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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0537,-2.0677,-.8667;.7909,-2.3632,-1.9971;-1.1396,-1.4221,-1.2327;-.2398,-3.1988,-.1262;.898,-1.1651,.0003;.5844,-1.0872,.9741;1.0411,-.1918,-.371;-.7108,1.83,2.508;2.2112,-.166,-3.2988;1.7157,3.561,1.1773;1.2201,1.1561,-.8305;1.7151,1.096,-1.6877;.0644,-.9396,2.3782;.1416,.0179,2.664;.3143,1.5263,-1.0202;.5593,-1.4648,3.0168;2.5466,.7346,-3.1299;3.4804,.6039,-2.9136;.1109,1.6081,2.9845;.8273,2.0019,2.4361;2.03,2.668,1.3509;1.8197,2.1734,.5334;-1.2299,2.0963,-1.2054;-1.6807,1.4036,-1.7049;-1.6163,2.0479,-.3001;-2.1815,1.8542,1.3523;-2.9772,2.3479,1.5773;-2.4285,.8992,1.3945;-2.6358,-.8237,1.4463;-1.7874,-1.0331,1.8796;-2.4881,-1.0613,.5199; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1074.8605091512 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 1.950e-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 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0537,-2.0677,-.8667;.7909,-2.3632,-1.9971;-1.1396,-1.4221,-1.2327;-.2398,-3.1988,-.1262;.898,-1.1651,.0003;.5844,-1.0872,.9741;1.0411,-.1918,-.371;-.7108,1.83,2.508;2.2112,-.166,-3.2988;1.7157,3.561,1.1773;1.2201,1.1561,-.8305;1.7151,1.096,-1.6877;.0644,-.9396,2.3782;.1416,.0179,2.664;.3143,1.5263,-1.0202;.5593,-1.4648,3.0168;2.5466,.7346,-3.1299;3.4804,.6039,-2.9136;.1109,1.6081,2.9845;.8273,2.0019,2.4361;2.03,2.668,1.3509;1.8197,2.1734,.5334;-1.2299,2.0963,-1.2054;-1.6807,1.4036,-1.7049;-1.6163,2.0479,-.3001;-2.1815,1.8542,1.3523;-2.9772,2.3479,1.5773;-2.4285,.8992,1.3945;-2.6358,-.8237,1.4463;-1.7874,-1.0331,1.8796;-2.4881,-1.0613,.5199; 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 2203 GEPOL Volume 1378.6660 GEPOL Surface-area 1028.0895 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60598220 1074.86050915 -2085.46649135 -3542.08059913 1456.61410778 -0.08315420 -2014.86160024 1004.25561804 2.00632345 61.000152854061 61.000152854061 122.000305708122 -64.255093737200 -5.531564046201 -69.786657783401 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6444 -681.6243 -681.5968 -531.0857 -530.6839 -530.6336 -530.5014 -530.4274 -530.3356 -530.2506 -530.1496 -529.9385 -192.2190 -35.6804 -34.4146 -34.3029 -31.3981 -30.6932 -30.6149 -30.4420 -30.2975 -30.1258 -30.0558 -29.7680 -29.6022 -17.6213 -17.2963 -16.5139 -16.4531 -16.2213 -16.1201 -16.0422 -15.9856 -15.9199 -15.8594 -15.7298 -15.2755 -15.0276 -13.7765 -13.3341 -13.0434 -12.9391 -12.8267 -12.6364 -12.5049 -12.4209 -12.2308 -12.1315 -12.1040 -11.8197 -11.6257 -11.5027 -11.1794 -10.5627 -10.4534 -10.2974 -10.2358 -10.1777 -10.1066 -9.9905 -9.9316 2.7396 3.5201 4.1930 4.2920 4.7260 5.2578 5.7220 6.1721 6.6199 6.7978 7.2339 7.6751 7.9471 8.0747 8.5506 8.8242 9.1810 9.3448 9.7510 9.8728 10.3821 10.7519 11.3564 13.1144 13.9443 15.0578 22.0143 22.1971 22.8681 23.1279 23.2045 23.3976 23.6960 24.0217 24.2706 24.5815 24.8817 25.0918 25.5075 25.6431 26.0188 26.3466 26.5283 26.9077 27.2628 27.5783 27.6605 28.4614 28.6850 28.7819 29.1516 29.5726 29.8883 30.0280 30.4575 30.9556 31.0470 31.1601 31.4097 31.5995 31.9268 32.1586 32.4380 32.6275 32.7598 32.9380 33.2858 33.4359 33.7084 33.8537 34.1683 34.2754 34.4811 34.9294 35.1874 35.4619 36.0935 36.1856 36.6824 36.8841 37.4308 37.7726 38.1653 38.6040 39.3136 40.9213 41.6722 41.9909 45.0884 45.8879 46.0259 47.1697 47.2765 47.5774 47.8140 47.8781 48.0286 48.0927 48.1575 48.2444 48.3144 48.3523 48.3558 48.4540 48.5336 48.6092 48.6307 48.6664 48.8113 48.8906 48.9345 49.0195 49.0414 49.1704 49.3130 49.4777 50.2558 50.9512 51.8549 52.1425 52.5673 52.6875 53.0794 53.4242 53.5755 54.2313 54.5339 54.9697 55.4030 56.9833 60.0969 64.6003 66.5470 66.7047 67.6373 67.9539 68.3993 69.2570 69.4853 69.8082 70.2821 70.3317 72.1307 72.9221 73.0017 74.1055 74.1537 74.3417 75.2059 75.4897 76.2252 77.1434 80.6578 82.5113 88.1233 88.9164 89.1131 270.1324 687.0387 688.3709 690.5589 692.8522 692.9014 694.9429 696.3220 697.2120 699.0042 890.5054 891.3517 899.4572 -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 28 29 30 B F F F O H 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 0.704347 -0.386723 -0.410550 -0.393964 -0.825275 0.527151 0.531704 0.454799 0.473708 0.460473 -0.939046 0.481289 -0.903075 0.481210 0.481446 0.481112 -0.865555 0.475658 -0.942360 0.456341 -0.907930 0.467952 -0.908034 0.462287 0.467874 -0.893232 0.472169 0.469839 -0.904798 0.466550 0.464633 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 B F F F O H 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 4.2957 9.3867 9.4106 9.3940 8.8253 0.4728 0.4683 0.5452 0.5263 0.5395 8.9390 0.5187 8.9031 0.5188 0.5186 0.5189 8.8656 0.5243 8.9424 0.5437 8.9079 0.5320 8.9080 0.5377 0.5321 8.8932 0.5278 0.5302 8.9048 0.5334 0.5354 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7043 -0.3867 -0.4106 -0.3940 -0.8253 0.5272 0.5317 0.4548 0.4737 0.4605 -0.9390 0.4813 -0.9031 0.4812 0.4814 0.4811 -0.8656 0.4757 -0.9424 0.4563 -0.9079 0.4680 -0.9080 0.4623 0.4679 -0.8932 0.4722 0.4698 -0.9048 0.4666 0.4646 3.6667 1.0150 0.9927 1.0051 1.8095 0.7430 0.7348 0.8131 0.7632 0.7725 1.6710 0.7938 1.6994 0.7955 0.7949 0.7548 1.6942 0.7582 1.6084 0.8198 1.6390 0.8004 1.6452 0.7735 0.8047 1.6974 0.7623 0.8031 1.6481 0.7973 0.7855 3.6667 1.0150 0.9927 1.0051 1.8095 0.7430 0.7348 0.8131 0.7632 0.7725 1.6710 0.7938 1.6994 0.7955 0.7949 0.7548 1.6942 0.7582 1.6084 0.8198 1.6390 0.8004 1.6452 0.7735 0.8047 1.6974 0.7623 0.8031 1.6481 0.7973 0.7855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9766 0.9066 0.9692 0.7515 0.5193 0.4827 0.2163 0.2449 0.6949 0.1179 0.7557 0.7733 0.6266 0.6042 0.1197 0.1638 0.5879 0.7509 0.2036 0.1849 0.7593 0.6628 0.1578 0.6788 0.7674 0.6599 0.1441 0.7605 0.6364 0.1632 0.6993 0.7415 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 21 11 16 12 13 12 15 13 18 14 22 16 17 18 19 19 20 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013175150 -1010.513475386331 1.00025 -0.65035 0.34990 23.23807 -20.88626 2.35181 10.53066 -10.38475 0.14591 2.38217 6.05499 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.053,-2.0683,-.8664;.7945,-2.3652,-1.9969;-1.1393,-1.4272,-1.2365;-.2383,-3.2051,-.1315;.8912,-1.1649,.0022;.5779,-1.0893,.9766;1.0342,-.1914,-.366;-.7122,1.8328,2.5065;2.2179,-.1571,-3.3105;1.7183,3.559,1.1789;1.2238,1.1548,-.8281;1.7138,1.092,-1.6858;.0624,-.9386,2.3827;.141,.0199,2.6655;.3184,1.5247,-1.0204;.5572,-1.4629,3.0221;2.5373,.7363,-3.1328;3.4665,.6117,-2.9088;.1091,1.6088,2.9819;.8244,2.0017,2.4327;2.0338,2.6661,1.3504;1.8208,2.1722,.5341;-1.2266,2.0946,-1.2038;-1.6779,1.4004,-1.6954;-1.6124,2.0507,-.3009;-2.1786,1.8547,1.3456;-2.9734,2.3474,1.5746;-2.4285,.9015,1.3887;-2.6315,-.8209,1.4448;-1.7884,-1.0339,1.8807;-2.4793,-1.0629,.5241; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.1366480331 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 1.944e-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 0.023 sec Total time needed 0.039 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.053,-2.0683,-.8664;.7945,-2.3652,-1.9969;-1.1393,-1.4272,-1.2365;-.2383,-3.2051,-.1315;.8912,-1.1649,.0022;.5779,-1.0893,.9766;1.0342,-.1914,-.366;-.7122,1.8328,2.5065;2.2179,-.1571,-3.3105;1.7183,3.559,1.1789;1.2238,1.1548,-.8281;1.7138,1.092,-1.6858;.0624,-.9386,2.3827;.141,.0199,2.6655;.3184,1.5247,-1.0204;.5572,-1.4629,3.0221;2.5373,.7363,-3.1328;3.4665,.6117,-2.9088;.1091,1.6088,2.9819;.8244,2.0017,2.4327;2.0338,2.6661,1.3504;1.8208,2.1722,.5341;-1.2266,2.0946,-1.2038;-1.6779,1.4004,-1.6954;-1.6124,2.0507,-.3009;-2.1786,1.8547,1.3456;-2.9734,2.3474,1.5746;-2.4285,.9015,1.3887;-2.6315,-.8209,1.4448;-1.7884,-1.0339,1.8807;-2.4793,-1.0629,.5241; 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 2198 GEPOL Volume 1377.3433 GEPOL Surface-area 1027.1783 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60618459 1075.13664803 -2085.74283262 -3542.58289382 1456.84006120 -0.08334531 -2014.92212265 1004.31593806 2.00626321 61.000155907372 61.000155907372 122.000311814744 -64.263128941439 -5.532214511075 -69.795343452514 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 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-16.0524 -16.0038 -15.9279 -15.8751 -15.7352 -15.2728 -15.0130 -13.7819 -13.3503 -13.0564 -12.9379 -12.8275 -12.6556 -12.5099 -12.4324 -12.2377 -12.1284 -12.1041 -11.8202 -11.6334 -11.4982 -11.1851 -10.5669 -10.4669 -10.3056 -10.2386 -10.1871 -10.1122 -9.9915 -9.9355 2.7542 3.5673 4.2064 4.3027 4.7397 5.2799 5.7728 6.1903 6.6245 6.8225 7.2470 7.6819 7.9795 8.0844 8.5692 8.8532 9.1981 9.3700 9.7545 9.8938 10.3791 10.7686 11.3899 13.1400 13.9004 15.0613 22.0023 22.1809 22.8641 23.1049 23.2006 23.3924 23.6982 24.0358 24.2798 24.5764 24.8962 25.1038 25.5161 25.6620 26.0370 26.3656 26.5778 26.9693 27.2841 27.5854 27.7148 28.4854 28.7009 28.7951 29.1543 29.5852 29.9196 30.0334 30.4795 30.9550 31.0795 31.1915 31.4466 31.5925 31.9605 32.1709 32.4416 32.6252 32.7597 32.9468 33.2875 33.4267 33.7172 33.8684 34.1686 34.2756 34.4791 34.9434 35.1923 35.4719 36.1280 36.1961 36.6714 36.9059 37.4448 37.7888 38.1887 38.6021 39.3181 40.9277 41.6941 41.9819 45.0674 45.9443 46.0353 47.1798 47.2784 47.5578 47.7733 47.8650 48.0220 48.0789 48.1486 48.2287 48.3040 48.3199 48.3454 48.4443 48.5209 48.6010 48.6230 48.6613 48.8088 48.8740 48.9273 49.0187 49.0333 49.1437 49.3096 49.4648 50.2486 50.9549 51.8843 52.1423 52.5655 52.6602 53.0793 53.4101 53.5687 54.2297 54.5388 54.9715 55.4196 56.9813 60.1731 64.8374 66.5496 66.7286 67.6052 68.0029 68.4930 69.2782 69.4824 69.8172 70.2847 70.3444 72.4034 73.0230 73.1014 74.1748 74.2609 74.4740 75.2076 75.5104 76.3008 77.1654 80.6549 82.5438 88.1177 88.9247 89.0628 270.1362 687.0849 688.4224 690.6012 692.8790 692.9404 694.9838 696.3352 697.2214 699.0047 890.5067 891.3294 899.4319 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 28 29 30 B F F F O H 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 0.704432 -0.389170 -0.409054 -0.394981 -0.824215 0.527486 0.532001 0.454983 0.473682 0.460381 -0.939029 0.481570 -0.903274 0.481326 0.481436 0.481006 -0.865644 0.475590 -0.942084 0.456220 -0.908118 0.468087 -0.908323 0.462059 0.468182 -0.893140 0.472079 0.470081 -0.904843 0.466508 0.464764 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 B F F F O H 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 4.2956 9.3892 9.4091 9.3950 8.8242 0.4725 0.4680 0.5450 0.5263 0.5396 8.9390 0.5184 8.9033 0.5187 0.5186 0.5190 8.8656 0.5244 8.9421 0.5438 8.9081 0.5319 8.9083 0.5379 0.5318 8.8931 0.5279 0.5299 8.9048 0.5335 0.5352 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7044 -0.3892 -0.4091 -0.3950 -0.8242 0.5275 0.5320 0.4550 0.4737 0.4604 -0.9390 0.4816 -0.9033 0.4813 0.4814 0.4810 -0.8656 0.4756 -0.9421 0.4562 -0.9081 0.4681 -0.9083 0.4621 0.4682 -0.8931 0.4721 0.4701 -0.9048 0.4665 0.4648 3.6669 1.0116 0.9947 1.0037 1.8108 0.7427 0.7345 0.8129 0.7629 0.7726 1.6713 0.7936 1.6991 0.7953 0.7947 0.7549 1.6943 0.7581 1.6087 0.8200 1.6387 0.8003 1.6449 0.7736 0.8046 1.6978 0.7623 0.8028 1.6481 0.7974 0.7853 3.6669 1.0116 0.9947 1.0037 1.8108 0.7427 0.7345 0.8129 0.7629 0.7726 1.6713 0.7936 1.6991 0.7953 0.7947 0.7549 1.6943 0.7581 1.6087 0.8200 1.6387 0.8003 1.6449 0.7736 0.8046 1.6978 0.7623 0.8028 1.6481 0.7974 0.7853 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9737 0.9087 0.9679 0.7537 0.5186 0.4825 0.2167 0.2448 0.6949 0.1178 0.7560 0.7734 0.6269 0.6046 0.1197 0.1634 0.5875 0.7510 0.2037 0.1845 0.7597 0.6631 0.1577 0.6787 0.7677 0.6598 0.1443 0.7607 0.6367 0.1627 0.6998 0.7415 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 21 11 16 12 13 12 15 13 18 14 22 16 17 18 19 19 20 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013184134 -1010.513767649775 0.98947 -0.65092 0.33855 23.27471 -20.90201 2.37270 10.56225 -10.38439 0.17786 2.40332 6.10876 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0512,-2.0699,-.8653;.7987,-2.3677,-1.9948;-1.1402,-1.4335,-1.2393;-.2375,-3.2104,-.1333;.8833,-1.1664,.0052;.5714,-1.0916,.9804;1.0309,-.1934,-.3606;-.7128,1.8343,2.5017;2.2192,-.148,-3.326;1.722,3.5567,1.1796;1.2264,1.1525,-.8245;1.7102,1.0875,-1.6849;.061,-.9383,2.3881;.1377,.0214,2.6683;.322,1.5247,-1.0166;.5563,-1.4606,3.0285;2.5288,.7436,-3.1378;3.4555,.6241,-2.9048;.1068,1.6095,2.9795;.8234,2.0001,2.4311;2.0384,2.6643,1.351;1.8257,2.1699,.5351;-1.2231,2.0932,-1.2047;-1.6739,1.3946,-1.6893;-1.6076,2.0535,-.3019;-2.1766,1.8567,1.3396;-2.9722,2.3466,1.5709;-2.4257,.9036,1.3837;-2.6298,-.8198,1.4421;-1.79,-1.0314,1.8832;-2.4704,-1.0641,.5241; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.1193739771 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 1.943e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.038 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0512,-2.0699,-.8653;.7987,-2.3677,-1.9948;-1.1402,-1.4335,-1.2393;-.2375,-3.2104,-.1333;.8833,-1.1664,.0052;.5714,-1.0916,.9804;1.0309,-.1934,-.3606;-.7128,1.8343,2.5017;2.2192,-.148,-3.326;1.722,3.5567,1.1796;1.2264,1.1525,-.8245;1.7102,1.0875,-1.6849;.061,-.9383,2.3881;.1377,.0214,2.6683;.322,1.5247,-1.0166;.5563,-1.4606,3.0285;2.5288,.7436,-3.1378;3.4555,.6241,-2.9048;.1068,1.6095,2.9795;.8234,2.0001,2.4311;2.0384,2.6643,1.351;1.8257,2.1699,.5351;-1.2231,2.0932,-1.2047;-1.6739,1.3946,-1.6893;-1.6076,2.0535,-.3019;-2.1766,1.8567,1.3396;-2.9722,2.3466,1.5709;-2.4257,.9036,1.3837;-2.6298,-.8198,1.4421;-1.79,-1.0314,1.8832;-2.4704,-1.0641,.5241; 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 2198 GEPOL Volume 1376.8406 GEPOL Surface-area 1026.9910 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60622500 1075.11937398 -2085.72559898 -3542.51416479 1456.78856581 -0.08366242 -2014.93868827 1004.33246326 2.00624670 61.000158355303 61.000158355303 122.000316710605 -64.265345709296 -5.532399203739 -69.797744913035 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.6723 -681.5794 -681.5774 -531.1037 -530.6480 -530.6283 -530.5060 -530.4317 -530.3233 -530.2320 -530.1421 -529.9458 -192.2178 -35.6620 -34.3585 -34.3215 -31.4238 -30.7535 -30.6483 -30.4959 -30.3246 -30.1512 -30.0912 -29.7973 -29.6177 -17.6418 -17.3122 -16.5176 -16.4437 -16.2240 -16.2186 -16.0568 -16.0055 -15.9291 -15.8779 -15.7379 -15.2723 -15.0014 -13.7835 -13.3569 -13.0624 -12.9381 -12.8269 -12.6596 -12.5087 -12.4378 -12.2398 -12.1286 -12.1034 -11.8188 -11.6392 -11.4958 -11.1873 -10.5684 -10.4697 -10.3097 -10.2422 -10.1905 -10.1115 -9.9919 -9.9390 2.7560 3.5793 4.2105 4.3044 4.7413 5.2891 5.7919 6.1931 6.6256 6.8320 7.2543 7.6791 7.9890 8.0779 8.5781 8.8673 9.1959 9.3816 9.7530 9.9026 10.3730 10.7753 11.4237 13.1584 13.8648 15.0607 22.0021 22.1644 22.8630 23.0835 23.2017 23.3901 23.6991 24.0501 24.2818 24.5744 24.9055 25.1074 25.5175 25.6670 26.0415 26.3651 26.5964 26.9873 27.2963 27.5850 27.7412 28.5037 28.7138 28.8085 29.1451 29.5912 29.9389 30.0364 30.4917 30.9532 31.0981 31.2071 31.4696 31.5839 31.9759 32.1783 32.4411 32.6204 32.7616 32.9439 33.2800 33.4200 33.7166 33.8766 34.1730 34.2705 34.4768 34.9511 35.1925 35.4747 36.1578 36.1895 36.6505 36.9229 37.4455 37.7809 38.1981 38.5980 39.3330 40.9383 41.7375 41.9946 45.0681 45.9505 46.0514 47.1864 47.2765 47.5453 47.7597 47.8614 48.0202 48.0722 48.1451 48.2200 48.2966 48.3092 48.3437 48.4417 48.5120 48.5971 48.6233 48.6597 48.8111 48.8701 48.9215 49.0065 49.0281 49.1280 49.3081 49.4615 50.2441 50.9620 51.9125 52.1493 52.5666 52.6418 53.0779 53.4005 53.5648 54.2275 54.5373 54.9770 55.4300 56.9753 60.2373 64.9009 66.5060 66.7520 67.5903 68.0151 68.5147 69.2703 69.4713 69.8202 70.2909 70.3519 72.4711 73.0636 73.1417 74.2017 74.2705 74.5474 75.1948 75.5290 76.3323 77.2015 80.6601 82.5654 88.1173 88.9142 89.0370 270.1484 687.0987 688.4367 690.6239 692.8906 692.9648 694.9969 696.3406 697.2297 698.9885 890.5083 891.3027 899.4150 -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 28 29 30 B F F F O H 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 0.704626 -0.391285 -0.407681 -0.395841 -0.823225 0.527761 0.532200 0.455181 0.473674 0.460311 -0.939126 0.481555 -0.903487 0.481430 0.481284 0.480983 -0.865510 0.475561 -0.941910 0.456140 -0.908234 0.468128 -0.908431 0.461883 0.468354 -0.892985 0.472201 0.470126 -0.904852 0.466314 0.464859 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 B F F F O H 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 4.2954 9.3913 9.4077 9.3958 8.8232 0.4722 0.4678 0.5448 0.5263 0.5397 8.9391 0.5184 8.9035 0.5186 0.5187 0.5190 8.8655 0.5244 8.9419 0.5439 8.9082 0.5319 8.9084 0.5381 0.5316 8.8930 0.5278 0.5299 8.9049 0.5337 0.5351 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3913 -0.4077 -0.3958 -0.8232 0.5278 0.5322 0.4552 0.4737 0.4603 -0.9391 0.4816 -0.9035 0.4814 0.4813 0.4810 -0.8655 0.4756 -0.9419 0.4561 -0.9082 0.4681 -0.9084 0.4619 0.4684 -0.8930 0.4722 0.4701 -0.9049 0.4663 0.4649 3.6668 1.0087 0.9967 1.0024 1.8118 0.7425 0.7344 0.8127 0.7628 0.7727 1.6712 0.7936 1.6988 0.7951 0.7949 0.7549 1.6945 0.7581 1.6090 0.8201 1.6385 0.8002 1.6449 0.7738 0.8045 1.6982 0.7622 0.8028 1.6481 0.7976 0.7853 3.6668 1.0087 0.9967 1.0024 1.8118 0.7425 0.7344 0.8127 0.7628 0.7727 1.6712 0.7936 1.6988 0.7951 0.7949 0.7549 1.6945 0.7581 1.6090 0.8201 1.6385 0.8002 1.6449 0.7738 0.8045 1.6982 0.7622 0.8028 1.6481 0.7976 0.7853 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9711 0.9103 0.9668 0.7556 0.5179 0.4826 0.2170 0.2446 0.6946 0.1179 0.7563 0.7735 0.6271 0.6049 0.1197 0.1634 0.5871 0.7510 0.2039 0.1846 0.7597 0.6634 0.1575 0.6787 0.7678 0.6595 0.1445 0.7606 0.6369 0.1625 0.7002 0.7413 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 21 11 16 12 13 12 15 13 18 14 22 16 17 18 19 19 20 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013188870 -1010.513833127652 0.99197 -0.65482 0.33714 23.31177 -20.92239 2.38938 10.57549 -10.37389 0.20160 2.42146 6.15486 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0495,-2.0732,-.8627;.8,-2.3712,-1.9917;-1.1419,-1.4404,-1.239;-.2376,-3.2152,-.1312;.8774,-1.1691,.0085;.5671,-1.0938,.9845;1.0281,-.1969,-.3569;-.7146,1.8352,2.4986;2.2157,-.1377,-3.3374;1.7274,3.5549,1.181;1.2288,1.1495,-.8201;1.711,1.0853,-1.6815;.0602,-.9378,2.3925;.1372,.023,2.67;.3247,1.5212,-1.0139;.555,-1.4588,3.0343;2.5212,.7541,-3.1424;3.4479,.6372,-2.9085;.1044,1.61,2.9774;.8216,2.0011,2.4304;2.0429,2.6622,1.3526;1.8299,2.1678,.5368;-1.2185,2.0926,-1.2053;-1.6681,1.3932,-1.6898;-1.6052,2.0519,-.3033;-2.1747,1.8585,1.3355;-2.9714,2.3472,1.5656;-2.4241,.9054,1.3781;-2.6281,-.819,1.4408;-1.789,-1.0316,1.8825;-2.4678,-1.064,.5231; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.0343296248 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 1.941e-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 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0495,-2.0732,-.8627;.8,-2.3712,-1.9917;-1.1419,-1.4404,-1.239;-.2376,-3.2152,-.1312;.8774,-1.1691,.0085;.5671,-1.0938,.9845;1.0281,-.1969,-.3569;-.7146,1.8352,2.4986;2.2157,-.1377,-3.3374;1.7274,3.5549,1.181;1.2288,1.1495,-.8201;1.711,1.0853,-1.6815;.0602,-.9378,2.3925;.1372,.023,2.67;.3247,1.5212,-1.0139;.555,-1.4588,3.0343;2.5212,.7541,-3.1424;3.4479,.6372,-2.9085;.1044,1.61,2.9774;.8216,2.0011,2.4304;2.0429,2.6622,1.3526;1.8299,2.1678,.5368;-1.2185,2.0926,-1.2053;-1.6681,1.3932,-1.6898;-1.6052,2.0519,-.3033;-2.1747,1.8585,1.3355;-2.9714,2.3472,1.5656;-2.4241,.9054,1.3781;-2.6281,-.819,1.4408;-1.789,-1.0316,1.8825;-2.4678,-1.064,.5231; 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 2199 GEPOL Volume 1376.7047 GEPOL Surface-area 1027.0335 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60625101 1075.03432962 -2085.64058064 -3542.33490437 1456.69432373 -0.08394486 -2014.93696483 1004.33071382 2.00624848 61.000155775248 61.000155775248 122.000311550497 -64.265362278716 -5.532458230009 -69.797820508726 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6770 -681.5730 -681.5699 -531.1055 -530.6415 -530.6268 -530.5029 -530.4362 -530.3197 -530.2278 -530.1391 -529.9472 -192.2163 -35.6577 -34.3466 -34.3238 -31.4286 -30.7511 -30.6508 -30.4950 -30.3239 -30.1492 -30.0927 -29.7961 -29.6193 -17.6504 -17.3165 -16.5172 -16.4318 -16.2246 -16.2173 -16.0580 -16.0006 -15.9273 -15.8762 -15.7390 -15.2713 -14.9947 -13.7827 -13.3592 -13.0630 -12.9372 -12.8251 -12.6570 -12.5053 -12.4395 -12.2414 -12.1283 -12.1014 -11.8168 -11.6410 -11.4931 -11.1862 -10.5689 -10.4664 -10.3090 -10.2447 -10.1891 -10.1094 -9.9912 -9.9407 2.7571 3.5816 4.2118 4.3058 4.7415 5.2903 5.7974 6.1923 6.6269 6.8346 7.2565 7.6779 7.9944 8.0718 8.5806 8.8753 9.1927 9.3886 9.7503 9.9071 10.3698 10.7832 11.4483 13.1652 13.8449 15.0606 22.0027 22.1531 22.8610 23.0739 23.2003 23.3919 23.7013 24.0587 24.2847 24.5725 24.9136 25.1108 25.5170 25.6688 26.0454 26.3653 26.6022 26.9890 27.3039 27.5836 27.7547 28.5131 28.7191 28.8215 29.1442 29.5923 29.9489 30.0339 30.5035 30.9545 31.1037 31.2109 31.4773 31.5841 31.9843 32.1822 32.4442 32.6141 32.7620 32.9492 33.2790 33.4167 33.7129 33.8779 34.1699 34.2677 34.4747 34.9540 35.1928 35.4718 36.1476 36.1771 36.6340 36.9308 37.4458 37.7742 38.2039 38.6002 39.3436 40.9401 41.7516 42.0122 45.0737 45.9519 46.0647 47.1880 47.2770 47.5396 47.7571 47.8654 48.0232 48.0712 48.1437 48.2163 48.2969 48.3072 48.3451 48.4414 48.5098 48.5949 48.6271 48.6628 48.8144 48.8723 48.9179 49.0006 49.0298 49.1236 49.3105 49.4605 50.2447 50.9668 51.9294 52.1519 52.5681 52.6310 53.0773 53.3852 53.5604 54.2219 54.5362 54.9805 55.4327 56.9885 60.2845 64.9056 66.4801 66.7642 67.5849 68.0287 68.5362 69.2672 69.4618 69.8234 70.2991 70.3575 72.4640 73.0650 73.1469 74.2085 74.2726 74.5600 75.1863 75.5442 76.3611 77.2268 80.6709 82.5793 88.1099 88.8996 89.0384 270.1618 687.1020 688.4430 690.6373 692.8973 692.9842 695.0048 696.3496 697.2421 698.9822 890.5156 891.2819 899.4054 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 28 29 30 B F F F O H 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 0.704448 -0.392673 -0.406758 -0.396386 -0.822432 0.527954 0.532337 0.455394 0.473766 0.460239 -0.939130 0.481344 -0.903683 0.481556 0.481102 0.480994 -0.865273 0.475460 -0.941821 0.456043 -0.908339 0.468112 -0.908454 0.461758 0.468464 -0.892778 0.472318 0.470174 -0.904868 0.466265 0.464866 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 B F F F O H 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 4.2956 9.3927 9.4068 9.3964 8.8224 0.4720 0.4677 0.5446 0.5262 0.5398 8.9391 0.5187 8.9037 0.5184 0.5189 0.5190 8.8653 0.5245 8.9418 0.5440 8.9083 0.5319 8.9085 0.5382 0.5315 8.8928 0.5277 0.5298 8.9049 0.5337 0.5351 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7044 -0.3927 -0.4068 -0.3964 -0.8224 0.5280 0.5323 0.4554 0.4738 0.4602 -0.9391 0.4813 -0.9037 0.4816 0.4811 0.4810 -0.8653 0.4755 -0.9418 0.4560 -0.9083 0.4681 -0.9085 0.4618 0.4685 -0.8928 0.4723 0.4702 -0.9049 0.4663 0.4649 3.6671 1.0068 0.9980 1.0016 1.8126 0.7424 0.7343 0.8126 0.7626 0.7727 1.6712 0.7939 1.6986 0.7949 0.7950 0.7549 1.6949 0.7582 1.6091 0.8202 1.6383 0.8003 1.6449 0.7739 0.8043 1.6988 0.7621 0.8027 1.6480 0.7977 0.7854 3.6671 1.0068 0.9980 1.0016 1.8126 0.7424 0.7343 0.8126 0.7626 0.7727 1.6712 0.7939 1.6986 0.7949 0.7950 0.7549 1.6949 0.7582 1.6091 0.8202 1.6383 0.8003 1.6449 0.7739 0.8043 1.6988 0.7621 0.8027 1.6480 0.7977 0.7854 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9695 0.9115 0.9661 0.7570 0.5172 0.4827 0.2174 0.2444 0.6942 0.1182 0.7565 0.7735 0.6272 0.6049 0.1198 0.1637 0.5867 0.7509 0.2042 0.1847 0.7598 0.6637 0.1573 0.6786 0.7680 0.6592 0.1448 0.7606 0.6369 0.1624 0.7003 0.7411 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 21 11 16 12 13 12 15 13 18 14 22 16 17 18 19 19 20 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013189233 -1010.513851426572 1.00001 -0.66521 0.33480 23.35304 -20.95189 2.40116 10.55163 -10.35397 0.19766 2.43243 6.18274 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0495,-2.0732,-.8627;.8,-2.3712,-1.9917;-1.1419,-1.4404,-1.239;-.2376,-3.2152,-.1312;.8774,-1.1691,.0085;.5671,-1.0938,.9845;1.0281,-.1969,-.3569;-.7146,1.8352,2.4986;2.2157,-.1377,-3.3374;1.7274,3.5549,1.181;1.2288,1.1495,-.8201;1.711,1.0853,-1.6815;.0602,-.9378,2.3925;.1372,.023,2.67;.3247,1.5212,-1.0139;.555,-1.4588,3.0343;2.5212,.7541,-3.1424;3.4479,.6372,-2.9085;.1044,1.61,2.9774;.8216,2.0011,2.4304;2.0429,2.6622,1.3526;1.8299,2.1678,.5368;-1.2185,2.0926,-1.2053;-1.6681,1.3932,-1.6898;-1.6052,2.0519,-.3033;-2.1747,1.8585,1.3355;-2.9714,2.3472,1.5656;-2.4241,.9054,1.3781;-2.6281,-.819,1.4408;-1.789,-1.0316,1.8825;-2.4678,-1.064,.5231; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.0343296248 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 1.941e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.0495,-2.0732,-.8627;.8,-2.3712,-1.9917;-1.1419,-1.4404,-1.239;-.2376,-3.2152,-.1312;.8774,-1.1691,.0085;.5671,-1.0938,.9845;1.0281,-.1969,-.3569;-.7146,1.8352,2.4986;2.2157,-.1377,-3.3374;1.7274,3.5549,1.181;1.2288,1.1495,-.8201;1.711,1.0853,-1.6815;.0602,-.9378,2.3925;.1372,.023,2.67;.3247,1.5212,-1.0139;.555,-1.4588,3.0343;2.5212,.7541,-3.1424;3.4479,.6372,-2.9085;.1044,1.61,2.9774;.8216,2.0011,2.4304;2.0429,2.6622,1.3526;1.8299,2.1678,.5368;-1.2185,2.0926,-1.2053;-1.6681,1.3932,-1.6898;-1.6052,2.0519,-.3033;-2.1747,1.8585,1.3355;-2.9714,2.3472,1.5656;-2.4241,.9054,1.3781;-2.6281,-.819,1.4408;-1.789,-1.0316,1.8825;-2.4678,-1.064,.5231; 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 2199 GEPOL Volume 1376.7047 GEPOL Surface-area 1027.0335 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60626754 1075.03432962 -2085.64059716 -3542.33580888 1456.69521172 -0.08394622 -2014.93803842 1004.33177089 2.00624743 61.000155776986 61.000155776986 122.000311553973 -64.265392640673 -5.532459478120 -69.797852118792 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 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47.7564 47.8652 48.0230 48.0710 48.1434 48.2159 48.2961 48.3068 48.3449 48.4413 48.5094 48.5948 48.6266 48.6626 48.8141 48.8716 48.9176 49.0005 49.0296 49.1235 49.3104 49.4604 50.2446 50.9666 51.9295 52.1520 52.5678 52.6308 53.0771 53.3850 53.5604 54.2218 54.5358 54.9803 55.4325 56.9886 60.2850 64.9045 66.4801 66.7642 67.5848 68.0285 68.5358 69.2669 69.4618 69.8234 70.2990 70.3574 72.4630 73.0647 73.1467 74.2083 74.2723 74.5596 75.1863 75.5440 76.3609 77.2268 80.6710 82.5797 88.1100 88.8995 89.0385 270.1620 687.1009 688.4411 690.6357 692.8966 692.9834 695.0042 696.3496 697.2417 698.9834 890.5161 891.2803 899.4052 -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 28 29 30 B F F F O H 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 0.704429 -0.392727 -0.406722 -0.396410 -0.822361 0.527950 0.532335 0.455398 0.473802 0.460242 -0.939146 0.481335 -0.903708 0.481571 0.481105 0.481002 -0.865335 0.475493 -0.941803 0.456035 -0.908354 0.468120 -0.908494 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