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:.5099,-1.9263,.0549;.527,-1.2449,-1.1704;-.6462,-2.6794,.1576;1.6484,-2.7059,.1496;.5219,-.9618,1.211;-.3703,-.4984,1.4757;1.2398,-.2318,1.2147;-.0468,2.8419,.5729;-1.173,1.3954,-1.8345;2.1143,1.0151,1.2441;2.7555,1.0315,1.9651;-1.5534,.2741,1.8716;-1.9334,-.0699,2.6879;1.4403,1.7224,1.4376;-2.2388,.1306,1.1556;.0934,2.7114,1.5323;-.5635,2.0411,1.7734;-1.6445,.5901,-2.1308;-.9828,-.1046,-2.047;-3.2276,-.1553,-.0855;-3.2432,-1.116,-.1445;-2.6851,.131,-.8594;2.2791,1.4906,-1.5132;2.0079,.6382,-1.8687;2.4079,1.3168,-.5636;-.1269,2.7157,-1.2345;.7629,2.3246,-1.4067;-.1553,3.5338,-1.7414; 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 950.8395747525 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 1.999e-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 0.013 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:.5099,-1.9263,.0549;.527,-1.2449,-1.1704;-.6462,-2.6794,.1576;1.6484,-2.7059,.1496;.5219,-.9618,1.211;-.3703,-.4984,1.4757;1.2398,-.2318,1.2147;-.0468,2.8419,.5729;-1.173,1.3954,-1.8345;2.1143,1.0151,1.2441;2.7555,1.0315,1.9651;-1.5534,.2741,1.8716;-1.9334,-.0699,2.6879;1.4403,1.7224,1.4376;-2.2388,.1306,1.1556;.0934,2.7114,1.5323;-.5635,2.0411,1.7734;-1.6445,.5901,-2.1308;-.9828,-.1046,-2.047;-3.2276,-.1553,-.0855;-3.2432,-1.116,-.1445;-2.6851,.131,-.8594;2.2791,1.4906,-1.5132;2.0079,.6382,-1.8687;2.4079,1.3168,-.5636;-.1269,2.7157,-1.2345;.7629,2.3246,-1.4067;-.1553,3.5338,-1.7414; 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 1968 GEPOL Volume 1262.3271 GEPOL Surface-area 920.2314 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31918530 950.83957475 -1885.15876005 -3188.77483340 1303.61607335 -0.07510546 -1862.83275587 928.51357058 2.00625259 56.000028180239 56.000028180239 112.000056360478 -59.251479063056 -5.085408842442 -64.336887905498 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 -681.8228 -681.6742 -681.6068 -531.2677 -530.7833 -530.7014 -530.4439 -530.2944 -530.2299 -530.1363 -530.1095 -192.3314 -35.7706 -34.4636 -34.4136 -31.5752 -30.7649 -30.6644 -30.4214 -30.2226 -30.1535 -29.8258 -29.7663 -17.8673 -17.3720 -16.5924 -16.4570 -16.2625 -16.2251 -15.9872 -15.9571 -15.8426 -15.8201 -15.3590 -15.0986 -13.8301 -13.2059 -13.1474 -13.0325 -12.8368 -12.7072 -12.5006 -12.2962 -12.2431 -12.1481 -11.9235 -11.6646 -11.5701 -11.2485 -10.6894 -10.5266 -10.2940 -10.1742 -10.1282 -10.0752 -9.9656 2.7187 3.7925 4.1262 4.5513 5.0405 5.9132 6.1787 6.4021 6.9844 7.5410 7.6372 7.8656 8.3440 8.6722 8.8626 9.0936 9.2586 9.6883 10.0656 10.7178 11.2722 12.9340 13.9843 14.9154 21.7906 22.3638 22.9318 22.9794 23.1692 23.8174 24.1310 24.4742 24.7946 24.9050 24.9966 25.4058 25.7689 25.9915 26.8160 26.8857 27.4615 27.7486 27.9594 28.2314 28.6344 29.0765 29.3821 29.7680 30.1471 30.5982 30.7469 30.9934 31.4667 31.8577 31.9355 32.0083 32.1963 32.4460 32.5515 32.7639 32.9109 33.3096 33.6778 33.8456 34.1436 34.5332 34.6897 35.0640 35.5258 35.6594 36.4010 36.5251 36.7515 37.2949 37.5075 38.3907 38.7492 39.2800 41.0508 41.7610 42.5921 44.9032 45.9784 46.0323 46.8284 47.4985 47.7104 47.8050 48.0001 48.0786 48.0923 48.1486 48.2043 48.2878 48.3968 48.4912 48.5931 48.6028 48.6520 48.7636 48.8465 49.0220 49.1004 49.1446 49.2908 49.5910 50.1555 51.1844 51.5980 52.1273 52.3996 52.6638 52.8661 53.7357 53.7657 54.1370 54.3847 55.2021 56.5335 60.1112 66.4019 67.0694 67.2001 67.7202 68.3117 68.9133 69.2194 69.5757 69.7188 69.9126 70.2701 73.1099 73.9545 74.1827 74.2527 74.4811 75.3171 75.7817 76.6043 80.2798 81.9767 88.0612 88.7264 89.1720 270.2570 687.1435 688.9452 692.8955 693.6099 694.1032 695.9586 696.2717 698.3628 890.4480 891.0567 899.1636 -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 0.712654 -0.401915 -0.392089 -0.387469 -0.815934 0.531411 0.528516 0.460780 0.461771 -0.893975 0.485199 -0.899814 0.481304 0.479215 0.485689 -0.923231 0.457246 -0.922873 0.457377 -0.911202 0.463236 0.467596 -0.901706 0.460622 0.468306 -0.892813 0.469753 0.472345 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 4.2873 9.4019 9.3921 9.3875 8.8159 0.4686 0.4715 0.5392 0.5382 8.8940 0.5148 8.8998 0.5187 0.5208 0.5143 8.9232 0.5428 8.9229 0.5426 8.9112 0.5368 0.5324 8.9017 0.5394 0.5317 8.8928 0.5302 0.5277 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 0.7127 -0.4019 -0.3921 -0.3875 -0.8159 0.5314 0.5285 0.4608 0.4618 -0.8940 0.4852 -0.8998 0.4813 0.4792 0.4857 -0.9232 0.4572 -0.9229 0.4574 -0.9112 0.4632 0.4676 -0.9017 0.4606 0.4683 -0.8928 0.4698 0.4723 3.6503 1.0091 1.0064 1.0118 1.8201 0.7375 0.7429 0.8095 0.8108 1.7173 0.7514 1.7024 0.7541 0.7956 0.7904 1.6308 0.8029 1.6261 0.7965 1.6443 0.7716 0.8079 1.6504 0.7811 0.7972 1.7001 0.8033 0.7620 3.6503 1.0091 1.0064 1.0118 1.8201 0.7375 0.7429 0.8095 0.8108 1.7173 0.7514 1.7024 0.7541 0.7956 0.7904 1.6308 0.8029 1.6261 0.7965 1.6443 0.7716 0.8079 1.6504 0.7811 0.7972 1.7001 0.8033 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8945 0.9671 0.9819 0.7504 0.4947 0.5214 0.2327 0.2139 0.6812 0.1296 0.6760 0.1357 0.7474 0.6043 0.1063 0.7512 0.5904 0.1870 0.1963 0.7215 0.7380 0.1675 0.7677 0.6416 0.7607 0.6911 0.1641 0.6353 0.7605 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 25 8 17 8 25 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 17 18 17 21 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.012019055 -934.231488904359 -4.81775 4.91204 0.09429 22.34302 -20.19719 2.14583 2.45730 -0.81490 1.64240 2.70388 6.87271 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:.5104,-1.9249,.0521;.5276,-1.2451,-1.1747;-.6472,-2.6758,.1549;1.6472,-2.708,.1492;.5228,-.9606,1.2078;-.3698,-.4983,1.4731;1.2408,-.231,1.2135;-.047,2.8413,.5715;-1.1752,1.3965,-1.8375;2.1164,1.0164,1.2458;2.7536,1.0327,1.969;-1.5524,.2738,1.8722;-1.9299,-.0712,2.6894;1.4393,1.7219,1.4379;-2.2398,.1287,1.1581;.0926,2.7128,1.5315;-.5647,2.0428,1.7738;-1.6468,.5901,-2.1316;-.9831,-.1038,-2.0493;-3.2288,-.156,-.083;-3.2428,-1.1172,-.1427;-2.6867,.1321,-.8577;2.2799,1.4878,-1.5138;2.0059,.6325,-1.8607;2.4101,1.3233,-.5624;-.1271,2.7139,-1.2364;.7646,2.3242,-1.4017;-.1526,3.5312,-1.7445; 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 950.7105629759 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 1.999e-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 0.012 sec Total time needed 0.029 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:.5104,-1.9249,.0521;.5276,-1.2451,-1.1747;-.6472,-2.6758,.1549;1.6472,-2.708,.1492;.5228,-.9606,1.2078;-.3698,-.4983,1.4731;1.2408,-.231,1.2135;-.047,2.8413,.5715;-1.1752,1.3965,-1.8375;2.1164,1.0164,1.2458;2.7536,1.0327,1.969;-1.5524,.2738,1.8722;-1.9299,-.0712,2.6894;1.4393,1.7219,1.4379;-2.2398,.1287,1.1581;.0926,2.7128,1.5315;-.5647,2.0428,1.7738;-1.6468,.5901,-2.1316;-.9831,-.1038,-2.0493;-3.2288,-.156,-.083;-3.2428,-1.1172,-.1427;-2.6867,.1321,-.8577;2.2799,1.4878,-1.5138;2.0059,.6325,-1.8607;2.4101,1.3233,-.5624;-.1271,2.7139,-1.2364;.7646,2.3242,-1.4017;-.1526,3.5312,-1.7445; 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 1969 GEPOL Volume 1262.5248 GEPOL Surface-area 920.2909 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31923387 950.71056298 -1885.02979684 -3188.50684729 1303.47705044 -0.07518709 -1862.82223756 928.50300370 2.00626409 56.000028577835 56.000028577835 112.000057155670 -59.250023181563 -5.085243293271 -64.335266474834 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 -681.8334 -681.6706 -681.6060 -531.2749 -530.7849 -530.7025 -530.4442 -530.2980 -530.2302 -530.1403 -530.1122 -192.3355 -35.7677 -34.4610 -34.4129 -31.5792 -30.7644 -30.6615 -30.4228 -30.2165 -30.1510 -29.8233 -29.7620 -17.8714 -17.3767 -16.5947 -16.4523 -16.2633 -16.2230 -15.9803 -15.9516 -15.8385 -15.8147 -15.3588 -15.0944 -13.8282 -13.2059 -13.1488 -13.0327 -12.8360 -12.7080 -12.4992 -12.2962 -12.2445 -12.1485 -11.9217 -11.6659 -11.5715 -11.2531 -10.6906 -10.5272 -10.2926 -10.1750 -10.1272 -10.0759 -9.9640 2.7158 3.7910 4.1253 4.5495 5.0394 5.9093 6.1747 6.4032 6.9829 7.5303 7.6327 7.8705 8.3365 8.6635 8.8576 9.0877 9.2495 9.6788 10.0551 10.7117 11.2765 12.9340 13.9716 14.9051 21.7909 22.3680 22.9386 22.9804 23.1720 23.8105 24.1319 24.4728 24.7951 24.9074 24.9964 25.4043 25.7661 25.9890 26.8161 26.8850 27.4680 27.7528 27.9600 28.2306 28.6247 29.0780 29.3851 29.7733 30.1600 30.5929 30.7348 30.9911 31.4552 31.8487 31.9307 32.0077 32.2035 32.4352 32.5491 32.7724 32.9093 33.3093 33.6770 33.8430 34.1502 34.5338 34.6695 35.0598 35.5223 35.6567 36.4051 36.5150 36.7497 37.2923 37.5124 38.4056 38.7686 39.3019 41.0536 41.7648 42.5926 44.8821 45.9880 46.0109 46.8301 47.4973 47.7061 47.8085 47.9954 48.0783 48.0931 48.1508 48.2045 48.2849 48.3967 48.4923 48.5935 48.6071 48.6547 48.7624 48.8422 49.0226 49.0849 49.1445 49.2885 49.5883 50.1531 51.1807 51.5936 52.1300 52.3977 52.6647 52.8602 53.7278 53.7649 54.1341 54.3834 55.1818 56.5156 60.1213 66.3668 67.0445 67.1816 67.6928 68.2924 68.9005 69.2141 69.5667 69.7127 69.9303 70.2625 73.1280 73.9232 74.1849 74.2319 74.4498 75.2773 75.7540 76.5785 80.2620 81.9711 88.0470 88.7297 89.1451 270.2459 687.1368 688.9323 692.8782 693.6081 694.0996 695.9477 696.2612 698.3533 890.4288 891.0449 899.1467 -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 0.713442 -0.402227 -0.392135 -0.388061 -0.815601 0.531477 0.528499 0.460757 0.461812 -0.894008 0.485097 -0.899773 0.481259 0.479097 0.485631 -0.923070 0.457258 -0.922821 0.457334 -0.911075 0.463220 0.467517 -0.901702 0.460588 0.468230 -0.892752 0.469643 0.472363 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 4.2866 9.4022 9.3921 9.3881 8.8156 0.4685 0.4715 0.5392 0.5382 8.8940 0.5149 8.8998 0.5187 0.5209 0.5144 8.9231 0.5427 8.9228 0.5427 8.9111 0.5368 0.5325 8.9017 0.5394 0.5318 8.8928 0.5304 0.5276 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 0.7134 -0.4022 -0.3921 -0.3881 -0.8156 0.5315 0.5285 0.4608 0.4618 -0.8940 0.4851 -0.8998 0.4813 0.4791 0.4856 -0.9231 0.4573 -0.9228 0.4573 -0.9111 0.4632 0.4675 -0.9017 0.4606 0.4682 -0.8928 0.4696 0.4724 3.6493 1.0089 1.0061 1.0111 1.8205 0.7375 0.7430 0.8095 0.8107 1.7173 0.7515 1.7025 0.7542 0.7958 0.7904 1.6311 0.8029 1.6262 0.7965 1.6445 0.7716 0.8080 1.6505 0.7814 0.7972 1.7002 0.8034 0.7620 3.6493 1.0089 1.0061 1.0111 1.8205 0.7375 0.7430 0.8095 0.8107 1.7173 0.7515 1.7025 0.7542 0.7958 0.7904 1.6311 0.8029 1.6262 0.7965 1.6445 0.7716 0.8080 1.6505 0.7814 0.7972 1.7002 0.8034 0.7620 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8938 0.9669 0.9812 0.7510 0.4945 0.5214 0.2329 0.2139 0.6813 0.1296 0.6760 0.1356 0.7475 0.6043 0.1061 0.7512 0.5904 0.1871 0.1964 0.7216 0.7381 0.1675 0.7676 0.6416 0.7604 0.6913 0.1641 0.6354 0.7606 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 25 8 17 8 25 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 17 18 17 21 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.012018448 -934.231539636427 -4.81499 4.91072 0.09573 22.33937 -20.18885 2.15052 2.48910 -0.83075 1.65834 2.71735 6.90696 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:.5111,-1.9221,.0467;.53,-1.2439,-1.1819;-.6482,-2.6706,.1482;1.6462,-2.7095,.1465;.5247,-.9581,1.2012;-.3684,-.4984,1.4693;1.2425,-.2288,1.2103;-.0469,2.8427,.5704;-1.1795,1.3979,-1.8377;2.1186,1.0202,1.2515;2.7505,1.0361,1.9783;-1.55,.2729,1.8736;-1.926,-.075,2.6904;1.4396,1.7256,1.4398;-2.2395,.1301,1.1604;.0914,2.7149,1.5309;-.5665,2.0448,1.7727;-1.6524,.5922,-2.1329;-.9877,-.1019,-2.0531;-3.2296,-.1566,-.0789;-3.2446,-1.1183,-.1367;-2.6885,.1295,-.8563;2.2816,1.4842,-1.5087;2.0057,.6274,-1.8509;2.4151,1.3234,-.5573;-.126,2.7111,-1.2371;.7615,2.314,-1.4058;-.1471,3.5262,-1.749; 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 950.6150852585 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 1.999e-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 0.022 sec Total time needed 0.037 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:.5111,-1.9221,.0467;.53,-1.2439,-1.1819;-.6482,-2.6706,.1482;1.6462,-2.7095,.1465;.5247,-.9581,1.2012;-.3684,-.4984,1.4693;1.2425,-.2288,1.2103;-.0469,2.8427,.5704;-1.1795,1.3979,-1.8377;2.1186,1.0202,1.2515;2.7505,1.0361,1.9783;-1.55,.2729,1.8736;-1.926,-.075,2.6904;1.4396,1.7256,1.4398;-2.2395,.1301,1.1604;.0914,2.7149,1.5309;-.5665,2.0448,1.7727;-1.6524,.5922,-2.1329;-.9877,-.1019,-2.0531;-3.2296,-.1566,-.0789;-3.2446,-1.1183,-.1367;-2.6885,.1295,-.8563;2.2816,1.4842,-1.5087;2.0057,.6274,-1.8509;2.4151,1.3234,-.5573;-.126,2.7111,-1.2371;.7615,2.314,-1.4058;-.1471,3.5262,-1.749; 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 1970 GEPOL Volume 1262.5894 GEPOL Surface-area 920.0777 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -934.31920367 950.61508526 -1884.93428893 -3188.31033161 1303.37604268 -0.07518263 -1862.81324252 928.49403885 2.00627378 56.000028567271 56.000028567271 112.000057134542 -59.248867784509 -5.085098932098 -64.333966716607 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 -681.8335 -681.6703 -681.6023 -531.2831 -530.7795 -530.7030 -530.4457 -530.2985 -530.2356 -530.1419 -530.1167 -192.3407 -35.7613 -34.4570 -34.4069 -31.5848 -30.7620 -30.6603 -30.4241 -30.2124 -30.1494 -29.8214 -29.7598 -17.8786 -17.3845 -16.5933 -16.4478 -16.2592 -16.2196 -15.9752 -15.9486 -15.8357 -15.8084 -15.3561 -15.0885 -13.8252 -13.2048 -13.1493 -13.0297 -12.8361 -12.7059 -12.4987 -12.2961 -12.2457 -12.1498 -11.9188 -11.6674 -11.5711 -11.2550 -10.6909 -10.5283 -10.2939 -10.1739 -10.1259 -10.0746 -9.9654 2.7136 3.7898 4.1237 4.5490 5.0387 5.8990 6.1725 6.4048 6.9799 7.5237 7.6310 7.8745 8.3291 8.6571 8.8491 9.0811 9.2458 9.6687 10.0418 10.7062 11.2880 12.9319 13.9588 14.8927 21.7881 22.3754 22.9353 22.9746 23.1645 23.8078 24.1330 24.4718 24.7997 24.9096 24.9945 25.4057 25.7656 25.9887 26.8148 26.8898 27.4729 27.7556 27.9615 28.2292 28.6247 29.0784 29.3827 29.7813 30.1388 30.5849 30.7349 30.9789 31.4492 31.8418 31.9323 32.0030 32.2150 32.4317 32.5441 32.7832 32.9098 33.3012 33.6777 33.8363 34.1525 34.5360 34.6568 35.0575 35.5183 35.6555 36.4066 36.5023 36.7569 37.2914 37.5154 38.4155 38.7924 39.3366 41.0545 41.7667 42.5831 44.8617 45.9792 46.0015 46.8253 47.5043 47.6966 47.8124 47.9914 48.0753 48.0909 48.1506 48.2052 48.2815 48.3961 48.4907 48.5963 48.6096 48.6591 48.7624 48.8407 49.0145 49.0731 49.1392 49.2893 49.5824 50.1475 51.1789 51.5762 52.1309 52.3998 52.6547 52.8508 53.7273 53.7639 54.1323 54.3787 55.1679 56.5054 60.1445 66.3266 67.0229 67.1676 67.6709 68.2724 68.8897 69.2036 69.5383 69.7082 69.9374 70.2485 73.1025 73.9205 74.1591 74.2040 74.4579 75.2492 75.7305 76.5514 80.2518 81.9695 88.0248 88.7221 89.1191 270.2328 687.1342 688.9192 692.8640 693.5973 694.0873 695.9437 696.2440 698.3376 890.4098 891.0287 899.1270 -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 0.714280 -0.402717 -0.392210 -0.388952 -0.814964 0.531594 0.528540 0.460847 0.461830 -0.894124 0.484967 -0.899709 0.481236 0.478935 0.485605 -0.923009 0.457218 -0.922559 0.457265 -0.911005 0.463245 0.467466 -0.901745 0.460586 0.468121 -0.892690 0.469565 0.472384 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 4.2857 9.4027 9.3922 9.3890 8.8150 0.4684 0.4715 0.5392 0.5382 8.8941 0.5150 8.8997 0.5188 0.5211 0.5144 8.9230 0.5428 8.9226 0.5427 8.9110 0.5368 0.5325 8.9017 0.5394 0.5319 8.8927 0.5304 0.5276 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 0.7143 -0.4027 -0.3922 -0.3890 -0.8150 0.5316 0.5285 0.4608 0.4618 -0.8941 0.4850 -0.8997 0.4812 0.4789 0.4856 -0.9230 0.4572 -0.9226 0.4573 -0.9110 0.4632 0.4675 -0.9017 0.4606 0.4681 -0.8927 0.4696 0.4724 3.6483 1.0084 1.0060 1.0101 1.8212 0.7374 0.7431 0.8094 0.8107 1.7171 0.7516 1.7027 0.7542 0.7959 0.7903 1.6312 0.8029 1.6265 0.7964 1.6446 0.7716 0.8079 1.6505 0.7816 0.7973 1.7002 0.8036 0.7619 3.6483 1.0084 1.0060 1.0101 1.8212 0.7374 0.7431 0.8094 0.8107 1.7171 0.7516 1.7027 0.7542 0.7959 0.7903 1.6312 0.8029 1.6265 0.7964 1.6446 0.7716 0.8079 1.6505 0.7816 0.7973 1.7002 0.8036 0.7619 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8929 0.9667 0.9801 0.7521 0.4941 0.5216 0.2332 0.2138 0.6812 0.1295 0.6760 0.1356 0.7476 0.6044 0.1060 0.7512 0.5903 0.1872 0.1964 0.7216 0.7384 0.1674 0.7676 0.6416 0.7599 0.6916 0.1642 0.6355 0.7606 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 25 8 17 8 25 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 17 18 17 21 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.012018634 -934.231525208854 -4.82050 4.90985 0.08934 22.31453 -20.17438 2.14015 2.53627 -0.87250 1.66377 2.71225 6.89400 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:.5117,-1.9197,.0422;.5322,-1.2421,-1.187;-.6486,-2.667,.1426;1.646,-2.7087,.1429;.5261,-.9555,1.1957;-.3672,-.4976,1.4665;1.2437,-.2264,1.2071;-.0481,2.8424,.5684;-1.1824,1.3975,-1.8394;2.1193,1.024,1.2559;2.7488,1.0388,1.9851;-1.5484,.2722,1.8739;-1.9222,-.0767,2.6913;1.4392,1.7284,1.4436;-2.2392,.1285,1.1621;.0904,2.7165,1.5291;-.5667,2.0462,1.7722;-1.6573,.5923,-2.133;-.9925,-.1018,-2.0554;-3.2306,-.1567,-.0757;-3.245,-1.1183,-.1344;-2.6904,.1305,-.8532;2.2826,1.4789,-1.5053;2.0044,.6208,-1.8426;2.4177,1.3221,-.5536;-.1253,2.7071,-1.2396;.7641,2.3124,-1.4035;-.1449,3.522,-1.7519; 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 950.6979998257 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.998e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 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:.5117,-1.9197,.0422;.5322,-1.2421,-1.187;-.6486,-2.667,.1426;1.646,-2.7087,.1429;.5261,-.9555,1.1957;-.3672,-.4976,1.4665;1.2437,-.2264,1.2071;-.0481,2.8424,.5684;-1.1824,1.3975,-1.8394;2.1193,1.024,1.2559;2.7488,1.0388,1.9851;-1.5484,.2722,1.8739;-1.9222,-.0767,2.6913;1.4392,1.7284,1.4436;-2.2392,.1285,1.1621;.0904,2.7165,1.5291;-.5667,2.0462,1.7722;-1.6573,.5923,-2.133;-.9925,-.1018,-2.0554;-3.2306,-.1567,-.0757;-3.245,-1.1183,-.1344;-2.6904,.1305,-.8532;2.2826,1.4789,-1.5053;2.0044,.6208,-1.8426;2.4177,1.3221,-.5536;-.1253,2.7071,-1.2396;.7641,2.3124,-1.4035;-.1449,3.522,-1.7519; 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 1970 GEPOL Volume 1262.4354 GEPOL Surface-area 919.7246 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31923021 950.69799983 -1885.01723004 -3188.47469156 1303.45746152 -0.07513706 -1862.81433647 928.49510626 2.00627265 56.000027658293 56.000027658293 112.000055316586 -59.248815706609 -5.085092718788 -64.333908425397 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 -681.8352 -681.6725 -681.5992 -531.2896 -530.7737 -530.7025 -530.4457 -530.3006 -530.2411 -530.1460 -530.1189 -192.3425 -35.7595 -34.4569 -34.4037 -31.5886 -30.7607 -30.6622 -30.4243 -30.2137 -30.1514 -29.8231 -29.7617 -17.8846 -17.3894 -16.5904 -16.4471 -16.2587 -16.2164 -15.9763 -15.9501 -15.8351 -15.8092 -15.3555 -15.0873 -13.8245 -13.2061 -13.1507 -13.0296 -12.8347 -12.7064 -12.5011 -12.2976 -12.2461 -12.1516 -11.9185 -11.6681 -11.5709 -11.2550 -10.6908 -10.5280 -10.2937 -10.1749 -10.1278 -10.0760 -9.9670 2.7141 3.7906 4.1236 4.5487 5.0388 5.8968 6.1705 6.4060 6.9786 7.5223 7.6301 7.8807 8.3293 8.6526 8.8486 9.0800 9.2454 9.6672 10.0411 10.7088 11.2970 12.9311 13.9598 14.8891 21.7852 22.3774 22.9347 22.9740 23.1619 23.8033 24.1326 24.4661 24.7995 24.9065 24.9934 25.4038 25.7624 25.9882 26.8165 26.8970 27.4802 27.7588 27.9614 28.2279 28.6167 29.0775 29.3801 29.7851 30.1437 30.5778 30.7340 30.9812 31.4456 31.8373 31.9341 32.0011 32.2192 32.4292 32.5405 32.7834 32.9099 33.3033 33.6753 33.8311 34.1554 34.5368 34.6512 35.0572 35.5171 35.6567 36.4082 36.4999 36.7580 37.2946 37.5119 38.4371 38.8121 39.3650 41.0628 41.7698 42.5818 44.8571 45.9737 46.0018 46.8314 47.5110 47.6876 47.8140 47.9892 48.0732 48.0888 48.1491 48.2060 48.2778 48.3959 48.4908 48.5949 48.6095 48.6597 48.7599 48.8380 49.0133 49.0705 49.1372 49.2903 49.5798 50.1422 51.1761 51.5682 52.1292 52.4042 52.6574 52.8491 53.7283 53.7592 54.1308 54.3754 55.1681 56.5033 60.1601 66.3125 67.0067 67.1563 67.6634 68.2627 68.8888 69.2005 69.5293 69.7095 69.9413 70.2408 73.1010 73.9140 74.1698 74.2122 74.4394 75.2476 75.7322 76.5567 80.2579 81.9739 88.0200 88.7138 89.1164 270.2318 687.1371 688.9158 692.8587 693.5936 694.0817 695.9397 696.2450 698.3287 890.4029 891.0237 899.1225 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 0.714524 -0.402898 -0.392210 -0.389222 -0.814651 0.531635 0.528533 0.460858 0.461883 -0.894207 0.484943 -0.899742 0.481221 0.478868 0.485651 -0.922923 0.457231 -0.922562 0.457245 -0.911016 0.463282 0.467476 -0.901814 0.460530 0.468058 -0.892600 0.469532 0.472374 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 4.2855 9.4029 9.3922 9.3892 8.8147 0.4684 0.4715 0.5391 0.5381 8.8942 0.5151 8.8997 0.5188 0.5211 0.5143 8.9229 0.5428 8.9226 0.5428 8.9110 0.5367 0.5325 8.9018 0.5395 0.5319 8.8926 0.5305 0.5276 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 0.7145 -0.4029 -0.3922 -0.3892 -0.8147 0.5316 0.5285 0.4609 0.4619 -0.8942 0.4849 -0.8997 0.4812 0.4789 0.4857 -0.9229 0.4572 -0.9226 0.4572 -0.9110 0.4633 0.4675 -0.9018 0.4605 0.4681 -0.8926 0.4695 0.4724 3.6480 1.0082 1.0060 1.0097 1.8215 0.7374 0.7432 0.8094 0.8106 1.7169 0.7516 1.7026 0.7542 0.7960 0.7903 1.6313 0.8028 1.6265 0.7963 1.6446 0.7716 0.8079 1.6504 0.7819 0.7974 1.7004 0.8036 0.7619 3.6480 1.0082 1.0060 1.0097 1.8215 0.7374 0.7432 0.8094 0.8106 1.7169 0.7516 1.7026 0.7542 0.7960 0.7903 1.6313 0.8028 1.6265 0.7963 1.6446 0.7716 0.8079 1.6504 0.7819 0.7974 1.7004 0.8036 0.7619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8923 0.9667 0.9798 0.7525 0.4939 0.5217 0.2334 0.2137 0.6813 0.1294 0.6759 0.1357 0.7476 0.6045 0.1059 0.7512 0.5902 0.1872 0.1964 0.7217 0.7386 0.1674 0.7675 0.6417 0.7596 0.6918 0.1641 0.6356 0.7606 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 25 8 17 8 25 9 10 9 13 9 24 11 12 11 14 13 15 14 19 15 16 17 18 17 21 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.012021698 -934.231537169358 -4.82398 4.91337 0.08939 22.29499 -20.15724 2.13774 2.58451 -0.90448 1.68003 2.72038 6.91464 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:.5117,-1.9197,.0422;.5322,-1.2421,-1.187;-.6486,-2.667,.1426;1.646,-2.7087,.1429;.5261,-.9555,1.1957;-.3672,-.4976,1.4665;1.2437,-.2264,1.2071;-.0481,2.8424,.5684;-1.1824,1.3975,-1.8394;2.1193,1.024,1.2559;2.7488,1.0388,1.9851;-1.5484,.2722,1.8739;-1.9222,-.0767,2.6913;1.4392,1.7284,1.4436;-2.2392,.1285,1.1621;.0904,2.7165,1.5291;-.5667,2.0462,1.7722;-1.6573,.5923,-2.133;-.9925,-.1018,-2.0554;-3.2306,-.1567,-.0757;-3.245,-1.1183,-.1344;-2.6904,.1305,-.8532;2.2826,1.4789,-1.5053;2.0044,.6208,-1.8426;2.4177,1.3221,-.5536;-.1253,2.7071,-1.2396;.7641,2.3124,-1.4035;-.1449,3.522,-1.7519; 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 950.6979998257 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.998e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 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:.5117,-1.9197,.0422;.5322,-1.2421,-1.187;-.6486,-2.667,.1426;1.646,-2.7087,.1429;.5261,-.9555,1.1957;-.3672,-.4976,1.4665;1.2437,-.2264,1.2071;-.0481,2.8424,.5684;-1.1824,1.3975,-1.8394;2.1193,1.024,1.2559;2.7488,1.0388,1.9851;-1.5484,.2722,1.8739;-1.9222,-.0767,2.6913;1.4392,1.7284,1.4436;-2.2392,.1285,1.1621;.0904,2.7165,1.5291;-.5667,2.0462,1.7722;-1.6573,.5923,-2.133;-.9925,-.1018,-2.0554;-3.2306,-.1567,-.0757;-3.245,-1.1183,-.1344;-2.6904,.1305,-.8532;2.2826,1.4789,-1.5053;2.0044,.6208,-1.8426;2.4177,1.3221,-.5536;-.1253,2.7071,-1.2396;.7641,2.3124,-1.4035;-.1449,3.522,-1.7519; 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 1970 GEPOL Volume 1262.4354 GEPOL Surface-area 919.7246 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31918428 950.69799983 -1885.01718410 -3188.47396531 1303.45678121 -0.07513963 -1862.81357094 928.49438667 2.00627338 56.000027597278 56.000027597278 112.000055194556 -59.248930568453 -5.085093623901 -64.334024192354 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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68.8890 69.2004 69.5292 69.7095 69.9408 70.2406 73.1020 73.9145 74.1703 74.2125 74.4395 75.2479 75.7330 76.5568 80.2591 81.9747 88.0198 88.7133 89.1163 270.2311 687.1383 688.9179 692.8610 693.5939 694.0840 695.9404 696.2469 698.3331 890.4039 891.0220 899.1224 -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 0.714555 -0.402963 -0.392210 -0.389298 -0.814517 0.531654 0.528535 0.460821 0.461903 -0.894266 0.484935 -0.899767 0.481231 0.478891 0.485646 -0.922877 0.457220 -0.922509 0.457211 -0.910971 0.463275 0.467449 -0.901831 0.460506 0.468075 -0.892602 0.469540 0.472361 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 4.2854 9.4030 9.3922 9.3893 8.8145 0.4683 0.4715 0.5392 0.5381 8.8943 0.5151 8.8998 0.5188 0.5211 0.5144 8.9229 0.5428 8.9225 0.5428 8.9110 0.5367 0.5326 8.9018 0.5395 0.5319 8.8926 0.5305 0.5276 5.0000 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