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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0941,.6941,-1.0309;.9706,1.6064,-2.066;.1632,-.3312,-1.1776;2.3854,.1501,-1.0057;.89,1.4233,.2618;.2292,2.2141,.2044;.5727,.8295,1.0802;2.2123,-3.0913,-.803;-1.4364,-2.4191,-.6095;.0387,.0952,2.1707;-.9193,.055,1.9573;-.8009,3.2875,.1428;-1.5736,2.7723,-.2063;.3374,-.8409,2.0817;-.5479,3.8804,-.5746;2.6301,-2.6454,-.0589;2.6918,-1.7244,-.3452;-1.7423,-2.6515,.2732;-.9204,-2.7094,.7994;-2.7259,1.6841,-.7734;-2.7081,.9793,-.09;-2.2782,1.2919,-1.5339;.622,-2.5006,1.725;1.382,-2.5848,1.1009;.823,-3.0746,2.4717;-2.5235,-.2175,1.1852;-2.331,-1.1219,.8389;-3.2805,-.3184,1.7722; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.7402553146 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.983e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0941,.6941,-1.0309;.9706,1.6064,-2.066;.1632,-.3312,-1.1776;2.3854,.1501,-1.0057;.89,1.4233,.2618;.2292,2.2141,.2044;.5727,.8295,1.0802;2.2123,-3.0913,-.803;-1.4364,-2.4191,-.6095;.0387,.0952,2.1707;-.9193,.055,1.9573;-.8009,3.2875,.1428;-1.5736,2.7723,-.2063;.3374,-.8409,2.0817;-.5479,3.8804,-.5746;2.6301,-2.6454,-.0589;2.6918,-1.7244,-.3452;-1.7423,-2.6515,.2732;-.9204,-2.7094,.7994;-2.7259,1.6841,-.7734;-2.7081,.9793,-.09;-2.2782,1.2919,-1.5339;.622,-2.5006,1.725;1.382,-2.5848,1.1009;.823,-3.0746,2.4717;-2.5235,-.2175,1.1852;-2.331,-1.1219,.8389;-3.2805,-.3184,1.7722; 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 1979 GEPOL Volume 1266.5098 GEPOL Surface-area 939.1594 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31677762 944.74025531 -1879.05703293 -3177.54173741 1298.48470448 -0.07177645 -1862.83339361 928.51661600 2.00624670 56.000063018092 56.000063018092 112.000126036184 -59.251491586868 -5.084190107350 -64.335681694219 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7600 -681.6158 -681.6073 -531.0182 -530.5445 -530.5055 -530.4840 -530.4707 -530.3887 -530.2322 -530.2317 -192.2394 -35.7055 -34.4250 -34.3379 -31.3791 -30.7491 -30.5713 -30.5281 -30.2217 -30.1598 -29.9142 -29.8189 -17.6780 -17.1424 -16.3434 -16.2740 -16.2452 -16.2027 -16.0915 -16.0160 -15.9699 -15.9031 -15.2962 -15.0138 -13.6741 -13.4230 -13.1314 -13.0055 -12.7977 -12.6781 -12.4878 -12.3889 -12.1940 -12.0908 -11.9048 -11.5843 -11.5413 -11.2895 -10.4384 -10.3678 -10.3450 -10.2968 -10.2417 -10.1007 -10.0664 2.7843 3.5950 4.2441 4.7192 4.9031 5.2414 5.8746 6.5040 7.0704 7.5378 7.5914 7.8436 8.2793 8.7027 8.8772 9.0551 9.5244 9.6601 10.3214 10.5752 11.5064 12.9829 14.1906 14.9762 21.6243 22.3235 22.6500 23.1036 23.3955 23.4717 24.0587 24.2291 24.7044 25.0494 25.1762 25.3747 25.5939 25.8757 26.4133 26.7613 27.2327 27.5493 27.8704 28.1487 28.3549 29.1074 29.5814 29.8336 30.2415 30.5167 30.7808 31.0343 31.1511 31.5973 31.9355 32.1526 32.3977 32.4075 32.6723 32.9018 33.1023 33.3552 33.6050 33.6978 34.1240 34.3066 34.8243 34.9721 35.2555 35.5357 36.1032 36.4566 36.6777 37.0972 37.4110 37.7314 37.9335 38.9424 40.6934 40.9219 42.3937 45.1046 45.6701 45.8654 47.1911 47.5853 47.7655 47.8309 47.9743 48.0990 48.1066 48.1892 48.2113 48.2563 48.3330 48.3766 48.4677 48.6078 48.6671 48.7111 48.8007 49.0330 49.0694 49.1754 49.6720 49.7460 49.9783 50.4660 51.4235 51.5981 52.1398 52.8715 53.0801 53.3780 53.8748 54.4230 54.7171 55.7783 56.9925 60.5580 66.3732 66.8353 66.9948 67.7133 68.0520 69.0363 69.2513 69.4727 69.9370 70.1083 70.5412 73.0501 73.8124 74.1322 74.4183 74.8180 75.1669 75.6726 76.7415 80.6988 82.6790 87.9126 88.8047 89.0926 270.2820 687.0892 689.3538 691.0244 693.3296 694.4631 695.6536 696.7933 699.0488 890.5591 891.1536 899.1863 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701169 -0.393543 -0.401606 -0.401189 -0.820655 0.521241 0.526829 0.470827 0.459226 -0.934281 0.468246 -0.903290 0.474197 0.476191 0.472854 -0.884725 0.473179 -0.905627 0.465009 -0.909325 0.469232 0.465213 -0.894996 0.477310 0.474502 -0.892034 0.472126 0.473920 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2988 9.3935 9.4016 9.4012 8.8207 0.4788 0.4732 0.5292 0.5408 8.9343 0.5318 8.9033 0.5258 0.5238 0.5271 8.8847 0.5268 8.9056 0.5350 8.9093 0.5308 0.5348 8.8950 0.5227 0.5255 8.8920 0.5279 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7012 -0.3935 -0.4016 -0.4012 -0.8207 0.5212 0.5268 0.4708 0.4592 -0.9343 0.4682 -0.9033 0.4742 0.4762 0.4729 -0.8847 0.4732 -0.9056 0.4650 -0.9093 0.4692 0.4652 -0.8950 0.4773 0.4745 -0.8920 0.4721 0.4739 3.6710 1.0051 1.0007 1.0067 1.8087 0.7498 0.7401 0.7628 0.7775 1.6418 0.8042 1.6692 0.8014 0.7983 0.7625 1.6729 0.7856 1.6435 0.8056 1.6448 0.8022 0.7705 1.7020 0.7957 0.7600 1.7042 0.8019 0.7603 3.6710 1.0051 1.0007 1.0067 1.8087 0.7498 0.7401 0.7628 0.7775 1.6418 0.8042 1.6692 0.8014 0.7983 0.7625 1.6729 0.7856 1.6435 0.8056 1.6448 0.8022 0.7705 1.7020 0.7957 0.7600 1.7042 0.8019 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9683 0.9446 0.9051 0.7696 0.5088 0.4721 0.2365 0.2652 0.7644 0.7689 0.6659 0.6476 0.1359 0.6266 0.7601 0.1735 0.1480 0.7139 0.1630 0.6786 0.1651 0.1254 0.6652 0.7649 0.1363 0.6304 0.7579 0.6331 0.7588 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011668955 -934.231598251975 -12.12538 10.71831 -1.40707 -7.60170 5.51579 -2.08591 12.69499 -11.81570 0.87929 2.66533 6.77474 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0945,.694,-1.0275;.9755,1.6057,-2.0639;.1643,-.3314,-1.176;2.3858,.1504,-1.0005;.8887,1.423,.265;.2291,2.2162,.2069;.5711,.8294,1.0832;2.2224,-3.0993,-.8055;-1.4414,-2.4261,-.6096;.0369,.0938,2.1744;-.9202,.053,1.9585;-.802,3.2891,.1394;-1.5748,2.7714,-.207;.3366,-.8418,2.0825;-.5499,3.879,-.5801;2.6291,-2.6445,-.0601;2.6862,-1.7253,-.3513;-1.7426,-2.6456,.2781;-.9173,-2.7045,.7994;-2.7279,1.686,-.774;-2.7061,.9814,-.0909;-2.2879,1.2934,-1.5356;.6241,-2.5011,1.7244;1.3839,-2.5854,1.0999;.8231,-3.0772,2.4695;-2.5214,-.2151,1.1845;-2.3286,-1.1178,.8335;-3.2765,-.3185,1.7729; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 944.8257189613 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 1.986e-02 Time for diagonalization 0.014 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0945,.694,-1.0275;.9755,1.6057,-2.0639;.1643,-.3314,-1.176;2.3858,.1504,-1.0005;.8887,1.423,.265;.2291,2.2162,.2069;.5711,.8294,1.0832;2.2224,-3.0993,-.8055;-1.4414,-2.4261,-.6096;.0369,.0938,2.1744;-.9202,.053,1.9585;-.802,3.2891,.1394;-1.5748,2.7714,-.207;.3366,-.8418,2.0825;-.5499,3.879,-.5801;2.6291,-2.6445,-.0601;2.6862,-1.7253,-.3513;-1.7426,-2.6456,.2781;-.9173,-2.7045,.7994;-2.7279,1.686,-.774;-2.7061,.9814,-.0909;-2.2879,1.2934,-1.5356;.6241,-2.5011,1.7244;1.3839,-2.5854,1.0999;.8231,-3.0772,2.4695;-2.5214,-.2151,1.1845;-2.3286,-1.1178,.8335;-3.2765,-.3185,1.7729; 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 1976 GEPOL Volume 1266.3070 GEPOL Surface-area 939.0604 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31684328 944.82571896 -1879.14256224 -3177.73264040 1298.59007816 -0.07172392 -1862.84070329 928.52386001 2.00623892 56.000058671363 56.000058671363 112.000117342726 -59.252545200936 -5.084365141831 -64.336910342767 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7573 -681.6127 -681.6075 -531.0229 -530.5431 -530.5066 -530.4810 -530.4696 -530.3847 -530.2324 -530.2252 -192.2388 -35.7053 -34.4203 -34.3392 -31.3755 -30.7500 -30.5759 -30.5310 -30.2213 -30.1604 -29.9243 -29.8186 -17.6763 -17.1401 -16.3475 -16.2788 -16.2515 -16.2049 -16.0940 -16.0210 -15.9782 -15.9035 -15.2954 -15.0113 -13.6747 -13.4262 -13.1292 -13.0069 -12.7975 -12.6780 -12.4898 -12.3849 -12.1922 -12.0893 -11.9048 -11.5818 -11.5394 -11.2897 -10.4395 -10.3695 -10.3445 -10.2956 -10.2413 -10.0969 -10.0712 2.7920 3.6001 4.2480 4.7262 4.9079 5.2460 5.8745 6.5077 7.0786 7.5339 7.6065 7.8546 8.2799 8.7114 8.8695 9.0648 9.5379 9.6695 10.3161 10.5629 11.5100 12.9833 14.1894 14.9778 21.6222 22.3310 22.6484 23.1067 23.4014 23.4784 24.0529 24.2293 24.7057 25.0551 25.1696 25.3750 25.5952 25.8772 26.4092 26.7645 27.2328 27.5449 27.8745 28.1482 28.3588 29.1059 29.5849 29.8497 30.2404 30.5181 30.7908 31.0342 31.1675 31.6091 31.9547 32.1550 32.4018 32.4264 32.6766 32.9194 33.1077 33.3495 33.6005 33.6977 34.1278 34.3116 34.8253 34.9666 35.2665 35.5260 36.0792 36.4483 36.6762 37.0888 37.4138 37.7203 37.9055 38.9405 40.6872 40.9219 42.3825 45.0890 45.7081 45.8615 47.1902 47.5882 47.7704 47.8309 47.9758 48.0986 48.1046 48.1883 48.2105 48.2543 48.3346 48.3759 48.4638 48.5976 48.6642 48.7090 48.8062 49.0412 49.0587 49.1673 49.6712 49.7563 49.9905 50.4762 51.4277 51.5949 52.1483 52.8697 53.0815 53.3816 53.8751 54.4105 54.7099 55.7576 56.9945 60.5691 66.4201 66.8246 66.9867 67.7596 68.0928 69.0632 69.2838 69.5008 69.9402 70.1236 70.5612 73.0740 73.8154 74.1632 74.5292 74.8513 75.1662 75.6979 76.7099 80.6501 82.6764 87.9063 88.8039 89.1006 270.2793 687.1032 689.3704 691.0399 693.3588 694.4826 695.6692 696.8073 699.0220 890.5542 891.1548 899.1748 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.701108 -0.393677 -0.401441 -0.401225 -0.820584 0.521305 0.526749 0.470873 0.459452 -0.934427 0.468193 -0.903395 0.474353 0.476124 0.472834 -0.885039 0.473312 -0.905548 0.465164 -0.909386 0.469429 0.465174 -0.895213 0.477540 0.474478 -0.892469 0.472482 0.473834 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2989 9.3937 9.4014 9.4012 8.8206 0.4787 0.4733 0.5291 0.5405 8.9344 0.5318 8.9034 0.5256 0.5239 0.5272 8.8850 0.5267 8.9055 0.5348 8.9094 0.5306 0.5348 8.8952 0.5225 0.5255 8.8925 0.5275 0.5262 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7011 -0.3937 -0.4014 -0.4012 -0.8206 0.5213 0.5267 0.4709 0.4595 -0.9344 0.4682 -0.9034 0.4744 0.4761 0.4728 -0.8850 0.4733 -0.9055 0.4652 -0.9094 0.4694 0.4652 -0.8952 0.4775 0.4745 -0.8925 0.4725 0.4738 3.6710 1.0050 1.0010 1.0066 1.8089 0.7497 0.7403 0.7628 0.7771 1.6417 0.8044 1.6692 0.8012 0.7983 0.7625 1.6725 0.7856 1.6438 0.8055 1.6448 0.8020 0.7704 1.7017 0.7954 0.7601 1.7038 0.8016 0.7604 3.6710 1.0050 1.0010 1.0066 1.8089 0.7497 0.7403 0.7628 0.7771 1.6417 0.8044 1.6692 0.8012 0.7983 0.7625 1.6725 0.7856 1.6438 0.8055 1.6448 0.8020 0.7704 1.7017 0.7954 0.7601 1.7038 0.8016 0.7604 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9682 0.9452 0.9046 0.7696 0.5086 0.4721 0.2365 0.2653 0.7644 0.7689 0.6655 0.6478 0.1364 0.6263 0.7601 0.1736 0.1478 0.7133 0.1632 0.6780 0.1659 0.1257 0.6650 0.7651 0.1363 0.6300 0.7579 0.6320 0.7589 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011667833 -934.231642013654 -12.13870 10.72797 -1.41072 -7.61798 5.50436 -2.11361 12.65281 -11.80106 0.85175 2.68011 6.81229 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0966,.6916,-1.0187;.9831,1.6026,-2.0568;.1674,-.3337,-1.1692;2.3885,.149,-.9879;.8852,1.4224,.2715;.2261,2.2173,.2088;.5674,.83,1.0898;2.2309,-3.1085,-.8121;-1.4438,-2.4272,-.6074;.0329,.0914,2.1815;-.9234,.05,1.9615;-.8056,3.2886,.1323;-1.5767,2.7697,-.2179;.334,-.8433,2.0868;-.5504,3.8778,-.5862;2.6305,-2.648,-.0664;2.6831,-1.7293,-.3591;-1.7433,-2.6377,.283;-.9171,-2.6956,.8042;-2.7343,1.6891,-.7759;-2.7084,.9848,-.0928;-2.3027,1.2958,-1.5395;.6286,-2.5006,1.7184;1.3877,-2.5821,1.0922;.8268,-3.0798,2.4609;-2.5175,-.2122,1.1803;-2.3217,-1.1177,.8361;-3.2695,-.3124,1.7727; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.0834142190 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 1.991e-02 Time for diagonalization 0.015 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0966,.6916,-1.0187;.9831,1.6026,-2.0568;.1674,-.3337,-1.1692;2.3885,.149,-.9879;.8852,1.4224,.2715;.2261,2.2173,.2088;.5674,.83,1.0898;2.2309,-3.1085,-.8121;-1.4438,-2.4272,-.6074;.0329,.0914,2.1815;-.9234,.05,1.9615;-.8056,3.2886,.1323;-1.5767,2.7697,-.2179;.334,-.8433,2.0868;-.5504,3.8778,-.5862;2.6305,-2.648,-.0664;2.6831,-1.7293,-.3591;-1.7433,-2.6377,.283;-.9171,-2.6956,.8042;-2.7343,1.6891,-.7759;-2.7084,.9848,-.0928;-2.3027,1.2958,-1.5395;.6286,-2.5006,1.7184;1.3877,-2.5821,1.0922;.8268,-3.0798,2.4609;-2.5175,-.2122,1.1803;-2.3217,-1.1177,.8361;-3.2695,-.3124,1.7727; 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 1978 GEPOL Volume 1265.8985 GEPOL Surface-area 938.4128 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31700826 945.08341422 -1879.40042248 -3178.26254217 1298.86211969 -0.07170350 -1862.84361606 928.52660780 2.00623612 56.000054322414 56.000054322414 112.000108644827 -59.253134859021 -5.084612406941 -64.337747265962 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7588 -681.6136 -681.6072 -531.0279 -530.5416 -530.5054 -530.4688 -530.4651 -530.3766 -530.2338 -530.2284 -192.2392 -35.7064 -34.4163 -34.3447 -31.3722 -30.7498 -30.5783 -30.5321 -30.2171 -30.1629 -29.9293 -29.8132 -17.6751 -17.1431 -16.3479 -16.2810 -16.2564 -16.2074 -16.0984 -16.0288 -15.9866 -15.9024 -15.2979 -15.0097 -13.6733 -13.4307 -13.1263 -13.0089 -12.7973 -12.6788 -12.4904 -12.3837 -12.1912 -12.0869 -11.9033 -11.5792 -11.5394 -11.2887 -10.4390 -10.3708 -10.3397 -10.2893 -10.2378 -10.1007 -10.0742 2.8008 3.6062 4.2537 4.7327 4.9148 5.2507 5.8771 6.5129 7.0858 7.5311 7.6149 7.8711 8.2827 8.7276 8.8643 9.0784 9.5536 9.6906 10.3135 10.5478 11.5148 12.9754 14.1854 14.9763 21.6228 22.3366 22.6459 23.1122 23.4127 23.4801 24.0449 24.2278 24.7036 25.0506 25.1559 25.3712 25.5988 25.8742 26.3962 26.7540 27.2385 27.5289 27.8799 28.1440 28.3586 29.1005 29.5916 29.8671 30.2295 30.5323 30.8082 31.0461 31.1866 31.6378 31.9809 32.1583 32.4053 32.4478 32.6743 32.9329 33.1219 33.3556 33.6119 33.6945 34.1367 34.3186 34.8230 34.9651 35.2851 35.5097 36.0758 36.4450 36.6691 37.0800 37.4244 37.7111 37.8884 38.9295 40.6821 40.9370 42.3705 45.0928 45.7337 45.8471 47.1899 47.5915 47.7767 47.8394 47.9832 48.0986 48.1096 48.1924 48.2139 48.2575 48.3400 48.3747 48.4620 48.5945 48.6604 48.7092 48.8043 49.0414 49.0547 49.1631 49.6637 49.7562 49.9927 50.4797 51.4362 51.5900 52.1559 52.8718 53.0873 53.3749 53.8696 54.3933 54.7012 55.7371 57.0004 60.5804 66.4711 66.8081 66.9983 67.7925 68.1426 69.1356 69.3205 69.5246 69.9453 70.1375 70.5787 73.1089 73.8653 74.1805 74.6264 74.8801 75.2119 75.7415 76.6949 80.6075 82.6723 87.9082 88.8016 89.0981 270.2803 687.1195 689.3942 691.0600 693.4100 694.5321 695.7126 696.8287 698.9986 890.5444 891.1504 899.1630 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700997 -0.394012 -0.400933 -0.401345 -0.820430 0.521475 0.526550 0.470933 0.459802 -0.934657 0.468058 -0.903573 0.474521 0.475931 0.472791 -0.885358 0.473513 -0.905565 0.465611 -0.909190 0.469566 0.465195 -0.895438 0.477686 0.474436 -0.893119 0.472972 0.473582 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2990 9.3940 9.4009 9.4013 8.8204 0.4785 0.4734 0.5291 0.5402 8.9347 0.5319 8.9036 0.5255 0.5241 0.5272 8.8854 0.5265 8.9056 0.5344 8.9092 0.5304 0.5348 8.8954 0.5223 0.5256 8.8931 0.5270 0.5264 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7010 -0.3940 -0.4009 -0.4013 -0.8204 0.5215 0.5266 0.4709 0.4598 -0.9347 0.4681 -0.9036 0.4745 0.4759 0.4728 -0.8854 0.4735 -0.9056 0.4656 -0.9092 0.4696 0.4652 -0.8954 0.4777 0.4744 -0.8931 0.4730 0.4736 3.6711 1.0044 1.0017 1.0066 1.8091 0.7494 0.7407 0.7628 0.7768 1.6415 0.8046 1.6690 0.8010 0.7985 0.7626 1.6722 0.7856 1.6444 0.8051 1.6452 0.8020 0.7701 1.7014 0.7954 0.7601 1.7032 0.8011 0.7606 3.6711 1.0044 1.0017 1.0066 1.8091 0.7494 0.7407 0.7628 0.7768 1.6415 0.8046 1.6690 0.8010 0.7985 0.7626 1.6722 0.7856 1.6444 0.8051 1.6452 0.8020 0.7701 1.7014 0.7954 0.7601 1.7032 0.8011 0.7606 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9678 0.9462 0.9038 0.7699 0.5080 0.4725 0.2368 0.2652 0.7644 0.7686 0.6647 0.6484 0.1375 0.6254 0.7601 0.1742 0.1473 0.7125 0.1637 0.6769 0.1676 0.1263 0.6648 0.7653 0.1365 0.6294 0.7579 0.6297 0.7590 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011670876 -934.231687138549 -12.16724 10.75426 -1.41299 -7.60650 5.47968 -2.12681 12.56950 -11.74346 0.82604 2.68369 6.82141 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0982,.6907,-1.0115;.9885,1.602,-2.05;.1693,-.3341,-1.1644;2.3902,.148,-.9768;.8822,1.4226,.277;.2229,2.2176,.2105;.5644,.8308,1.0949;2.2378,-3.1155,-.8164;-1.4496,-2.4285,-.6042;.031,.0901,2.1875;-.9251,.048,1.9651;-.8068,3.2882,.1254;-1.58,2.7689,-.2204;.3339,-.8436,2.0893;-.552,3.8737,-.5964;2.6328,-2.651,-.0708;2.6835,-1.7327,-.3655;-1.7434,-2.6311,.2901;-.9135,-2.6909,.8056;-2.739,1.6921,-.7768;-2.7113,.9874,-.0942;-2.313,1.298,-1.5437;.6325,-2.4999,1.714;1.3888,-2.5855,1.0845;.8293,-3.0814,2.4552;-2.5137,-.2085,1.1794;-2.3181,-1.1131,.8307;-3.2655,-.3101,1.7718; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.2709106015 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 1.993e-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 0.023 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0982,.6907,-1.0115;.9885,1.602,-2.05;.1693,-.3341,-1.1644;2.3902,.148,-.9768;.8822,1.4226,.277;.2229,2.2176,.2105;.5644,.8308,1.0949;2.2378,-3.1155,-.8164;-1.4496,-2.4285,-.6042;.031,.0901,2.1875;-.9251,.048,1.9651;-.8068,3.2882,.1254;-1.58,2.7689,-.2204;.3339,-.8436,2.0893;-.552,3.8737,-.5964;2.6328,-2.651,-.0708;2.6835,-1.7327,-.3655;-1.7434,-2.6311,.2901;-.9135,-2.6909,.8056;-2.739,1.6921,-.7768;-2.7113,.9874,-.0942;-2.313,1.298,-1.5437;.6325,-2.4999,1.714;1.3888,-2.5855,1.0845;.8293,-3.0814,2.4552;-2.5137,-.2085,1.1794;-2.3181,-1.1131,.8307;-3.2655,-.3101,1.7718; 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 1977 GEPOL Volume 1265.7112 GEPOL Surface-area 938.1488 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31713543 945.27091060 -1879.58804603 -3178.66185976 1299.07381373 -0.07167663 -1862.84143928 928.52430385 2.00623875 56.000052663762 56.000052663762 112.000105327523 -59.253002861051 -5.084771748655 -64.337774609706 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7605 -681.6144 -681.6061 -531.0279 -530.5404 -530.5054 -530.4638 -530.4628 -530.3697 -530.2369 -530.2278 -192.2391 -35.7068 -34.4158 -34.3469 -31.3719 -30.7485 -30.5757 -30.5298 -30.2135 -30.1615 -29.9255 -29.8064 -17.6748 -17.1494 -16.3451 -16.2814 -16.2572 -16.2091 -16.0975 -16.0289 -15.9863 -15.9033 -15.2986 -15.0098 -13.6723 -13.4322 -13.1236 -13.0087 -12.7961 -12.6793 -12.4913 -12.3809 -12.1905 -12.0864 -11.9028 -11.5758 -11.5391 -11.2877 -10.4390 -10.3671 -10.3400 -10.2848 -10.2346 -10.0983 -10.0726 2.8067 3.6074 4.2562 4.7370 4.9171 5.2491 5.8796 6.5134 7.0914 7.5306 7.6248 7.8758 8.2841 8.7335 8.8583 9.0851 9.5647 9.7046 10.3164 10.5401 11.5181 12.9650 14.1822 14.9730 21.6249 22.3400 22.6413 23.1142 23.4183 23.4861 24.0346 24.2292 24.6968 25.0492 25.1430 25.3647 25.5991 25.8681 26.3832 26.7459 27.2380 27.5207 27.8826 28.1422 28.3570 29.0938 29.5922 29.8771 30.2294 30.5323 30.8129 31.0325 31.2121 31.6510 32.0011 32.1565 32.4111 32.4625 32.6724 32.9407 33.1372 33.3542 33.6109 33.6934 34.1408 34.3254 34.8257 34.9657 35.3019 35.5042 36.0580 36.4453 36.6587 37.0705 37.4264 37.6991 37.8725 38.9286 40.6868 40.9497 42.3589 45.1006 45.7359 45.8401 47.1975 47.5968 47.7801 47.8451 47.9856 48.1019 48.1141 48.1946 48.2179 48.2585 48.3425 48.3727 48.4604 48.5959 48.6588 48.7117 48.8106 49.0381 49.0493 49.1637 49.6597 49.7559 49.9884 50.4823 51.4533 51.5934 52.1626 52.8726 53.0856 53.3707 53.8617 54.3749 54.6982 55.7165 57.0066 60.5857 66.5035 66.8043 67.0138 67.8262 68.1395 69.1425 69.3175 69.5279 69.9485 70.1418 70.5931 73.1188 73.8588 74.1898 74.7360 74.8951 75.2150 75.7715 76.7179 80.6149 82.6727 87.9108 88.8011 89.0961 270.2822 687.1267 689.4032 691.0737 693.4390 694.5578 695.7297 696.8520 698.9976 890.5405 891.1437 899.1562 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700877 -0.394187 -0.400598 -0.401487 -0.820390 0.521701 0.526359 0.470985 0.460097 -0.934918 0.468011 -0.903760 0.474612 0.475785 0.472846 -0.885545 0.473609 -0.905594 0.465869 -0.908998 0.469606 0.465267 -0.895565 0.477779 0.474425 -0.893576 0.473352 0.473439 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2991 9.3942 9.4006 9.4015 8.8204 0.4783 0.4736 0.5290 0.5399 8.9349 0.5320 8.9038 0.5254 0.5242 0.5272 8.8855 0.5264 8.9056 0.5341 8.9090 0.5304 0.5347 8.8956 0.5222 0.5256 8.8936 0.5266 0.5266 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7009 -0.3942 -0.4006 -0.4015 -0.8204 0.5217 0.5264 0.4710 0.4601 -0.9349 0.4680 -0.9038 0.4746 0.4758 0.4728 -0.8855 0.4736 -0.9056 0.4659 -0.9090 0.4696 0.4653 -0.8956 0.4778 0.4744 -0.8936 0.4734 0.4734 3.6712 1.0041 1.0022 1.0065 1.8090 0.7491 0.7411 0.7628 0.7764 1.6412 0.8048 1.6688 0.8009 0.7985 0.7626 1.6721 0.7856 1.6449 0.8050 1.6455 0.8019 0.7700 1.7012 0.7953 0.7601 1.7029 0.8007 0.7607 3.6712 1.0041 1.0022 1.0065 1.8090 0.7491 0.7411 0.7628 0.7764 1.6412 0.8048 1.6688 0.8009 0.7985 0.7626 1.6721 0.7856 1.6449 0.8050 1.6455 0.8019 0.7700 1.7012 0.7953 0.7601 1.7029 0.8007 0.7607 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9676 0.9470 0.9032 0.7701 0.5074 0.4729 0.2371 0.2652 0.7643 0.7685 0.6640 0.6490 0.1384 0.6248 0.7600 0.1747 0.1468 0.7121 0.1641 0.6760 0.1689 0.1270 0.6646 0.7654 0.1366 0.6290 0.7579 0.6280 0.7591 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011671926 -934.231717411713 -12.19473 10.76808 -1.42665 -7.61512 5.46544 -2.14968 12.48685 -11.70017 0.78668 2.69728 6.85593 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0996,.6916,-1.0033;.9945,1.6032,-2.0421;.1713,-.3327,-1.1602;2.3913,.1478,-.9624;.8782,1.4243,.2837;.2178,2.218,.2131;.5614,.8331,1.1013;2.247,-3.1252,-.8214;-1.4553,-2.4308,-.6012;.0292,.0883,2.1937;-.9265,.0459,1.9679;-.8091,3.2867,.1174;-1.5825,2.7676,-.2289;.3346,-.8439,2.0906;-.5509,3.8693,-.6058;2.6359,-2.6555,-.0759;2.6844,-1.7379,-.3741;-1.7434,-2.6239,.2971;-.9097,-2.6859,.8065;-2.7453,1.6948,-.7779;-2.7136,.9893,-.0958;-2.3263,1.3001,-1.55;.6359,-2.5013,1.7082;1.3925,-2.5875,1.0789;.8306,-3.0856,2.4479;-2.5108,-.2035,1.1787;-2.3148,-1.1097,.8315;-3.2618,-.3044,1.7724; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.3839151352 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 1.997e-02 Time for diagonalization 0.014 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0996,.6916,-1.0033;.9945,1.6032,-2.0421;.1713,-.3327,-1.1602;2.3913,.1478,-.9624;.8782,1.4243,.2837;.2178,2.218,.2131;.5614,.8331,1.1013;2.247,-3.1252,-.8214;-1.4553,-2.4308,-.6012;.0292,.0883,2.1937;-.9265,.0459,1.9679;-.8091,3.2867,.1174;-1.5825,2.7676,-.2289;.3346,-.8439,2.0906;-.5509,3.8693,-.6058;2.6359,-2.6555,-.0759;2.6844,-1.7379,-.3741;-1.7434,-2.6239,.2971;-.9097,-2.6859,.8065;-2.7453,1.6948,-.7779;-2.7136,.9893,-.0958;-2.3263,1.3001,-1.55;.6359,-2.5013,1.7082;1.3925,-2.5875,1.0789;.8306,-3.0856,2.4479;-2.5108,-.2035,1.1787;-2.3148,-1.1097,.8315;-3.2618,-.3044,1.7724; 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 1974 GEPOL Volume 1265.5126 GEPOL Surface-area 937.9023 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31723566 945.38391514 -1879.70115079 -3178.91974576 1299.21859497 -0.07166815 -1862.83811277 928.52087711 2.00624257 56.000047965983 56.000047965983 112.000095931966 -59.252669598829 -5.084900409556 -64.337570008384 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7604 -681.6130 -681.6068 -531.0256 -530.5391 -530.5059 -530.4629 -530.4586 -530.3657 -530.2389 -530.2301 -192.2390 -35.7063 -34.4160 -34.3466 -31.3739 -30.7469 -30.5721 -30.5277 -30.2105 -30.1587 -29.9197 -29.7998 -17.6740 -17.1578 -16.3428 -16.2808 -16.2562 -16.2066 -16.0972 -16.0274 -15.9841 -15.9024 -15.2969 -15.0105 -13.6705 -13.4334 -13.1207 -13.0063 -12.7966 -12.6792 -12.4927 -12.3793 -12.1878 -12.0854 -11.9027 -11.5733 -11.5385 -11.2873 -10.4385 -10.3674 -10.3375 -10.2804 -10.2307 -10.0973 -10.0716 2.8123 3.6069 4.2573 4.7397 4.9168 5.2438 5.8805 6.5096 7.0975 7.5296 7.6339 7.8827 8.2873 8.7386 8.8502 9.0930 9.5710 9.7222 10.3250 10.5295 11.5217 12.9499 14.1778 14.9675 21.6242 22.3418 22.6369 23.1130 23.4259 23.4891 24.0271 24.2309 24.6887 25.0476 25.1335 25.3593 25.6013 25.8614 26.3680 26.7349 27.2377 27.5170 27.8837 28.1389 28.3517 29.0887 29.5982 29.8854 30.2322 30.5324 30.8181 31.0260 31.2351 31.6677 32.0135 32.1537 32.4138 32.4786 32.6613 32.9475 33.1573 33.3551 33.6172 33.6865 34.1388 34.3274 34.8246 34.9601 35.3092 35.5024 36.0331 36.4427 36.6392 37.0678 37.4244 37.6872 37.8574 38.9223 40.6968 40.9636 42.3357 45.1029 45.7319 45.8422 47.1964 47.5996 47.7852 47.8487 47.9898 48.1059 48.1166 48.1968 48.2209 48.2618 48.3438 48.3716 48.4610 48.6009 48.6571 48.7111 48.8135 49.0330 49.0447 49.1625 49.6569 49.7605 49.9879 50.4866 51.4690 51.5974 52.1688 52.8718 53.0874 53.3595 53.8546 54.3578 54.6992 55.6989 57.0222 60.5899 66.5263 66.8077 67.0293 67.8628 68.1517 69.1593 69.3148 69.5294 69.9471 70.1419 70.5935 73.1193 73.8673 74.1840 74.8098 74.9049 75.2428 75.7830 76.7678 80.6447 82.6736 87.9072 88.8016 89.0981 270.2824 687.1298 689.4124 691.0882 693.4718 694.5816 695.7580 696.8738 699.0032 890.5383 891.1362 899.1459 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700699 -0.394181 -0.400403 -0.401696 -0.820404 0.522000 0.526170 0.471011 0.460330 -0.935038 0.467930 -0.903944 0.474793 0.475616 0.472899 -0.885692 0.473624 -0.905754 0.466201 -0.908904 0.469724 0.465292 -0.895645 0.477861 0.474393 -0.893942 0.473754 0.473306 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2993 9.3942 9.4004 9.4017 8.8204 0.4780 0.4738 0.5290 0.5397 8.9350 0.5321 8.9039 0.5252 0.5244 0.5271 8.8857 0.5264 8.9058 0.5338 8.9089 0.5303 0.5347 8.8956 0.5221 0.5256 8.8939 0.5262 0.5267 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7007 -0.3942 -0.4004 -0.4017 -0.8204 0.5220 0.5262 0.4710 0.4603 -0.9350 0.4679 -0.9039 0.4748 0.4756 0.4729 -0.8857 0.4736 -0.9058 0.4662 -0.9089 0.4697 0.4653 -0.8956 0.4779 0.4744 -0.8939 0.4738 0.4733 3.6713 1.0041 1.0024 1.0062 1.8088 0.7486 0.7415 0.7628 0.7761 1.6411 0.8049 1.6686 0.8007 0.7986 0.7626 1.6719 0.7856 1.6450 0.8048 1.6457 0.8018 0.7699 1.7011 0.7953 0.7601 1.7028 0.8003 0.7608 3.6713 1.0041 1.0024 1.0062 1.8088 0.7486 0.7415 0.7628 0.7761 1.6411 0.8049 1.6686 0.8007 0.7986 0.7626 1.6719 0.7856 1.6450 0.8048 1.6457 0.8018 0.7699 1.7011 0.7953 0.7601 1.7028 0.8003 0.7608 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9676 0.9477 0.9026 0.7702 0.5066 0.4735 0.2375 0.2650 0.7643 0.7684 0.6632 0.6498 0.1393 0.6240 0.7599 0.1753 0.1460 0.7118 0.1642 0.6749 0.1700 0.1278 0.6642 0.7656 0.1368 0.6287 0.7579 0.6264 0.7592 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011669533 -934.231741022987 -12.21523 10.78358 -1.43164 -7.63664 5.46591 -2.17073 12.39452 -11.64639 0.74813 2.70580 6.87761 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1012,.6942,-.9988;.9987,1.606,-2.0372;.1727,-.3298,-1.1584;2.3924,.1492,-.9535;.8769,1.4274,.2875;.214,2.2189,.2145;.5614,.8359,1.1048;2.251,-3.1291,-.8254;-1.4575,-2.4312,-.5991;.0295,.0877,2.1964;-.9264,.0456,1.9701;-.811,3.2857,.1115;-1.5858,2.7668,-.2322;.3357,-.8438,2.0919;-.5513,3.8643,-.6145;2.6395,-2.6606,-.0794;2.6871,-1.7425,-.3761;-1.7443,-2.6217,.2997;-.91,-2.6822,.8084;-2.7493,1.6945,-.7803;-2.7168,.9908,-.0962;-2.3297,1.2984,-1.5515;.6377,-2.5032,1.7041;1.3931,-2.5923,1.0739;.8314,-3.0898,2.4423;-2.5101,-.1996,1.1797;-2.3141,-1.1068,.8343;-3.2614,-.3004,1.7733; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.2461638380 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.001e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.049 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1012,.6942,-.9988;.9987,1.606,-2.0372;.1727,-.3298,-1.1584;2.3924,.1492,-.9535;.8769,1.4274,.2875;.214,2.2189,.2145;.5614,.8359,1.1048;2.251,-3.1291,-.8254;-1.4575,-2.4312,-.5991;.0295,.0877,2.1964;-.9264,.0456,1.9701;-.811,3.2857,.1115;-1.5858,2.7668,-.2322;.3357,-.8438,2.0919;-.5513,3.8643,-.6145;2.6395,-2.6606,-.0794;2.6871,-1.7425,-.3761;-1.7443,-2.6217,.2997;-.91,-2.6822,.8084;-2.7493,1.6945,-.7803;-2.7168,.9908,-.0962;-2.3297,1.2984,-1.5515;.6377,-2.5032,1.7041;1.3931,-2.5923,1.0739;.8314,-3.0898,2.4423;-2.5101,-.1996,1.1797;-2.3141,-1.1068,.8343;-3.2614,-.3004,1.7733; 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 1976 GEPOL Volume 1265.6933 GEPOL Surface-area 938.1392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31722050 945.24616384 -1879.56338434 -3178.64974650 1299.08636216 -0.07171795 -1862.83979526 928.52257475 2.00624072 56.000046244277 56.000046244277 112.000092488554 -59.252758930371 -5.084886234984 -64.337645165355 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7562 -681.6118 -681.6075 -531.0225 -530.5396 -530.5133 -530.4637 -530.4616 -530.3693 -530.2392 -530.2336 -192.2383 -35.7049 -34.4169 -34.3438 -31.3753 -30.7474 -30.5730 -30.5301 -30.2124 -30.1595 -29.9207 -29.8011 -17.6720 -17.1626 -16.3408 -16.2815 -16.2549 -16.2047 -16.0994 -16.0281 -15.9855 -15.9017 -15.2946 -15.0114 -13.6699 -13.4348 -13.1195 -13.0039 -12.7985 -12.6802 -12.4932 -12.3809 -12.1856 -12.0868 -11.9046 -11.5748 -11.5387 -11.2878 -10.4402 -10.3660 -10.3392 -10.2804 -10.2307 -10.0989 -10.0723 2.8124 3.6053 4.2560 4.7407 4.9157 5.2454 5.8796 6.5048 7.0972 7.5292 7.6350 7.8803 8.2908 8.7380 8.8439 9.0907 9.5639 9.7244 10.3270 10.5241 11.5225 12.9445 14.1766 14.9648 21.6259 22.3428 22.6374 23.1120 23.4255 23.4880 24.0228 24.2311 24.6873 25.0510 25.1314 25.3606 25.6035 25.8621 26.3670 26.7343 27.2326 27.5219 27.8880 28.1373 28.3482 29.0864 29.5980 29.8818 30.2285 30.5304 30.8159 31.0206 31.2394 31.6713 32.0166 32.1453 32.4183 32.4790 32.6562 32.9446 33.1579 33.3513 33.6148 33.6815 34.1389 34.3316 34.8242 34.9589 35.3109 35.5062 36.0201 36.4428 36.6309 37.0712 37.4224 37.6809 37.8523 38.9182 40.7071 40.9729 42.3241 45.1058 45.7214 45.8487 47.1953 47.5985 47.7833 47.8502 47.9885 48.1043 48.1154 48.1938 48.2214 48.2621 48.3418 48.3698 48.4624 48.5990 48.6535 48.7087 48.8088 49.0311 49.0436 49.1615 49.6561 49.7594 49.9790 50.4865 51.4762 51.6013 52.1657 52.8727 53.0902 53.3525 53.8478 54.3618 54.7035 55.6918 57.0282 60.5907 66.5225 66.8211 67.0358 67.8753 68.1494 69.1543 69.3038 69.5158 69.9439 70.1330 70.5816 73.1081 73.8932 74.1943 74.7915 74.8817 75.2322 75.7769 76.7942 80.6624 82.6781 87.9052 88.8054 89.1001 270.2824 687.1241 689.4096 691.0833 693.4751 694.5800 695.7514 696.8638 699.0052 890.5414 891.1344 899.1451 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700566 -0.394007 -0.400531 -0.401778 -0.820355 0.522087 0.526128 0.471013 0.460324 -0.935046 0.467966 -0.903859 0.474840 0.475598 0.472991 -0.885687 0.473557 -0.905907 0.466272 -0.908966 0.469767 0.465296 -0.895613 0.477795 0.474375 -0.893957 0.473818 0.473314 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2994 9.3940 9.4005 9.4018 8.8204 0.4779 0.4739 0.5290 0.5397 8.9350 0.5320 8.9039 0.5252 0.5244 0.5270 8.8857 0.5264 8.9059 0.5337 8.9090 0.5302 0.5347 8.8956 0.5222 0.5256 8.8940 0.5262 0.5267 5.0000 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0.9027 0.7703 0.5061 0.4740 0.2378 0.2646 0.7643 0.7685 0.6631 0.6503 0.1394 0.6239 0.7598 0.1755 0.1454 0.7121 0.1641 0.6745 0.1701 0.1281 0.6641 0.7656 0.1368 0.6290 0.7579 0.6263 0.7592 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011663766 -934.231750108083 -12.23465 10.79622 -1.43844 -7.66300 5.48553 -2.17747 12.34999 -11.61007 0.73992 2.71256 6.89478 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1012,.6942,-.9988;.9987,1.606,-2.0372;.1727,-.3298,-1.1584;2.3924,.1492,-.9535;.8769,1.4274,.2875;.214,2.2189,.2145;.5614,.8359,1.1048;2.251,-3.1291,-.8254;-1.4575,-2.4312,-.5991;.0295,.0877,2.1964;-.9264,.0456,1.9701;-.811,3.2857,.1115;-1.5858,2.7668,-.2322;.3357,-.8438,2.0919;-.5513,3.8643,-.6145;2.6395,-2.6606,-.0794;2.6871,-1.7425,-.3761;-1.7443,-2.6217,.2997;-.91,-2.6822,.8084;-2.7493,1.6945,-.7803;-2.7168,.9908,-.0962;-2.3297,1.2984,-1.5515;.6377,-2.5032,1.7041;1.3931,-2.5923,1.0739;.8314,-3.0898,2.4423;-2.5101,-.1996,1.1797;-2.3141,-1.1068,.8343;-3.2614,-.3004,1.7733; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.2461638380 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.001e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1012,.6942,-.9988;.9987,1.606,-2.0372;.1727,-.3298,-1.1584;2.3924,.1492,-.9535;.8769,1.4274,.2875;.214,2.2189,.2145;.5614,.8359,1.1048;2.251,-3.1291,-.8254;-1.4575,-2.4312,-.5991;.0295,.0877,2.1964;-.9264,.0456,1.9701;-.811,3.2857,.1115;-1.5858,2.7668,-.2322;.3357,-.8438,2.0919;-.5513,3.8643,-.6145;2.6395,-2.6606,-.0794;2.6871,-1.7425,-.3761;-1.7443,-2.6217,.2997;-.91,-2.6822,.8084;-2.7493,1.6945,-.7803;-2.7168,.9908,-.0962;-2.3297,1.2984,-1.5515;.6377,-2.5032,1.7041;1.3931,-2.5923,1.0739;.8314,-3.0898,2.4423;-2.5101,-.1996,1.1797;-2.3141,-1.1068,.8343;-3.2614,-.3004,1.7733; 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 1976 GEPOL Volume 1265.6933 GEPOL Surface-area 938.1392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31721267 945.24616384 -1879.56337650 -3178.64947079 1299.08609428 -0.07171208 -1862.83953407 928.52232140 2.00624098 56.000046245845 56.000046245845 112.000092491689 -59.252811389557 -5.084887084575 -64.337698474132 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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69.1541 69.3044 69.5156 69.9444 70.1337 70.5822 73.1084 73.8939 74.1948 74.7912 74.8820 75.2325 75.7774 76.7950 80.6631 82.6787 87.9052 88.8065 89.1001 270.2837 687.1246 689.4110 691.0848 693.4778 694.5799 695.7528 696.8660 699.0063 890.5381 891.1362 899.1439 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700544 -0.393954 -0.400572 -0.401814 -0.820383 0.522220 0.526133 0.471025 0.460327 -0.934968 0.467952 -0.903888 0.474868 0.475527 0.472985 -0.885614 0.473476 -0.905924 0.466295 -0.908953 0.469792 0.465269 -0.895584 0.477731 0.474356 -0.893991 0.473815 0.473331 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2995 9.3940 9.4006 9.4018 8.8204 0.4778 0.4739 0.5290 0.5397 8.9350 0.5320 8.9039 0.5251 0.5245 0.5270 8.8856 0.5265 8.9059 0.5337 8.9090 0.5302 0.5347 8.8956 0.5223 0.5256 8.8940 0.5262 0.5267 5.0000 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