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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.766,-1.2003,.74;-.0842,-.0954,1.3421;-.548,-1.1685,-.6496;-.1721,-2.3643,1.2606;-2.1824,-1.1436,.9632;-2.4008,-1.1574,1.9005;2.1557,-.1091,1.6723;-1.2516,3.035,.7448;2.3202,-.1512,-1.8299;.184,2.2955,-.277;-.4087,2.0313,-1.0173;2.8379,1.2825,-.9406;2.9931,.8061,-.0997;.1782,1.5203,.302;1.9848,1.7266,-.8031;-2.084,3.246,1.2054;-2.4158,4.0237,.746;3.0605,-.2645,1.3819;3.0052,-1.1261,.9169;1.9975,-.9946,-2.2187;1.0651,-1.0162,-1.9777;-3.4253,1.1565,-.105;-3.0458,.3458,.2819;-3.0373,1.8817,.4237;-1.6333,1.4465,-2.1563;-2.3407,1.3333,-1.4807;-1.3004,.5549,-2.2981;2.7039,-2.6004,-.0631;2.4822,-2.1037,-.8792;1.8482,-2.829,.3148; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1061.4537043110 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 2.226e-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 -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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.766,-1.2003,.74;-.0842,-.0954,1.3421;-.548,-1.1685,-.6496;-.1721,-2.3643,1.2606;-2.1824,-1.1436,.9632;-2.4008,-1.1574,1.9005;2.1557,-.1091,1.6723;-1.2516,3.035,.7448;2.3202,-.1512,-1.8299;.184,2.2955,-.277;-.4087,2.0313,-1.0173;2.8379,1.2825,-.9406;2.9931,.8061,-.0997;.1782,1.5203,.302;1.9848,1.7266,-.8031;-2.084,3.246,1.2054;-2.4158,4.0237,.746;3.0605,-.2645,1.3819;3.0052,-1.1261,.9169;1.9975,-.9946,-2.2187;1.0651,-1.0162,-1.9777;-3.4253,1.1565,-.105;-3.0458,.3458,.2819;-3.0373,1.8817,.4237;-1.6333,1.4465,-2.1563;-2.3407,1.3333,-1.4807;-1.3004,.5549,-2.2981;2.7039,-2.6004,-.0631;2.4822,-2.1037,-.8792;1.8482,-2.829,.3148; 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 2128 GEPOL Volume 1374.7541 GEPOL Surface-area 991.3743 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15022821 1061.45370431 -2071.60393252 -3531.40498729 1459.80105477 -0.12458167 -2014.08026700 1003.93003879 2.00619584 60.999967403471 60.999967403471 121.999934806941 -64.215679504794 -5.521255816675 -69.736935321469 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5587 -681.4945 -681.3160 -530.1792 -530.1219 -530.0131 -530.0080 -529.9628 -529.9087 -529.8317 -529.7955 -529.7657 -191.7317 -35.3603 -34.1337 -33.9860 -30.3812 -30.2809 -30.0196 -29.9485 -29.8671 -29.8152 -29.6548 -29.4275 -29.3899 -17.1232 -16.0514 -15.8696 -15.7997 -15.7704 -15.7438 -15.6462 -15.6086 -15.5315 -15.5055 -14.9445 -14.8015 -13.1461 -13.0148 -12.7918 -12.6382 -12.5167 -12.4049 -12.3180 -12.1999 -12.1349 -12.0988 -11.9929 -11.7748 -11.6696 -11.3330 -10.8146 -10.0617 -9.9793 -9.9292 -9.9076 -9.8865 -9.8308 -9.7255 -9.6817 -9.6626 2.7127 3.8507 4.3079 4.5679 5.0208 5.7051 6.1713 6.5010 6.9214 7.6203 8.0630 8.0769 8.4452 8.6537 9.0540 9.0839 9.3266 9.5427 9.5968 10.2358 10.5749 12.9135 13.5589 14.1750 15.2847 22.4107 22.5162 23.1940 23.6414 23.7289 24.1479 24.3735 24.6123 24.8668 25.2944 25.6259 25.7946 26.0467 26.1231 26.2110 26.6838 27.3234 27.4139 27.5888 27.7767 27.9359 28.3136 28.3928 28.8812 28.9289 29.1257 29.6938 30.2876 30.6075 30.7589 30.8241 31.1999 31.4539 31.5839 31.9693 32.2120 32.3043 32.4937 32.7873 33.1862 33.3380 33.6311 33.9357 34.2113 34.4625 34.8431 35.1252 35.6272 36.4114 37.1988 37.5443 38.2385 38.6572 39.0458 39.7257 40.2025 40.6239 41.0286 42.2915 42.8072 43.8982 45.2021 46.3098 46.7935 47.6067 47.9332 48.0764 48.2027 48.2804 48.3362 48.4401 48.5202 48.6019 48.6902 48.7248 48.8257 48.8600 48.9571 49.0162 49.0717 49.1488 49.2606 49.3069 49.3598 49.4220 49.4701 49.6230 49.7769 49.8614 49.9829 50.2957 50.5966 51.5148 51.8315 52.6246 52.7909 53.6805 54.1828 54.4349 54.6810 54.9382 55.6962 56.2207 57.2626 64.0591 65.6831 66.7778 67.3049 67.6116 67.9238 68.4718 68.7549 68.9855 69.9438 70.2254 70.4124 72.0393 73.2767 73.5321 73.7557 74.1355 74.4096 74.5517 74.9952 75.1155 75.3407 84.3243 87.3221 89.0626 89.4434 270.8840 687.6753 688.5314 692.4594 693.1498 693.6232 693.9913 695.1502 696.2808 696.5996 889.8328 890.9699 898.9678 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.677781 -0.427414 -0.413467 -0.414856 -0.749883 0.469475 0.451870 0.450941 0.449576 -0.919399 0.454424 -0.936145 0.446761 0.463882 0.445049 -0.902435 0.460526 -0.920595 0.450034 -0.929057 0.451718 -0.947442 0.464408 0.445162 -0.916387 0.452887 0.454382 -0.919590 0.450586 0.457207 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3222 9.4274 9.4135 9.4149 8.7499 0.5305 0.5481 0.5491 0.5504 8.9194 0.5456 8.9361 0.5532 0.5361 0.5550 8.9024 0.5395 8.9206 0.5500 8.9291 0.5483 8.9474 0.5356 0.5548 8.9164 0.5471 0.5456 8.9196 0.5494 0.5428 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6778 -0.4274 -0.4135 -0.4149 -0.7499 0.4695 0.4519 0.4509 0.4496 -0.9194 0.4544 -0.9361 0.4468 0.4639 0.4450 -0.9024 0.4605 -0.9206 0.4500 -0.9291 0.4517 -0.9474 0.4644 0.4452 -0.9164 0.4529 0.4544 -0.9196 0.4506 0.4572 3.6908 0.9843 0.9874 0.9823 1.8836 0.7580 0.7967 0.8193 0.8282 1.6562 0.8226 1.6027 0.8272 0.7978 0.8228 1.6339 0.7722 1.6163 0.8255 1.6091 0.8017 1.5955 0.8057 0.8276 1.6254 0.8247 0.7865 1.6219 0.8254 0.7922 3.6908 0.9843 0.9874 0.9823 1.8836 0.7580 0.7967 0.8193 0.8282 1.6562 0.8226 1.6027 0.8272 0.7978 0.8228 1.6339 0.7722 1.6163 0.8255 1.6091 0.8017 1.5955 0.8057 0.8276 1.6254 0.8247 0.7865 1.6219 0.8254 0.7922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8212 0.8734 0.9065 0.9823 0.7479 0.1158 0.7549 0.1238 0.6932 0.1622 0.6668 0.6615 0.7061 0.1098 0.1599 0.6826 0.7116 0.1447 0.7745 0.1392 0.6743 0.1525 0.7450 0.1530 0.6849 0.6887 0.1649 0.6592 0.7668 0.6724 0.7497 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012816486 -1010.056849531907 2.97515 -4.86554 -1.89038 12.68401 -11.78107 0.90293 -5.65770 6.61746 0.95977 2.30434 5.85717 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7665,-1.2008,.7411;-.0839,-.0962,1.3417;-.5492,-1.1687,-.6493;-.1724,-2.3652,1.2613;-2.1825,-1.1447,.9647;-2.4028,-1.1571,1.9013;2.1546,-.1095,1.6739;-1.2538,3.0408,.7406;2.3207,-.1527,-1.8294;.1838,2.2969,-.2755;-.4084,2.0297,-1.015;2.8387,1.2807,-.941;2.9921,.8049,-.0994;.1793,1.5234,.3057;1.9863,1.7263,-.8043;-2.0855,3.249,1.2032;-2.42,4.0265,.7457;3.0589,-.2644,1.3815;3.003,-1.1259,.9165;1.9982,-.9961,-2.2185;1.0651,-1.0151,-1.9797;-3.4241,1.1549,-.1044;-3.0437,.3451,.2834;-3.0372,1.881,.4234;-1.6328,1.4482,-2.1548;-2.3398,1.3328,-1.4792;-1.3012,.5565,-2.2995;2.7076,-2.6003,-.0644;2.4838,-2.1043,-.8804;1.8519,-2.8344,.3111; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1061.3215278297 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 2.227e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.039 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7665,-1.2008,.7411;-.0839,-.0962,1.3417;-.5492,-1.1687,-.6493;-.1724,-2.3652,1.2613;-2.1825,-1.1447,.9647;-2.4028,-1.1571,1.9013;2.1546,-.1095,1.6739;-1.2538,3.0408,.7406;2.3207,-.1527,-1.8294;.1838,2.2969,-.2755;-.4084,2.0297,-1.015;2.8387,1.2807,-.941;2.9921,.8049,-.0994;.1793,1.5234,.3057;1.9863,1.7263,-.8043;-2.0855,3.249,1.2032;-2.42,4.0265,.7457;3.0589,-.2644,1.3815;3.003,-1.1259,.9165;1.9982,-.9961,-2.2185;1.0651,-1.0151,-1.9797;-3.4241,1.1549,-.1044;-3.0437,.3451,.2834;-3.0372,1.881,.4234;-1.6328,1.4482,-2.1548;-2.3398,1.3328,-1.4792;-1.3012,.5565,-2.2995;2.7076,-2.6003,-.0644;2.4838,-2.1043,-.8804;1.8519,-2.8344,.3111; 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 2128 GEPOL Volume 1374.8613 GEPOL Surface-area 991.6953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15012516 1061.32152783 -2071.47165299 -3531.15669253 1459.68503954 -0.12464510 -2014.08121063 1003.93108547 2.00619469 60.999967287150 60.999967287150 121.999934574299 -64.215969046464 -5.521262447939 -69.737231494403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5632 -681.4763 -681.3072 -530.1615 -530.1253 -530.0095 -530.0056 -529.9663 -529.9110 -529.8370 -529.7967 -529.7716 -191.7294 -35.3542 -34.1264 -33.9818 -30.3802 -30.2810 -30.0214 -29.9486 -29.8685 -29.8150 -29.6558 -29.4287 -29.3926 -17.1224 -16.0484 -15.8721 -15.7985 -15.7641 -15.7432 -15.6442 -15.6085 -15.5321 -15.5049 -14.9409 -14.7972 -13.1438 -13.0111 -12.7887 -12.6362 -12.5191 -12.4035 -12.3198 -12.1994 -12.1335 -12.0982 -11.9927 -11.7711 -11.6654 -11.3285 -10.8136 -10.0597 -9.9796 -9.9277 -9.9072 -9.8880 -9.8304 -9.7270 -9.6832 -9.6644 2.7133 3.8510 4.3059 4.5682 5.0168 5.7032 6.1666 6.5044 6.9206 7.6239 8.0622 8.0750 8.4485 8.6544 9.0544 9.0875 9.3269 9.5440 9.5990 10.2266 10.5735 12.9137 13.5560 14.1734 15.2805 22.4122 22.5162 23.1918 23.6378 23.7279 24.1462 24.3721 24.6097 24.8648 25.2922 25.6287 25.7970 26.0490 26.1235 26.2129 26.6866 27.3260 27.4199 27.5946 27.7780 27.9377 28.3148 28.3948 28.8823 28.9259 29.1255 29.6961 30.2903 30.6049 30.7582 30.8262 31.1966 31.4593 31.5906 31.9727 32.2134 32.3053 32.4896 32.7925 33.1899 33.3411 33.6303 33.9331 34.2118 34.4563 34.8386 35.1239 35.6291 36.4125 37.2034 37.5433 38.2399 38.6417 39.0349 39.7309 40.1938 40.6154 41.0255 42.2431 42.7988 43.8974 45.2010 46.3198 46.7930 47.6099 47.9303 48.0773 48.2043 48.2795 48.3331 48.4359 48.5200 48.6004 48.6887 48.7243 48.8258 48.8602 48.9590 49.0151 49.0715 49.1447 49.2607 49.3054 49.3573 49.4176 49.4673 49.6173 49.7709 49.8616 49.9795 50.2988 50.5915 51.5040 51.8233 52.6216 52.7864 53.6730 54.1804 54.4356 54.6801 54.9337 55.6990 56.2277 57.2721 64.0759 65.6805 66.7810 67.3045 67.6219 67.8959 68.4850 68.7552 68.9853 69.9475 70.2288 70.4168 72.0458 73.2807 73.5308 73.7827 74.1428 74.4174 74.5586 74.9937 75.1139 75.3437 84.3215 87.3118 89.0664 89.4365 270.8852 687.6691 688.5237 692.4595 693.1552 693.6276 693.9945 695.1526 696.2878 696.6099 889.8383 890.9699 898.9624 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.677729 -0.427232 -0.413858 -0.415026 -0.749813 0.469495 0.451901 0.450964 0.449612 -0.919349 0.454432 -0.936085 0.446829 0.463733 0.445007 -0.902541 0.460499 -0.920631 0.450101 -0.928945 0.451705 -0.947420 0.464486 0.445164 -0.916399 0.452927 0.454384 -0.919469 0.450632 0.457167 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3223 9.4272 9.4139 9.4150 8.7498 0.5305 0.5481 0.5490 0.5504 8.9193 0.5456 8.9361 0.5532 0.5363 0.5550 8.9025 0.5395 8.9206 0.5499 8.9289 0.5483 8.9474 0.5355 0.5548 8.9164 0.5471 0.5456 8.9195 0.5494 0.5428 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6777 -0.4272 -0.4139 -0.4150 -0.7498 0.4695 0.4519 0.4510 0.4496 -0.9193 0.4544 -0.9361 0.4468 0.4637 0.4450 -0.9025 0.4605 -0.9206 0.4501 -0.9289 0.4517 -0.9474 0.4645 0.4452 -0.9164 0.4529 0.4544 -0.9195 0.4506 0.4572 3.6909 0.9846 0.9868 0.9820 1.8836 0.7580 0.7967 0.8192 0.8281 1.6561 0.8226 1.6027 0.8271 0.7979 0.8228 1.6336 0.7722 1.6163 0.8254 1.6093 0.8016 1.5955 0.8056 0.8276 1.6254 0.8247 0.7865 1.6221 0.8254 0.7920 3.6909 0.9846 0.9868 0.9820 1.8836 0.7580 0.7967 0.8192 0.8281 1.6561 0.8226 1.6027 0.8271 0.7979 0.8228 1.6336 0.7722 1.6163 0.8254 1.6093 0.8016 1.5955 0.8056 0.8276 1.6254 0.8247 0.7865 1.6221 0.8254 0.7920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8216 0.8731 0.9067 0.9822 0.7478 0.1160 0.7548 0.1238 0.6932 0.1623 0.6667 0.6614 0.7065 0.1096 0.1599 0.6824 0.7119 0.1449 0.7745 0.1391 0.6742 0.1525 0.7452 0.1531 0.6847 0.6888 0.1650 0.6591 0.7669 0.6722 0.7501 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012811091 -1010.056823261101 2.97372 -4.86990 -1.89617 12.68985 -11.78581 0.90404 -5.66314 6.62075 0.95761 2.30863 5.86807 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7673,-1.2027,.7433;-.0847,-.0984,1.3426;-.5503,-1.1695,-.6483;-.1728,-2.3676,1.2627;-2.1827,-1.1476,.9671;-2.4074,-1.1578,1.9024;2.1505,-.1115,1.6711;-1.2597,3.0493,.74;2.3209,-.1552,-1.8298;.1827,2.3017,-.2701;-.4108,2.0361,-1.0091;2.8394,1.2772,-.9417;2.9924,.8009,-.1001;.1794,1.5273,.3098;1.9874,1.7226,-.804;-2.0932,3.2601,1.1972;-2.4249,4.0359,.7355;3.0555,-.2661,1.3805;3.0008,-1.1269,.914;1.999,-.9987,-2.2194;1.0664,-1.0175,-1.9777;-3.4207,1.1515,-.103;-3.0401,.3416,.2847;-3.0355,1.8775,.4251;-1.631,1.4505,-2.1525;-2.3382,1.3354,-1.4769;-1.2999,.5582,-2.2948;2.7154,-2.6033,-.0693;2.4908,-2.1056,-.8846;1.8586,-2.836,.3054; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.8910891540 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 2.228e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.039 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7673,-1.2027,.7433;-.0847,-.0984,1.3426;-.5503,-1.1695,-.6483;-.1728,-2.3676,1.2627;-2.1827,-1.1476,.9671;-2.4074,-1.1578,1.9024;2.1505,-.1115,1.6711;-1.2597,3.0493,.74;2.3209,-.1552,-1.8298;.1827,2.3017,-.2701;-.4108,2.0361,-1.0091;2.8394,1.2772,-.9417;2.9924,.8009,-.1001;.1794,1.5273,.3098;1.9874,1.7226,-.804;-2.0932,3.2601,1.1972;-2.4249,4.0359,.7355;3.0555,-.2661,1.3805;3.0008,-1.1269,.914;1.999,-.9987,-2.2194;1.0664,-1.0175,-1.9777;-3.4207,1.1515,-.103;-3.0401,.3416,.2847;-3.0355,1.8775,.4251;-1.631,1.4505,-2.1525;-2.3382,1.3354,-1.4769;-1.2999,.5582,-2.2948;2.7154,-2.6033,-.0693;2.4908,-2.1056,-.8846;1.8586,-2.836,.3054; 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 2124 GEPOL Volume 1375.0669 GEPOL Surface-area 992.1018 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.15001151 1060.89108915 -2071.04110067 -3530.27973229 1459.23863162 -0.12472720 -2014.08020552 1003.93019401 2.00619547 60.999971545526 60.999971545526 121.999943091051 -64.215885104016 -5.521170315706 -69.737055419722 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5639 -681.4776 -681.3036 -530.1682 -530.1222 -530.0057 -530.0048 -529.9665 -529.9100 -529.8381 -529.7967 -529.7720 -191.7278 -35.3501 -34.1223 -33.9786 -30.3797 -30.2816 -30.0214 -29.9494 -29.8694 -29.8166 -29.6578 -29.4295 -29.3948 -17.1265 -16.0483 -15.8745 -15.7950 -15.7562 -15.7399 -15.6439 -15.6058 -15.5334 -15.5033 -14.9385 -14.7965 -13.1405 -13.0077 -12.7860 -12.6359 -12.5203 -12.4044 -12.3221 -12.2016 -12.1349 -12.0995 -11.9945 -11.7719 -11.6647 -11.3270 -10.8096 -10.0613 -9.9786 -9.9263 -9.9090 -9.8887 -9.8306 -9.7272 -9.6849 -9.6658 2.7093 3.8467 4.3078 4.5673 5.0105 5.7005 6.1650 6.5052 6.9169 7.6200 8.0622 8.0701 8.4440 8.6472 9.0512 9.0874 9.3260 9.5421 9.5957 10.2278 10.5788 12.9134 13.5602 14.1802 15.2767 22.4113 22.5146 23.1894 23.6335 23.7310 24.1430 24.3671 24.5987 24.8591 25.2934 25.6359 25.8009 26.0532 26.1257 26.2125 26.6848 27.3331 27.4287 27.5999 27.7847 27.9399 28.3170 28.4022 28.8774 28.9187 29.1191 29.6964 30.2882 30.6006 30.7521 30.8313 31.1941 31.4657 31.5832 31.9712 32.2090 32.2989 32.4804 32.7928 33.1878 33.3366 33.6216 33.9304 34.2084 34.4500 34.8331 35.1173 35.6373 36.4112 37.2071 37.5348 38.2433 38.6527 39.0357 39.7409 40.2006 40.6072 41.0414 42.2215 42.8293 43.8987 45.2067 46.3277 46.7902 47.6162 47.9282 48.0746 48.2049 48.2766 48.3267 48.4287 48.5192 48.5978 48.6878 48.7270 48.8261 48.8614 48.9613 49.0163 49.0720 49.1429 49.2626 49.3025 49.3536 49.4127 49.4659 49.6001 49.7722 49.8616 49.9769 50.2961 50.5968 51.4857 51.8189 52.6098 52.7805 53.6666 54.1798 54.4344 54.6748 54.9314 55.6955 56.2316 57.2777 64.1027 65.6744 66.7781 67.2900 67.6161 67.8291 68.4752 68.7399 68.9773 69.9285 70.2232 70.4262 72.0567 73.2699 73.5231 73.8316 74.1580 74.4300 74.5444 74.9879 75.1174 75.3330 84.3212 87.3110 89.0615 89.4298 270.8834 687.6661 688.5203 692.4485 693.1576 693.6305 693.9939 695.1450 696.2950 696.6044 889.8409 890.9566 898.9555 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.678015 -0.426721 -0.414684 -0.415317 -0.749633 0.469573 0.451979 0.450864 0.449652 -0.919395 0.454354 -0.935789 0.446911 0.463596 0.444870 -0.902575 0.460506 -0.920565 0.450076 -0.928806 0.451610 -0.947344 0.464617 0.445167 -0.916443 0.452914 0.454292 -0.919394 0.450595 0.457074 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3220 9.4267 9.4147 9.4153 8.7496 0.5304 0.5480 0.5491 0.5503 8.9194 0.5456 8.9358 0.5531 0.5364 0.5551 8.9026 0.5395 8.9206 0.5499 8.9288 0.5484 8.9473 0.5354 0.5548 8.9164 0.5471 0.5457 8.9194 0.5494 0.5429 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6780 -0.4267 -0.4147 -0.4153 -0.7496 0.4696 0.4520 0.4509 0.4497 -0.9194 0.4544 -0.9358 0.4469 0.4636 0.4449 -0.9026 0.4605 -0.9206 0.4501 -0.9288 0.4516 -0.9473 0.4646 0.4452 -0.9164 0.4529 0.4543 -0.9194 0.4506 0.4571 3.6905 0.9852 0.9857 0.9814 1.8838 0.7579 0.7968 0.8193 0.8280 1.6557 0.8226 1.6031 0.8271 0.7979 0.8228 1.6333 0.7722 1.6165 0.8254 1.6096 0.8017 1.5957 0.8056 0.8276 1.6254 0.8247 0.7866 1.6221 0.8254 0.7919 3.6905 0.9852 0.9857 0.9814 1.8838 0.7579 0.7968 0.8193 0.8280 1.6557 0.8226 1.6031 0.8271 0.7979 0.8228 1.6333 0.7722 1.6165 0.8254 1.6096 0.8017 1.5957 0.8056 0.8276 1.6254 0.8247 0.7866 1.6221 0.8254 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8225 0.8719 0.9068 0.9822 0.7476 0.1163 0.7546 0.1236 0.6935 0.1624 0.6665 0.6615 0.7071 0.1089 0.1599 0.6820 0.7126 0.1452 0.7746 0.1386 0.6742 0.1524 0.7453 0.1534 0.6843 0.6892 0.1651 0.6590 0.7669 0.6720 0.7506 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012802922 -1010.056840156429 2.97846 -4.87560 -1.89715 12.70776 -11.79869 0.90907 -5.67444 6.63563 0.96118 2.31289 5.87889 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7673,-1.2027,.7433;-.0847,-.0984,1.3426;-.5503,-1.1695,-.6483;-.1728,-2.3676,1.2627;-2.1827,-1.1476,.9671;-2.4074,-1.1578,1.9024;2.1505,-.1115,1.6711;-1.2597,3.0493,.74;2.3209,-.1552,-1.8298;.1827,2.3017,-.2701;-.4108,2.0361,-1.0091;2.8394,1.2772,-.9417;2.9924,.8009,-.1001;.1794,1.5273,.3098;1.9874,1.7226,-.804;-2.0932,3.2601,1.1972;-2.4249,4.0359,.7355;3.0555,-.2661,1.3805;3.0008,-1.1269,.914;1.999,-.9987,-2.2194;1.0664,-1.0175,-1.9777;-3.4207,1.1515,-.103;-3.0401,.3416,.2847;-3.0355,1.8775,.4251;-1.631,1.4505,-2.1525;-2.3382,1.3354,-1.4769;-1.2999,.5582,-2.2948;2.7154,-2.6033,-.0693;2.4908,-2.1056,-.8846;1.8586,-2.836,.3054; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.8910891540 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 2.228e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.030 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.7673,-1.2027,.7433;-.0847,-.0984,1.3426;-.5503,-1.1695,-.6483;-.1728,-2.3676,1.2627;-2.1827,-1.1476,.9671;-2.4074,-1.1578,1.9024;2.1505,-.1115,1.6711;-1.2597,3.0493,.74;2.3209,-.1552,-1.8298;.1827,2.3017,-.2701;-.4108,2.0361,-1.0091;2.8394,1.2772,-.9417;2.9924,.8009,-.1001;.1794,1.5273,.3098;1.9874,1.7226,-.804;-2.0932,3.2601,1.1972;-2.4249,4.0359,.7355;3.0555,-.2661,1.3805;3.0008,-1.1269,.914;1.999,-.9987,-2.2194;1.0664,-1.0175,-1.9777;-3.4207,1.1515,-.103;-3.0401,.3416,.2847;-3.0355,1.8775,.4251;-1.631,1.4505,-2.1525;-2.3382,1.3354,-1.4769;-1.2999,.5582,-2.2948;2.7154,-2.6033,-.0693;2.4908,-2.1056,-.8846;1.8586,-2.836,.3054; 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 2124 GEPOL Volume 1375.0669 GEPOL Surface-area 992.1018 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.15006504 1060.89108915 -2071.04115419 -3530.28103984 1459.23988565 -0.12470999 -2014.08109266 1003.93102762 2.00619469 60.999971560780 60.999971560780 121.999943121560 -64.215814855385 -5.521164651740 -69.736979507125 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5601 -681.4802 -681.3090 -530.1679 -530.1144 -530.0207 -530.0106 -529.9677 -529.9161 -529.8405 -529.7880 -529.7661 -191.7310 -35.3508 -34.1225 -33.9800 -30.3793 -30.2838 -30.0198 -29.9497 -29.8706 -29.8185 -29.6568 -29.4306 -29.3937 -17.1264 -16.0481 -15.8730 -15.7965 -15.7580 -15.7401 -15.6450 -15.6057 -15.5330 -15.5040 -14.9391 -14.7970 -13.1402 -13.0080 -12.7860 -12.6363 -12.5216 -12.4056 -12.3225 -12.2025 -12.1370 -12.0993 -11.9946 -11.7726 -11.6651 -11.3277 -10.8077 -10.0599 -9.9775 -9.9306 -9.9095 -9.8893 -9.8331 -9.7254 -9.6858 -9.6647 2.7092 3.8466 4.3076 4.5678 5.0103 5.7003 6.1646 6.5054 6.9167 7.6197 8.0628 8.0702 8.4440 8.6468 9.0509 9.0870 9.3260 9.5413 9.5953 10.2271 10.5788 12.9125 13.5595 14.1793 15.2756 22.4110 22.5144 23.1895 23.6329 23.7314 24.1426 24.3672 24.5990 24.8586 25.2915 25.6368 25.8010 26.0534 26.1242 26.2122 26.6847 27.3331 27.4293 27.5997 27.7855 27.9391 28.3159 28.4021 28.8769 28.9192 29.1181 29.6962 30.2875 30.5999 30.7518 30.8311 31.1932 31.4649 31.5825 31.9713 32.2089 32.2992 32.4808 32.7922 33.1873 33.3368 33.6214 33.9300 34.2083 34.4499 34.8327 35.1170 35.6379 36.4110 37.2069 37.5346 38.2430 38.6527 39.0356 39.7412 40.2002 40.6073 41.0411 42.2203 42.8290 43.8986 45.2064 46.3274 46.7896 47.6158 47.9279 48.0742 48.2047 48.2751 48.3266 48.4270 48.5206 48.5982 48.6868 48.7277 48.8255 48.8608 48.9603 49.0150 49.0707 49.1437 49.2618 49.3018 49.3534 49.4115 49.4669 49.6002 49.7720 49.8605 49.9762 50.2953 50.5969 51.4855 51.8190 52.6098 52.7810 53.6660 54.1788 54.4339 54.6744 54.9311 55.6963 56.2311 57.2776 64.1027 65.6737 66.7772 67.2891 67.6171 67.8291 68.4746 68.7383 68.9757 69.9288 70.2220 70.4272 72.0562 73.2722 73.5211 73.8316 74.1569 74.4291 74.5438 74.9870 75.1178 75.3329 84.3217 87.3101 89.0602 89.4286 270.8808 687.6636 688.5189 692.4507 693.1589 693.6298 693.9874 695.1493 696.2906 696.6049 889.8420 890.9530 898.9542 -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 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.677979 -0.426566 -0.414877 -0.415361 -0.749536 0.469601 0.452044 0.450842 0.449698 -0.919259 0.454321 -0.935698 0.446985 0.463482 0.444712 -0.902529 0.460441 -0.920584 0.450032 -0.928800 0.451554 -0.947343 0.464671 0.445156 -0.916468 0.452944 0.454252 -0.919350 0.450670 0.456985 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3220 9.4266 9.4149 9.4154 8.7495 0.5304 0.5480 0.5492 0.5503 8.9193 0.5457 8.9357 0.5530 0.5365 0.5553 8.9025 0.5396 8.9206 0.5500 8.9288 0.5484 8.9473 0.5353 0.5548 8.9165 0.5471 0.5457 8.9193 0.5493 0.5430 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6780 -0.4266 -0.4149 -0.4154 -0.7495 0.4696 0.4520 0.4508 0.4497 -0.9193 0.4543 -0.9357 0.4470 0.4635 0.4447 -0.9025 0.4604 -0.9206 0.4500 -0.9288 0.4516 -0.9473 0.4647 0.4452 -0.9165 0.4529 0.4543 -0.9193 0.4507 0.4570 3.6906 0.9855 0.9854 0.9814 1.8839 0.7579 0.7967 0.8193 0.8280 1.6558 0.8227 1.6032 0.8270 0.7980 0.8229 1.6333 0.7723 1.6165 0.8255 1.6096 0.8017 1.5957 0.8056 0.8276 1.6254 0.8246 0.7866 1.6221 0.8253 0.7919 3.6906 0.9855 0.9854 0.9814 1.8839 0.7579 0.7967 0.8193 0.8280 1.6558 0.8227 1.6032 0.8270 0.7980 0.8229 1.6333 0.7723 1.6165 0.8255 1.6096 0.8017 1.5957 0.8056 0.8276 1.6254 0.8246 0.7866 1.6221 0.8253 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8228 0.8716 0.9069 0.9822 0.7476 0.1164 0.7545 0.1236 0.6936 0.1624 0.6665 0.6615 0.7073 0.1089 0.1599 0.6819 0.7128 0.1452 0.7746 0.1385 0.6742 0.1525 0.7454 0.1534 0.6842 0.6893 0.1651 0.6589 0.7670 0.6719 0.7508 0 1 0 2 0 3 0 4 4 5 4 22 6 17 7 9 7 15 8 11 8 19 9 10 9 13 9 14 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.012802922 -1010.056893679908 2.97846 -4.87500 -1.89654 12.70776 -11.79867 0.90908 -5.67444 6.63609 0.96165 2.31259 5.87813