521 1.7275 0.7444 1.7347 0.7472 1.7359 0.7434 0.7372 3.6426 0.9878 0.9968 1.0064 1.8757 0.7508 0.7171 0.7432 0.7624 0.7432 1.7503 0.7224 1.7242 0.7535 0.7501 0.7521 1.7275 0.7444 1.7347 0.7472 1.7359 0.7434 0.7372 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8197 0.9258 0.9676 0.8541 0.1270 0.2533 0.7270 0.6180 0.4576 0.7435 0.7250 0.7437 0.7198 0.5179 0.5213 0.5198 0.2334 0.2312 0.2323 0.7450 0.7403 0.7438 0 1 0 2 0 3 0 4 1 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 -0.007406502 -782.100995442147 -1.40847 0.89058 -0.51789 1.93219 -1.10976 0.82243 6.22967 -4.47990 1.74977 2.00157 5.08759 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:.2113,-.2102,-.7192;-1.0786,-.376,-1.2997;.4287,1.1415,-.4533;.2506,-.9397,.4687;1.2263,-.6396,-1.6817;-2.4551,.24,-.5114;2.5599,-.4976,-1.3431;4.1697,-.8335,1.8163;-1.035,2.6107,.5434;-4.3793,-.0894,2.5451;3.5935,-.412,-1.0743;3.8122,.5305,-1.0107;-3.1482,.7344,-.016;-2.691,1.6099,.3088;3.7161,-.8308,-.1299;-3.4263,.1658,.809;-1.9613,2.8215,.721;-2.1761,3.5278,.1004;3.8415,-1.481,1.1801;2.9443,-1.6818,1.4749;-3.811,-.6329,1.9855;-4.378,-1.3563,1.6915;1.0912,-1.5395,-2.0039; 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 651.7294669775 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 1.974e-02 Time for diagonalization 0.008 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 0.019 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:.2113,-.2102,-.7192;-1.0786,-.376,-1.2997;.4287,1.1415,-.4533;.2506,-.9397,.4687;1.2263,-.6396,-1.6817;-2.4551,.24,-.5114;2.5599,-.4976,-1.3431;4.1697,-.8335,1.8163;-1.035,2.6107,.5434;-4.3793,-.0894,2.5451;3.5935,-.412,-1.0743;3.8122,.5305,-1.0107;-3.1482,.7344,-.016;-2.691,1.6099,.3088;3.7161,-.8308,-.1299;-3.4263,.1658,.809;-1.9613,2.8215,.721;-2.1761,3.5278,.1004;3.8415,-1.481,1.1801;2.9443,-1.6818,1.4749;-3.811,-.6329,1.9855;-4.378,-1.3563,1.6915;1.0912,-1.5395,-2.0039; 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 1622 GEPOL Volume 1059.2676 GEPOL Surface-area 806.8270 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16300228 651.72946698 -1433.89246926 -2369.50247635 935.61000709 -0.14781096 -1559.39410731 777.23110503 2.00634547 45.999993846350 45.999993846350 91.999987692701 -49.261799856732 -4.186890139767 -53.448689996500 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 -681.9952 -681.6833 -681.5538 -532.0659 -532.0456 -531.2341 -531.2087 -531.1938 -530.6721 -192.1863 -35.7355 -34.5213 -34.3112 -32.4701 -32.4452 -31.1793 -31.1145 -30.9799 -30.3934 -17.9666 -17.6596 -17.6398 -17.5291 -17.3362 -16.7036 -16.7009 -16.6817 -16.1231 -15.3361 -15.1981 -13.9874 -13.7283 -13.1600 -13.1188 -13.0003 -12.9103 -12.7549 -12.4651 -12.2159 -12.0978 -11.6248 -11.4295 -11.2023 -11.0032 -10.8986 -10.5114 3.0065 3.2640 3.8334 4.3135 4.6993 5.4941 5.7301 5.8816 5.9780 7.4102 7.9265 7.9909 8.4355 9.3200 9.6323 9.8223 10.3408 12.6180 12.7867 13.0262 14.8197 20.4520 21.0069 21.8565 22.4178 22.6891 23.2969 23.7223 24.1848 24.5687 24.8107 25.1425 25.8559 25.9530 26.0457 26.3546 26.6343 27.4602 27.9224 28.2845 28.9872 29.5831 29.8717 30.4344 30.8312 31.2651 31.3477 31.6056 31.7133 32.0503 32.2260 32.4506 32.6352 32.7852 33.4099 33.7453 34.0767 34.9489 35.2270 35.6448 35.8457 35.9797 36.7722 37.4517 37.9983 39.6142 39.8745 41.1129 42.6360 44.8368 45.8968 46.0045 46.2438 46.3937 46.5740 46.8791 47.1825 47.3282 47.4882 47.5998 47.6393 47.6849 48.1344 48.1868 48.5930 48.6708 48.8521 48.9684 49.1396 49.6091 50.0028 50.2396 51.2350 51.7635 52.0520 52.7233 53.3390 56.1764 62.1112 64.7000 64.7307 65.0412 65.8551 65.8933 67.4490 68.1685 70.1346 71.6821 71.9284 72.0719 72.3183 73.1452 76.4245 77.2468 78.4875 80.0648 82.6469 87.1021 88.8139 88.9542 270.4306 687.5652 688.0066 691.3019 693.9335 697.1479 697.4093 890.0615 890.4184 898.4439 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 0.711672 -0.420928 -0.400986 -0.398751 -0.772200 0.522373 0.545144 0.492319 0.486138 0.491842 -0.857599 0.516950 -0.880179 0.519006 0.520885 0.521047 -0.859536 0.491128 -0.853159 0.490915 -0.852664 0.491779 0.494802 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 4.2883 9.4209 9.4010 9.3988 8.7722 0.4776 0.4549 0.5077 0.5139 0.5082 8.8576 0.4831 8.8802 0.4810 0.4791 0.4790 8.8595 0.5089 8.8532 0.5091 8.8527 0.5082 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 0.7117 -0.4209 -0.4010 -0.3988 -0.7722 0.5224 0.5451 0.4923 0.4861 0.4918 -0.8576 0.5169 -0.8802 0.5190 0.5209 0.5210 -0.8595 0.4911 -0.8532 0.4909 -0.8527 0.4918 0.4948 3.6436 0.9876 0.9981 1.0060 1.8760 0.7510 0.7172 0.7431 0.7623 0.7433 1.7503 0.7225 1.7240 0.7535 0.7502 0.7522 1.7276 0.7443 1.7348 0.7468 1.7360 0.7434 0.7371 3.6436 0.9876 0.9981 1.0060 1.8760 0.7510 0.7172 0.7431 0.7623 0.7433 1.7503 0.7225 1.7240 0.7535 0.7502 0.7522 1.7276 0.7443 1.7348 0.7468 1.7360 0.7434 0.7371 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8190 0.9269 0.9677 0.8544 0.1275 0.2534 0.7270 0.6177 0.4576 0.7434 0.7249 0.7437 0.7199 0.5176 0.5210 0.5198 0.2337 0.2315 0.2324 0.7449 0.7404 0.7437 0 1 0 2 0 3 0 4 1 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 -0.007410111 -782.101003228124 -1.32264 0.82589 -0.49675 1.94193 -1.11480 0.82713 6.27070 -4.50443 1.76627 2.01261 5.11566 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:.2113,-.2102,-.7192;-1.0786,-.376,-1.2997;.4287,1.1415,-.4533;.2506,-.9397,.4687;1.2263,-.6396,-1.6817;-2.4551,.24,-.5114;2.5599,-.4976,-1.3431;4.1697,-.8335,1.8163;-1.035,2.6107,.5434;-4.3793,-.0894,2.5451;3.5935,-.412,-1.0743;3.8122,.5305,-1.0107;-3.1482,.7344,-.016;-2.691,1.6099,.3088;3.7161,-.8308,-.1299;-3.4263,.1658,.809;-1.9613,2.8215,.721;-2.1761,3.5278,.1004;3.8415,-1.481,1.1801;2.9443,-1.6818,1.4749;-3.811,-.6329,1.9855;-4.378,-1.3563,1.6915;1.0912,-1.5395,-2.0039; 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 651.7294669775 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 1.974e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 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:.2113,-.2102,-.7192;-1.0786,-.376,-1.2997;.4287,1.1415,-.4533;.2506,-.9397,.4687;1.2263,-.6396,-1.6817;-2.4551,.24,-.5114;2.5599,-.4976,-1.3431;4.1697,-.8335,1.8163;-1.035,2.6107,.5434;-4.3793,-.0894,2.5451;3.5935,-.412,-1.0743;3.8122,.5305,-1.0107;-3.1482,.7344,-.016;-2.691,1.6099,.3088;3.7161,-.8308,-.1299;-3.4263,.1658,.809;-1.9613,2.8215,.721;-2.1761,3.5278,.1004;3.8415,-1.481,1.1801;2.9443,-1.6818,1.4749;-3.811,-.6329,1.9855;-4.378,-1.3563,1.6915;1.0912,-1.5395,-2.0039; 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 1622 GEPOL Volume 1059.2676 GEPOL Surface-area 806.8270 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16299576 651.72946698 -1433.89246274 -2369.50238349 935.60992076 -0.14781103 -1559.39367091 777.23067516 2.00634602 45.999993844823 45.999993844823 91.999987689645 -49.261788408280 -4.186890008659 -53.448678416939 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 -681.9932 -681.6887 -681.5487 -532.0628 -532.0416 -531.2336 -531.2097 -531.1956 -530.6765 -192.1880 -35.7356 -34.5219 -34.3106 -32.4690 -32.4443 -31.1798 -31.1144 -30.9801 -30.3950 -17.9663 -17.6587 -17.6389 -17.5286 -17.3368 -16.7040 -16.7009 -16.6820 -16.1233 -15.3357 -15.1987 -13.9872 -13.7281 -13.1598 -13.1191 -13.0003 -12.9098 -12.7552 -12.4646 -12.2154 -12.0993 -11.6246 -11.4297 -11.2023 -11.0027 -10.8988 -10.5125 3.0065 3.2640 3.8333 4.3134 4.6993 5.4942 5.7301 5.8814 5.9779 7.4101 7.9265 7.9909 8.4355 9.3201 9.6323 9.8227 10.3406 12.6171 12.7862 13.0254 14.8191 20.4522 21.0070 21.8567 22.4180 22.6894 23.2972 23.7222 24.1849 24.5687 24.8108 25.1424 25.8557 25.9528 26.0455 26.3543 26.6343 27.4600 27.9220 28.2846 28.9873 29.5828 29.8717 30.4341 30.8313 31.2651 31.3478 31.6056 31.7132 32.0504 32.2262 32.4503 32.6351 32.7849 33.4096 33.7449 34.0772 34.9488 35.2274 35.6449 35.8460 35.9800 36.7723 37.4517 37.9984 39.6139 39.8740 41.1122 42.6363 44.8367 45.8971 46.0047 46.2447 46.3943 46.5742 46.8791 47.1826 47.3280 47.4881 47.5998 47.6389 47.6846 48.1339 48.1867 48.5928 48.6705 48.8518 48.9675 49.1397 49.6098 50.0030 50.2398 51.2348 51.7629 52.0518 52.7233 53.3390 56.1760 62.1101 64.6997 64.7308 65.0408 65.8542 65.8926 67.4483 68.1690 70.1340 71.6823 71.9282 72.0719 72.3181 73.1444 76.4249 77.2476 78.4881 80.0648 82.6459 87.1020 88.8125 88.9542 270.4292 687.5650 688.0071 691.3007 693.9316 697.1493 697.4111 890.0615 890.4194 898.4443 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 0.711646 -0.420902 -0.401023 -0.398693 -0.772263 0.522357 0.545147 0.492320 0.486147 0.491850 -0.857550 0.516930 -0.880126 0.518991 0.520868 0.521030 -0.859564 0.491145 -0.853158 0.490916 -0.852683 0.491788 0.494825 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 4.2884 9.4209 9.4010 9.3987 8.7723 0.4776 0.4549 0.5077 0.5139 0.5082 8.8575 0.4831 8.8801 0.4810 0.4791 0.4790 8.8596 0.5089 8.8532 0.5091 8.8527 0.5082 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 0.7116 -0.4209 -0.4010 -0.3987 -0.7723 0.5224 0.5451 0.4923 0.4861 0.4918 -0.8575 0.5169 -0.8801 0.5190 0.5209 0.5210 -0.8596 0.4911 -0.8532 0.4909 -0.8527 0.4918 0.4948 3.6437 0.9876 0.9980 1.0061 1.8760 0.7510 0.7172 0.7431 0.7623 0.7433 1.7503 0.7225 1.7241 0.7535 0.7502 0.7523 1.7276 0.7443 1.7348 0.7468 1.7359 0.7434 0.7371 3.6437 0.9876 0.9980 1.0061 1.8760 0.7510 0.7172 0.7431 0.7623 0.7433 1.7503 0.7225 1.7241 0.7535 0.7502 0.7523 1.7276 0.7443 1.7348 0.7468 1.7359 0.7434 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8190 0.9268 0.9678 0.8544 0.1275 0.2534 0.7270 0.6177 0.4576 0.7434 0.7248 0.7437 0.7199 0.5177 0.5210 0.5199 0.2337 0.2315 0.2324 0.7449 0.7404 0.7437 0 1 0 2 0 3 0 4 1 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 -0.007410111 -782.100996705861 -1.32264 0.82582 -0.49681 1.94193 -1.11491 0.82703 6.27070 -4.50447 1.76623 2.01256 5.11551