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:-.0044,-.5565,-.82;-.6305,.5104,-.1575;1.0745,-.0947,-1.5653;.4823,-1.4751,.1425;-1.0103,-1.175,-1.6826;-2.277,-1.418,-1.2262;3.0265,1.5834,-.4588;3.5175,-1.123,1.2163;.2179,2.2722,.793;-2.9941,-1.196,2.0778;3.0338,1.6965,.5053;2.1576,2.2191,.7559;-3.2733,-1.5687,-.8454;-3.8928,-1.0832,-1.4114;2.9531,.7249,.9279;-3.311,-1.1464,.0984;.914,2.8615,1.1167;.8167,3.6724,.6021;2.7874,-.5588,1.4968;1.9945,-.9432,1.0862;-3.2688,-.5196,1.4465;-2.5263,.0956,1.4101;-.6788,-1.941,-2.1663; 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 673.7257320789 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 0.013 sec Total time needed 0.020 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:-.0044,-.5565,-.82;-.6305,.5104,-.1575;1.0745,-.0947,-1.5653;.4823,-1.4751,.1425;-1.0103,-1.175,-1.6826;-2.277,-1.418,-1.2262;3.0265,1.5834,-.4588;3.5175,-1.123,1.2163;.2179,2.2722,.793;-2.9941,-1.196,2.0778;3.0338,1.6965,.5053;2.1576,2.2191,.7559;-3.2733,-1.5687,-.8454;-3.8928,-1.0832,-1.4114;2.9531,.7249,.9279;-3.311,-1.1464,.0984;.914,2.8615,1.1167;.8167,3.6724,.6021;2.7874,-.5588,1.4968;1.9945,-.9432,1.0862;-3.2688,-.5196,1.4465;-2.5263,.0956,1.4101;-.6788,-1.941,-2.1663; 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 1638 GEPOL Volume 1054.7408 GEPOL Surface-area 788.1536 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16490182 673.72573208 -1455.89063390 -2412.25599392 956.36536002 -0.14625456 -1559.38278175 777.21787993 2.00636504 46.000068614352 46.000068614352 92.000137228705 -49.259224424898 -4.187267295960 -53.446491720858 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 -681.8130 -681.7964 -681.5526 -532.1410 -532.0494 -531.2569 -531.2021 -531.1965 -530.6923 -192.1686 -35.6988 -34.4479 -34.3270 -32.5285 -32.4393 -31.2123 -31.0855 -30.9848 -30.4232 -17.7655 -17.6465 -17.6252 -17.5584 -17.4546 -16.8163 -16.7458 -16.6978 -16.1011 -15.3074 -15.1874 -13.9191 -13.7658 -13.3286 -13.0919 -12.9737 -12.8105 -12.7090 -12.6120 -12.2025 -12.1022 -11.6070 -11.3664 -11.1258 -11.0176 -10.9435 -10.5448 2.7964 3.2864 4.0350 4.2895 4.6945 4.8299 5.5681 6.3464 6.5266 7.5464 8.0576 8.1748 8.4039 9.2475 9.6769 9.9009 10.2235 12.4952 12.6953 13.4846 14.9101 20.8684 21.3451 21.5240 21.9951 22.7060 23.3750 23.7842 23.8113 24.7211 24.8795 25.5623 25.5984 25.8932 26.1058 26.5584 26.8762 27.3120 27.6860 27.9056 28.8250 29.6535 30.0963 30.4474 30.7496 31.0732 31.4138 31.6084 31.7893 32.0803 32.3547 32.4156 32.8708 33.1144 33.8481 33.8933 34.1933 34.7300 35.2005 35.4823 36.1425 36.4681 37.1473 37.6595 38.6960 39.2674 40.0944 41.2356 42.7536 45.0141 45.9428 46.1333 46.2680 46.3356 46.5239 46.7051 47.0991 47.3000 47.3689 47.5415 47.6466 47.6802 48.1568 48.5897 48.6103 48.7819 48.9222 49.0176 49.2580 49.4445 50.0293 50.2333 51.4500 52.0139 52.1130 53.0153 53.8569 56.2843 62.2581 64.6579 65.2341 66.0717 66.5234 67.0529 67.4499 67.9207 68.3886 70.3006 72.0206 72.0829 72.9508 73.6144 76.0110 76.2181 79.2704 80.3283 82.9949 87.5308 88.8569 89.0417 270.6100 688.0201 688.0680 692.6135 693.9797 697.1348 697.2920 889.8431 890.7662 898.8730 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 0.711601 -0.406819 -0.397336 -0.415867 -0.770821 0.543848 0.515469 0.491648 0.486366 0.490902 -0.850606 0.522928 -0.857195 0.516947 0.524905 0.519333 -0.861897 0.492842 -0.879180 0.496465 -0.855968 0.486527 0.495908 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 9.4068 9.3973 9.4159 8.7708 0.4562 0.4845 0.5084 0.5136 0.5091 8.8506 0.4771 8.8572 0.4831 0.4751 0.4807 8.8619 0.5072 8.8792 0.5035 8.8560 0.5135 0.5041 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 -0.4068 -0.3973 -0.4159 -0.7708 0.5438 0.5155 0.4916 0.4864 0.4909 -0.8506 0.5229 -0.8572 0.5169 0.5249 0.5193 -0.8619 0.4928 -0.8792 0.4965 -0.8560 0.4865 0.4959 3.6436 0.9947 1.0020 0.9956 1.8778 0.7168 0.7274 0.7447 0.7671 0.7442 1.7603 0.7461 1.7507 0.7224 0.7422 0.7529 1.7258 0.7432 1.7079 0.7690 1.7315 0.7572 0.7359 3.6436 0.9947 1.0020 0.9956 1.8778 0.7168 0.7274 0.7447 0.7671 0.7442 1.7603 0.7461 1.7507 0.7224 0.7422 0.7529 1.7258 0.7432 1.7079 0.7690 1.7315 0.7572 0.7359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8868 0.9608 0.8601 0.8582 0.2540 0.7257 0.4565 0.7164 0.7449 0.7143 0.7450 0.5060 0.4887 0.2416 0.7202 0.5253 0.2546 0.2270 0.7434 0.6684 0.7344 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007934981 -782.101748590265 -1.97329 1.39698 -0.57631 3.64908 -3.15565 0.49343 5.71668 -5.83015 -0.11347 0.76713 1.94988 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:-.0043,-.5535,-.8156;-.6329,.5136,-.1545;1.0774,-.0926,-1.5591;.48,-1.4716,.1491;-1.0093,-1.1732,-1.6806;-2.2805,-1.4091,-1.2324;3.0395,1.59,-.454;3.5227,-1.1221,1.2094;.218,2.2694,.785;-2.9933,-1.1984,2.0774;3.0311,1.6948,.5109;2.1513,2.2141,.7509;-3.2734,-1.5682,-.8467;-3.8969,-1.0839,-1.4088;2.9495,.7202,.9237;-3.3098,-1.1475,.0982;.9104,2.86,1.112;.8147,3.6694,.5949;2.7923,-.5611,1.498;1.9979,-.9472,1.0913;-3.2692,-.5232,1.4456;-2.5289,.0957,1.4128;-.6781,-1.9387,-2.1655; 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 673.8107372803 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 1.998e-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 0.079 sec Total time needed 0.086 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:-.0043,-.5535,-.8156;-.6329,.5136,-.1545;1.0774,-.0926,-1.5591;.48,-1.4716,.1491;-1.0093,-1.1732,-1.6806;-2.2805,-1.4091,-1.2324;3.0395,1.59,-.454;3.5227,-1.1221,1.2094;.218,2.2694,.785;-2.9933,-1.1984,2.0774;3.0311,1.6948,.5109;2.1513,2.2141,.7509;-3.2734,-1.5682,-.8467;-3.8969,-1.0839,-1.4088;2.9495,.7202,.9237;-3.3098,-1.1475,.0982;.9104,2.86,1.112;.8147,3.6694,.5949;2.7923,-.5611,1.498;1.9979,-.9472,1.0913;-3.2692,-.5232,1.4456;-2.5289,.0957,1.4128;-.6781,-1.9387,-2.1655; 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 1641 GEPOL Volume 1054.7896 GEPOL Surface-area 788.2334 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -782.16487856 673.81073728 -1455.97561584 -2412.42904073 956.45342488 -0.14633083 -1559.37990973 777.21503117 2.00636870 46.000068324620 46.000068324620 92.000136649241 -49.259061840717 -4.187257150546 -53.446318991263 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 -681.8135 -681.8061 -681.5528 -532.1209 -532.0493 -531.2545 -531.2039 -531.2012 -530.6877 -192.1782 -35.6943 -34.4487 -34.3238 -32.5346 -32.4413 -31.2168 -31.0850 -30.9862 -30.4122 -17.7629 -17.6442 -17.6276 -17.5755 -17.4556 -16.8113 -16.7469 -16.6941 -16.0956 -15.3027 -15.1862 -13.9177 -13.7490 -13.3298 -13.0958 -12.9752 -12.8124 -12.7081 -12.6148 -12.2020 -12.1065 -11.6093 -11.3660 -11.1315 -11.0177 -10.9456 -10.5382 2.8021 3.2886 4.0367 4.2883 4.6935 4.8322 5.5731 6.3351 6.5293 7.5359 8.0576 8.1911 8.4083 9.2601 9.6790 9.9116 10.2212 12.4824 12.6729 13.4739 14.8852 20.8737 21.3454 21.5142 22.0110 22.7130 23.3785 23.7862 23.8035 24.7234 24.8968 25.5647 25.5976 25.8939 26.1075 26.5441 26.8845 27.3044 27.6996 27.9253 28.8133 29.6562 30.0996 30.4384 30.7530 31.0659 31.4207 31.6174 31.8066 32.0745 32.3343 32.4245 32.8588 33.1081 33.8422 33.8896 34.2002 34.7210 35.2052 35.4922 36.1176 36.4544 37.1344 37.6428 38.6843 39.2264 40.1263 41.2449 42.7777 44.9999 45.9474 46.1195 46.2657 46.3235 46.5230 46.6736 47.0996 47.2992 47.3710 47.5409 47.6473 47.6800 48.1439 48.5735 48.6140 48.7904 48.9118 49.0290 49.2859 49.4550 50.0403 50.2503 51.4400 52.0088 52.1026 53.0102 53.8487 56.2723 62.2093 64.6614 65.2810 66.0562 66.4883 67.0178 67.4595 67.9405 68.4299 70.2747 72.0422 72.0767 72.9256 73.5911 76.0344 76.2426 79.3576 80.3615 82.9527 87.5007 88.8246 89.0279 270.5774 688.0370 688.0720 692.6540 693.9832 697.2203 697.3064 889.8257 890.7362 898.8471 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 0.713667 -0.407226 -0.397943 -0.415914 -0.771722 0.543689 0.515465 0.491738 0.486330 0.490936 -0.850495 0.522835 -0.857133 0.516787 0.524896 0.519415 -0.862174 0.492799 -0.878845 0.496257 -0.855858 0.486645 0.495848 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 4.2863 9.4072 9.3979 9.4159 8.7717 0.4563 0.4845 0.5083 0.5137 0.5091 8.8505 0.4772 8.8571 0.4832 0.4751 0.4806 8.8622 0.5072 8.8788 0.5037 8.8559 0.5134 0.5042 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 0.7137 -0.4072 -0.3979 -0.4159 -0.7717 0.5437 0.5155 0.4917 0.4863 0.4909 -0.8505 0.5228 -0.8571 0.5168 0.5249 0.5194 -0.8622 0.4928 -0.8788 0.4963 -0.8559 0.4866 0.4958 3.6409 0.9944 1.0015 0.9956 1.8764 0.7169 0.7272 0.7446 0.7674 0.7441 1.7597 0.7463 1.7509 0.7225 0.7423 0.7527 1.7255 0.7432 1.7084 0.7691 1.7317 0.7571 0.7360 3.6409 0.9944 1.0015 0.9956 1.8764 0.7169 0.7272 0.7446 0.7674 0.7441 1.7597 0.7463 1.7509 0.7225 0.7423 0.7527 1.7255 0.7432 1.7084 0.7691 1.7317 0.7571 0.7360 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8855 0.9603 0.8605 0.8571 0.2536 0.7257 0.4570 0.7167 0.7448 0.7136 0.7450 0.5059 0.4883 0.2419 0.7204 0.5250 0.2550 0.2271 0.7436 0.6689 0.7344 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007938027 -782.101758384488 -1.96708 1.39715 -0.56994 3.62942 -3.13442 0.49500 5.66056 -5.80251 -0.14194 0.76811 1.95239 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:-.0043,-.5535,-.8156;-.6329,.5136,-.1545;1.0774,-.0926,-1.5591;.48,-1.4716,.1491;-1.0093,-1.1732,-1.6806;-2.2805,-1.4091,-1.2324;3.0395,1.59,-.454;3.5227,-1.1221,1.2094;.218,2.2694,.785;-2.9933,-1.1984,2.0774;3.0311,1.6948,.5109;2.1513,2.2141,.7509;-3.2734,-1.5682,-.8467;-3.8969,-1.0839,-1.4088;2.9495,.7202,.9237;-3.3098,-1.1475,.0982;.9104,2.86,1.112;.8147,3.6694,.5949;2.7923,-.5611,1.498;1.9979,-.9472,1.0913;-3.2692,-.5232,1.4456;-2.5289,.0957,1.4128;-.6781,-1.9387,-2.1655; 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 673.8107372803 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 1.998e-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 0.029 sec Total time needed 0.036 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:-.0043,-.5535,-.8156;-.6329,.5136,-.1545;1.0774,-.0926,-1.5591;.48,-1.4716,.1491;-1.0093,-1.1732,-1.6806;-2.2805,-1.4091,-1.2324;3.0395,1.59,-.454;3.5227,-1.1221,1.2094;.218,2.2694,.785;-2.9933,-1.1984,2.0774;3.0311,1.6948,.5109;2.1513,2.2141,.7509;-3.2734,-1.5682,-.8467;-3.8969,-1.0839,-1.4088;2.9495,.7202,.9237;-3.3098,-1.1475,.0982;.9104,2.86,1.112;.8147,3.6694,.5949;2.7923,-.5611,1.498;1.9979,-.9472,1.0913;-3.2692,-.5232,1.4456;-2.5289,.0957,1.4128;-.6781,-1.9387,-2.1655; 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 1641 GEPOL Volume 1054.7896 GEPOL Surface-area 788.2334 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16489223 673.81073728 -1455.97562951 -2412.43025613 956.45462662 -0.14633221 -1559.38100822 777.21611599 2.00636731 46.000068323666 46.000068323666 92.000136647332 -49.259088197224 -4.187258451927 -53.446346649151 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 -681.8150 -681.8048 -681.5552 -532.1209 -532.0504 -531.2522 -531.2079 -531.2023 -530.6909 -192.1825 -35.6952 -34.4493 -34.3250 -32.5335 -32.4416 -31.2168 -31.0857 -30.9866 -30.4135 -17.7637 -17.6443 -17.6264 -17.5751 -17.4563 -16.8125 -16.7462 -16.6947 -16.0967 -15.3037 -15.1868 -13.9187 -13.7498 -13.3304 -13.0958 -12.9758 -12.8129 -12.7088 -12.6152 -12.2028 -12.1067 -11.6099 -11.3665 -11.1311 -11.0183 -10.9457 -10.5397 2.8023 3.2886 4.0365 4.2881 4.6940 4.8324 5.5730 6.3342 6.5293 7.5355 8.0571 8.1909 8.4081 9.2594 9.6785 9.9117 10.2206 12.4807 12.6711 13.4722 14.8834 20.8743 21.3458 21.5139 22.0108 22.7132 23.3784 23.7860 23.8030 24.7233 24.8976 25.5639 25.5974 25.8941 26.1069 26.5436 26.8843 27.3043 27.6996 27.9250 28.8132 29.6560 30.0996 30.4382 30.7527 31.0655 31.4207 31.6169 31.8064 32.0739 32.3339 32.4240 32.8582 33.1077 33.8418 33.8890 34.1998 34.7206 35.2054 35.4918 36.1173 36.4541 37.1340 37.6426 38.6840 39.2260 40.1262 41.2444 42.7775 44.9989 45.9468 46.1204 46.2660 46.3229 46.5224 46.6732 47.0989 47.2991 47.3705 47.5399 47.6480 47.6794 48.1432 48.5727 48.6132 48.7901 48.9112 49.0290 49.2856 49.4544 50.0399 50.2506 51.4394 52.0085 52.1021 53.0098 53.8478 56.2716 62.2075 64.6609 65.2816 66.0549 66.4868 67.0162 67.4587 67.9407 68.4296 70.2730 72.0427 72.0764 72.9243 73.5897 76.0352 76.2420 79.3579 80.3608 82.9511 87.4992 88.8232 89.0262 270.5738 688.0370 688.0709 692.6529 693.9812 697.2198 697.3050 889.8253 890.7350 898.8462 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 0.713580 -0.407180 -0.397932 -0.415886 -0.771754 0.543682 0.515465 0.491751 0.486337 0.490951 -0.850512 0.522832 -0.857138 0.516791 0.524922 0.519436 -0.862155 0.492778 -0.878890 0.496281 -0.855874 0.486652 0.495864 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 4.2864 9.4072 9.3979 9.4159 8.7718 0.4563 0.4845 0.5082 0.5137 0.5090 8.8505 0.4772 8.8571 0.4832 0.4751 0.4806 8.8622 0.5072 8.8789 0.5037 8.8559 0.5133 0.5041 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 0.7136 -0.4072 -0.3979 -0.4159 -0.7718 0.5437 0.5155 0.4918 0.4863 0.4910 -0.8505 0.5228 -0.8571 0.5168 0.5249 0.5194 -0.8622 0.4928 -0.8789 0.4963 -0.8559 0.4867 0.4959 3.6410 0.9945 1.0015 0.9956 1.8763 0.7169 0.7272 0.7446 0.7674 0.7441 1.7597 0.7463 1.7509 0.7225 0.7423 0.7527 1.7256 0.7432 1.7084 0.7691 1.7317 0.7570 0.7360 3.6410 0.9945 1.0015 0.9956 1.8763 0.7169 0.7272 0.7446 0.7674 0.7441 1.7597 0.7463 1.7509 0.7225 0.7423 0.7527 1.7256 0.7432 1.7084 0.7691 1.7317 0.7570 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8855 0.9603 0.8605 0.8571 0.2535 0.7257 0.4570 0.7167 0.7448 0.7136 0.7450 0.5058 0.4883 0.2420 0.7204 0.5250 0.2549 0.2271 0.7436 0.6689 0.7344 0 1 0 2 0 3 0 4 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007938027 -782.101772049767 -1.96708 1.39685 -0.57023 3.62942 -3.13447 0.49495 5.66056 -5.80252 -0.14195 0.76831 1.95288