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:.8805,-1.7737,-.1442;-.0111,-2.8195,-.3603;.6827,-1.2473,1.1326;2.1913,-2.2036,-.2872;.6311,-.7343,-1.1995;-.2178,-.1125,-1.104;1.4398,-.1203,-1.3872;-2.6544,1.8585,1.7019;2.3856,3.4662,.2781;-2.2826,-2.352,-.8257;2.5747,.8205,-1.6096;2.3785,1.554,-.9779;-1.321,.7975,-1.0846;-.9678,1.6496,-1.4434;3.3615,.3848,-1.2694;-1.5651,.9904,-.1497;1.7626,2.7771,.0262;1.3684,2.4326,.8692;-1.9208,1.2647,1.5191;-2.2158,.361,1.7913;-3.0468,-1.7893,-.6651;-2.7846,-.9344,-1.0289;-.1782,3.0925,-1.907;.512,3.0985,-1.2127;.2989,2.8575,-2.7122;-2.6202,-1.266,2.0097;-2.8108,-1.5021,1.0735;-1.7648,-1.6739,2.1859;.6538,1.826,2.2588;-.2898,1.6739,2.0402;1.0151,.9404,2.3539; 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 1084.9836945769 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 1.966e-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:.8805,-1.7737,-.1442;-.0111,-2.8195,-.3603;.6827,-1.2473,1.1326;2.1913,-2.2036,-.2872;.6311,-.7343,-1.1995;-.2178,-.1125,-1.104;1.4398,-.1203,-1.3872;-2.6544,1.8585,1.7019;2.3856,3.4662,.2781;-2.2826,-2.352,-.8257;2.5747,.8205,-1.6096;2.3785,1.554,-.9779;-1.321,.7975,-1.0846;-.9678,1.6496,-1.4434;3.3615,.3848,-1.2694;-1.5651,.9904,-.1497;1.7626,2.7771,.0262;1.3684,2.4326,.8692;-1.9208,1.2647,1.5191;-2.2158,.361,1.7913;-3.0468,-1.7893,-.6651;-2.7846,-.9344,-1.0289;-.1782,3.0925,-1.907;.512,3.0985,-1.2127;.2989,2.8575,-2.7122;-2.6202,-1.266,2.0097;-2.8108,-1.5021,1.0735;-1.7648,-1.6739,2.1859;.6538,1.826,2.2588;-.2898,1.6739,2.0402;1.0151,.9404,2.3539; 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 2195 GEPOL Volume 1387.1636 GEPOL Surface-area 1021.5326 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60529547 1084.98369458 -2095.58899005 -3561.91934463 1466.33035458 -0.07897985 -2014.93077247 1004.32547699 2.00625277 60.999918770004 60.999918770004 121.999837540007 -64.263957096843 -5.531093451286 -69.795050548129 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 -681.6221 -681.6187 -681.5786 -531.0120 -530.5505 -530.4748 -530.4647 -530.4616 -530.3389 -530.2319 -530.2312 -530.2120 -192.1963 -35.6605 -34.3555 -34.3143 -31.3410 -30.7038 -30.6386 -30.4732 -30.3676 -30.2042 -29.9969 -29.8503 -29.7686 -17.6459 -17.1718 -16.4679 -16.4401 -16.2546 -16.1480 -16.0796 -16.0468 -15.9469 -15.9199 -15.8254 -15.2684 -14.9977 -13.5719 -13.3399 -13.2601 -12.9268 -12.8937 -12.6765 -12.5323 -12.3958 -12.2632 -12.1299 -12.0687 -11.8477 -11.5144 -11.4946 -11.2658 -10.4133 -10.3880 -10.3311 -10.2814 -10.2425 -10.1007 -10.0872 -10.0415 2.6359 3.5030 4.0991 4.5889 4.8628 5.0570 5.2874 6.0739 6.6162 7.0074 7.5701 7.8075 8.0430 8.2230 8.4138 8.5646 9.0873 9.2942 9.6008 10.0421 10.2173 10.7615 11.5135 12.9941 14.0966 14.9784 21.8158 22.1005 22.5867 23.0068 23.2375 23.4886 23.7622 23.9126 24.3823 24.7400 25.1629 25.2004 25.2918 25.7884 26.0497 26.5368 26.5871 26.9332 27.3049 27.5365 27.8036 28.0968 28.2996 28.5801 28.6869 29.5230 29.7945 30.1653 30.3856 30.6661 30.7780 31.1868 31.6506 31.7711 32.0185 32.1271 32.3847 32.5448 32.7362 32.9577 33.2273 33.2979 33.6737 33.8016 34.1082 34.4118 34.8148 34.8999 35.2707 35.7748 36.2994 36.5169 37.1578 37.4131 37.7344 38.3441 38.5793 38.8032 39.4758 40.3520 41.2640 41.9262 45.1570 45.9511 46.0142 46.9011 47.4558 47.6531 47.9075 47.9631 48.0061 48.1063 48.1378 48.2093 48.2891 48.3125 48.3658 48.4367 48.4768 48.5550 48.6051 48.6964 48.7817 48.8846 49.0011 49.0786 49.1294 49.1650 49.3838 49.4892 50.1374 50.5281 51.5448 51.8864 52.2698 52.6139 53.0229 53.3454 53.4840 53.8863 54.3925 54.8368 55.7472 56.8478 60.4799 65.2889 66.8306 67.0672 67.8315 68.1684 68.4684 69.0041 69.3400 69.6363 70.1762 70.2342 72.1271 72.4869 73.8316 74.1369 74.2415 74.6271 75.1101 76.0008 76.3673 77.1116 80.6337 82.3476 88.1562 88.8729 89.0860 270.3505 687.0690 688.7519 690.7108 692.2738 693.7219 695.1762 696.0923 696.8107 699.1596 890.5104 891.2061 899.2501 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 0.703500 -0.396875 -0.400715 -0.396056 -0.825404 0.526407 0.523146 0.475120 0.474328 0.464795 -0.904250 0.481181 -0.944924 0.471500 0.475052 0.475827 -0.899894 0.478447 -0.895451 0.476016 -0.882227 0.462988 -0.905289 0.467827 0.462622 -0.908277 0.460788 0.461594 -0.910727 0.470241 0.458709 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 4.2965 9.3969 9.4007 9.3961 8.8254 0.4736 0.4769 0.5249 0.5257 0.5352 8.9042 0.5188 8.9449 0.5285 0.5249 0.5242 8.8999 0.5216 8.8955 0.5240 8.8822 0.5370 8.9053 0.5322 0.5374 8.9083 0.5392 0.5384 8.9107 0.5298 0.5413 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 0.7035 -0.3969 -0.4007 -0.3961 -0.8254 0.5264 0.5231 0.4751 0.4743 0.4648 -0.9042 0.4812 -0.9449 0.4715 0.4751 0.4758 -0.8999 0.4784 -0.8955 0.4760 -0.8822 0.4630 -0.9053 0.4678 0.4626 -0.9083 0.4608 0.4616 -0.9107 0.4702 0.4587 3.6667 1.0039 1.0038 1.0009 1.8033 0.7416 0.7475 0.7596 0.7601 0.7813 1.6684 0.7915 1.6383 0.8069 0.7616 0.7978 1.6948 0.7970 1.7020 0.7982 1.6693 0.7873 1.6477 0.8025 0.7708 1.6421 0.8124 0.7768 1.6423 0.8011 0.7816 3.6667 1.0039 1.0038 1.0009 1.8033 0.7416 0.7475 0.7596 0.7601 0.7813 1.6684 0.7915 1.6383 0.8069 0.7616 0.7978 1.6948 0.7970 1.7020 0.7982 1.6693 0.7873 1.6477 0.8025 0.7708 1.6421 0.8124 0.7768 1.6423 0.8011 0.7816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9403 0.9358 0.9641 0.7617 0.4738 0.5101 0.2604 0.2308 0.7572 0.7581 0.7492 0.6347 0.7569 0.1510 0.6309 0.6407 0.1729 0.1509 0.6184 0.1269 0.1761 0.6209 0.1321 0.1747 0.7413 0.1470 0.6730 0.7709 0.6656 0.7644 0.6678 0.7634 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013441876 -1010.513776602871 -8.08051 9.11401 1.03350 21.80207 -18.38375 3.41832 -0.02669 0.14137 0.11468 3.57298 9.08179 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:.8762,-1.7761,-.1421;-.0168,-2.8231,-.3548;.6808,-1.2461,1.1344;2.1863,-2.2114,-.2837;.6313,-.7354,-1.1957;-.2187,-.1146,-1.1051;1.4411,-.1225,-1.38;-2.65,1.8575,1.6986;2.3828,3.47,.2757;-2.2753,-2.3498,-.8274;2.5753,.8204,-1.6071;2.3785,1.5572,-.9792;-1.3209,.7981,-1.085;-.968,1.6508,-1.4447;3.3652,.3883,-1.2644;-1.5611,.9922,-.1491;1.7616,2.7788,.0251;1.3667,2.4369,.8685;-1.9159,1.2612,1.5195;-2.2158,.3571,1.7895;-3.0412,-1.7887,-.6657;-2.7783,-.933,-1.0259;-.1828,3.0967,-1.9049;.5112,3.1024,-1.2143;.2897,2.8624,-2.7109;-2.6248,-1.2662,2.0091;-2.8159,-1.4984,1.0741;-1.7715,-1.6767,2.1842;.6579,1.8225,2.2543;-.2859,1.67,2.0379;1.0228,.9361,2.3407; 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 1085.1199824562 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 1.968e-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 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8762,-1.7761,-.1421;-.0168,-2.8231,-.3548;.6808,-1.2461,1.1344;2.1863,-2.2114,-.2837;.6313,-.7354,-1.1957;-.2187,-.1146,-1.1051;1.4411,-.1225,-1.38;-2.65,1.8575,1.6986;2.3828,3.47,.2757;-2.2753,-2.3498,-.8274;2.5753,.8204,-1.6071;2.3785,1.5572,-.9792;-1.3209,.7981,-1.085;-.968,1.6508,-1.4447;3.3652,.3883,-1.2644;-1.5611,.9922,-.1491;1.7616,2.7788,.0251;1.3667,2.4369,.8685;-1.9159,1.2612,1.5195;-2.2158,.3571,1.7895;-3.0412,-1.7887,-.6657;-2.7783,-.933,-1.0259;-.1828,3.0967,-1.9049;.5112,3.1024,-1.2143;.2897,2.8624,-2.7109;-2.6248,-1.2662,2.0091;-2.8159,-1.4984,1.0741;-1.7715,-1.6767,2.1842;.6579,1.8225,2.2543;-.2859,1.67,2.0379;1.0228,.9361,2.3407; 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 1387.2082 GEPOL Surface-area 1021.2309 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60552471 1085.11998246 -2095.72550717 -3562.18460910 1466.45910193 -0.07901278 -2014.92414410 1004.31861939 2.00625987 60.999917589821 60.999917589821 121.999835179642 -64.263135305973 -5.531085321593 -69.794220627566 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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-16.0766 -16.0471 -15.9517 -15.9339 -15.8233 -15.2688 -14.9905 -13.5724 -13.3397 -13.2616 -12.9299 -12.8918 -12.6807 -12.5320 -12.3982 -12.2653 -12.1322 -12.0688 -11.8471 -11.5153 -11.4946 -11.2652 -10.4157 -10.3870 -10.3283 -10.2798 -10.2409 -10.1042 -10.0863 -10.0441 2.6369 3.5058 4.1022 4.5853 4.8582 5.0652 5.2839 6.0786 6.6137 7.0141 7.5692 7.8022 8.0424 8.2330 8.4128 8.5764 9.0881 9.3042 9.6006 10.0557 10.2082 10.7650 11.5294 12.9675 14.0816 14.9560 21.8199 22.0929 22.5926 22.9994 23.2452 23.4846 23.7582 23.9107 24.3794 24.7336 25.1536 25.1998 25.2817 25.7934 26.0466 26.5463 26.5963 26.9264 27.3101 27.5375 27.7950 28.0926 28.2994 28.5796 28.6963 29.5175 29.8060 30.1830 30.4047 30.6710 30.7790 31.1932 31.6545 31.7675 32.0221 32.1363 32.3799 32.5557 32.7366 32.9566 33.2158 33.2884 33.6776 33.8031 34.1010 34.4193 34.8216 34.8965 35.2670 35.7715 36.3079 36.5132 37.1532 37.4130 37.7380 38.3496 38.5629 38.8542 39.5112 40.3920 41.2735 41.9428 45.1478 45.9497 46.0158 46.9101 47.4611 47.6497 47.9072 47.9590 47.9980 48.1036 48.1353 48.2142 48.2905 48.3110 48.3692 48.4407 48.4783 48.5525 48.6029 48.6990 48.7765 48.8830 49.0030 49.0610 49.1249 49.1539 49.3354 49.4834 50.1308 50.5067 51.5517 51.9020 52.2661 52.6095 53.0165 53.3493 53.4799 53.8673 54.3803 54.8418 55.7439 56.8307 60.5059 65.2992 66.7929 67.0367 67.8667 68.1669 68.4613 68.9770 69.3087 69.6509 70.1355 70.2135 72.1179 72.5189 73.8442 74.1477 74.2752 74.6219 75.1263 76.0157 76.4135 77.0995 80.6345 82.3514 88.1188 88.8682 89.0362 270.3235 687.0841 688.7693 690.7267 692.2852 693.7339 695.1867 696.1049 696.8177 699.1470 890.4734 891.1944 899.2210 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 0.704889 -0.397723 -0.401270 -0.396564 -0.824868 0.526574 0.523460 0.475142 0.474200 0.464741 -0.904330 0.481103 -0.944957 0.471504 0.475079 0.475751 -0.899980 0.478446 -0.895572 0.476151 -0.882610 0.462868 -0.905287 0.467862 0.462616 -0.908112 0.460907 0.461772 -0.910887 0.470354 0.458740 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 4.2951 9.3977 9.4013 9.3966 8.8249 0.4734 0.4765 0.5249 0.5258 0.5353 8.9043 0.5189 8.9450 0.5285 0.5249 0.5242 8.9000 0.5216 8.8956 0.5238 8.8826 0.5371 8.9053 0.5321 0.5374 8.9081 0.5391 0.5382 8.9109 0.5296 0.5413 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 0.7049 -0.3977 -0.4013 -0.3966 -0.8249 0.5266 0.5235 0.4751 0.4742 0.4647 -0.9043 0.4811 -0.9450 0.4715 0.4751 0.4758 -0.9000 0.4784 -0.8956 0.4762 -0.8826 0.4629 -0.9053 0.4679 0.4626 -0.9081 0.4609 0.4618 -0.9109 0.4704 0.4587 3.6650 1.0033 1.0030 1.0002 1.8040 0.7415 0.7474 0.7596 0.7602 0.7817 1.6683 0.7915 1.6385 0.8068 0.7615 0.7978 1.6946 0.7971 1.7020 0.7980 1.6689 0.7875 1.6478 0.8025 0.7707 1.6425 0.8124 0.7766 1.6422 0.8011 0.7818 3.6650 1.0033 1.0030 1.0002 1.8040 0.7415 0.7474 0.7596 0.7602 0.7817 1.6683 0.7915 1.6385 0.8068 0.7615 0.7978 1.6946 0.7971 1.7020 0.7980 1.6689 0.7875 1.6478 0.8025 0.7707 1.6425 0.8124 0.7766 1.6422 0.8011 0.7818 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9387 0.9347 0.9635 0.7630 0.4737 0.5097 0.2604 0.2309 0.7571 0.7582 0.7489 0.6347 0.7570 0.1511 0.6308 0.6404 0.1729 0.1512 0.6179 0.1269 0.1767 0.6202 0.1323 0.1751 0.7411 0.1470 0.6730 0.7709 0.6657 0.7644 0.6675 0.7631 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013449599 -1010.513903579969 -8.04376 9.08116 1.03740 21.83940 -18.40404 3.43536 -0.06569 0.16138 0.09569 3.58986 9.12469 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:.8703,-1.7794,-.1378;-.0274,-2.8246,-.3496;.6779,-1.2477,1.1396;2.178,-2.2246,-.2794;.6322,-.7363,-1.1883;-.2172,-.1146,-1.1023;1.4437,-.1259,-1.3702;-2.6419,1.8541,1.6948;2.3784,3.478,.2704;-2.2636,-2.3452,-.8256;2.5773,.8203,-1.6008;2.3781,1.5592,-.9755;-1.3208,.7978,-1.0874;-.9702,1.6538,-1.4438;3.3698,.3929,-1.255;-1.5604,.9896,-.1504;1.7588,2.7856,.0194;1.3694,2.4381,.8633;-1.9079,1.2557,1.5179;-2.2109,.3514,1.7888;-3.0325,-1.7856,-.6701;-2.7653,-.9295,-1.0256;-.1929,3.1036,-1.9029;.5018,3.1098,-1.2129;.2787,2.8717,-2.7086;-2.6349,-1.2635,2.0069;-2.8213,-1.4982,1.0733;-1.7856,-1.6782,2.1889;.6665,1.8158,2.2435;-.2779,1.6635,2.03;1.0344,.9288,2.3212; 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 1085.4248073374 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 1.967e-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 0.011 sec Total time needed 0.028 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:.8703,-1.7794,-.1378;-.0274,-2.8246,-.3496;.6779,-1.2477,1.1396;2.178,-2.2246,-.2794;.6322,-.7363,-1.1883;-.2172,-.1146,-1.1023;1.4437,-.1259,-1.3702;-2.6419,1.8541,1.6948;2.3784,3.478,.2704;-2.2636,-2.3452,-.8256;2.5773,.8203,-1.6008;2.3781,1.5592,-.9755;-1.3208,.7978,-1.0874;-.9702,1.6538,-1.4438;3.3698,.3929,-1.255;-1.5604,.9896,-.1504;1.7588,2.7856,.0194;1.3694,2.4381,.8633;-1.9079,1.2557,1.5179;-2.2109,.3514,1.7888;-3.0325,-1.7856,-.6701;-2.7653,-.9295,-1.0256;-.1929,3.1036,-1.9029;.5018,3.1098,-1.2129;.2787,2.8717,-2.7086;-2.6349,-1.2635,2.0069;-2.8213,-1.4982,1.0733;-1.7856,-1.6782,2.1889;.6665,1.8158,2.2435;-.2779,1.6635,2.03;1.0344,.9288,2.3212; 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 2193 GEPOL Volume 1386.8908 GEPOL Surface-area 1020.4552 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60581145 1085.42480734 -2096.03061879 -3562.77031359 1466.73969480 -0.07907312 -2014.91781162 1004.31200017 2.00626679 60.999920153468 60.999920153468 121.999840306936 -64.262385181007 -5.531165809817 -69.793550990824 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 -681.6371 -681.6244 -681.5698 -531.0405 -530.5558 -530.4716 -530.4648 -530.4489 -530.3386 -530.2308 -530.2282 -530.2192 -192.2174 -35.6470 -34.3404 -34.3096 -31.3584 -30.7049 -30.6337 -30.4674 -30.3662 -30.2014 -30.0131 -29.8481 -29.7644 -17.6633 -17.1954 -16.4426 -16.4129 -16.2466 -16.1371 -16.0711 -16.0496 -15.9567 -15.9466 -15.8184 -15.2688 -14.9826 -13.5739 -13.3421 -13.2638 -12.9348 -12.8892 -12.6823 -12.5316 -12.4056 -12.2682 -12.1363 -12.0662 -11.8466 -11.5161 -11.4935 -11.2679 -10.4170 -10.3860 -10.3278 -10.2791 -10.2416 -10.1070 -10.0869 -10.0452 2.6393 3.5107 4.1115 4.5812 4.8567 5.0721 5.2800 6.0894 6.6183 7.0221 7.5724 7.7992 8.0490 8.2417 8.4097 8.5894 9.0851 9.3172 9.6037 10.0721 10.1924 10.7662 11.5530 12.9433 14.0606 14.9254 21.8117 22.0911 22.5961 23.0007 23.2472 23.4839 23.7570 23.9128 24.3791 24.7222 25.1434 25.2006 25.2721 25.7927 26.0529 26.5680 26.6127 26.9254 27.3138 27.5453 27.7908 28.0906 28.2925 28.5788 28.7179 29.5091 29.8139 30.2095 30.4235 30.6807 30.7896 31.1979 31.6540 31.7818 32.0297 32.1502 32.3735 32.5607 32.7380 32.9568 33.2060 33.2674 33.6901 33.8046 34.0944 34.4379 34.8104 34.9048 35.2597 35.7745 36.3204 36.5155 37.1441 37.4163 37.7246 38.3647 38.5573 38.9281 39.5561 40.4665 41.2940 41.9532 45.1343 45.9248 46.0274 46.9280 47.4708 47.6412 47.9088 47.9497 47.9907 48.0986 48.1321 48.2148 48.2885 48.3103 48.3687 48.4478 48.4813 48.5532 48.6067 48.7017 48.7748 48.8807 49.0002 49.0383 49.1192 49.1454 49.2927 49.4805 50.1294 50.4914 51.5594 51.9273 52.2657 52.6022 53.0060 53.3410 53.4787 53.8458 54.3602 54.8365 55.7321 56.8135 60.5473 65.3274 66.7471 66.9929 67.8831 68.1747 68.4668 68.9514 69.2809 69.6610 70.1051 70.1982 72.1334 72.5159 73.8651 74.1537 74.2905 74.6389 75.1773 76.0382 76.4458 77.0863 80.6238 82.3565 88.0767 88.8381 89.0022 270.2978 687.1108 688.7882 690.7594 692.3017 693.7506 695.2037 696.1339 696.8312 699.1345 890.4297 891.1759 899.1850 -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 0.706300 -0.398648 -0.401934 -0.397137 -0.823776 0.526785 0.523790 0.475084 0.474109 0.464540 -0.904489 0.480899 -0.945158 0.471495 0.474956 0.475844 -0.900126 0.478605 -0.895821 0.476391 -0.883433 0.462699 -0.905166 0.467812 0.462646 -0.907621 0.461029 0.462092 -0.911105 0.470557 0.458780 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 4.2937 9.3986 9.4019 9.3971 8.8238 0.4732 0.4762 0.5249 0.5259 0.5355 8.9045 0.5191 8.9452 0.5285 0.5250 0.5242 8.9001 0.5214 8.8958 0.5236 8.8834 0.5373 8.9052 0.5322 0.5374 8.9076 0.5390 0.5379 8.9111 0.5294 0.5412 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 0.7063 -0.3986 -0.4019 -0.3971 -0.8238 0.5268 0.5238 0.4751 0.4741 0.4645 -0.9045 0.4809 -0.9452 0.4715 0.4750 0.4758 -0.9001 0.4786 -0.8958 0.4764 -0.8834 0.4627 -0.9052 0.4678 0.4626 -0.9076 0.4610 0.4621 -0.9111 0.4706 0.4588 3.6631 1.0025 1.0023 0.9994 1.8053 0.7414 0.7472 0.7596 0.7603 0.7823 1.6680 0.7917 1.6388 0.8068 0.7615 0.7975 1.6946 0.7968 1.7019 0.7977 1.6680 0.7879 1.6480 0.8026 0.7706 1.6435 0.8125 0.7761 1.6421 0.8009 0.7820 3.6631 1.0025 1.0023 0.9994 1.8053 0.7414 0.7472 0.7596 0.7603 0.7823 1.6680 0.7917 1.6388 0.8068 0.7615 0.7975 1.6946 0.7968 1.7019 0.7977 1.6680 0.7879 1.6480 0.8026 0.7706 1.6435 0.8125 0.7761 1.6421 0.8009 0.7820 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9363 0.9335 0.9630 0.7650 0.4733 0.5095 0.2607 0.2309 0.7571 0.7583 0.7482 0.6345 0.7573 0.1516 0.6305 0.6396 0.1733 0.1518 0.6169 0.1271 0.1774 0.6190 0.1325 0.1759 0.7406 0.1469 0.6730 0.7709 0.6659 0.7643 0.6670 0.7625 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013465541 -1010.513996866493 -7.97628 9.03208 1.05580 21.88338 -18.43901 3.44437 -0.09820 0.20533 0.10714 3.60415 9.16102 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:.8625,-1.7838,-.1297;-.0421,-2.8247,-.3425;.6725,-1.2521,1.1491;2.1667,-2.2414,-.271;.6331,-.7386,-1.1771;-.2169,-.1168,-1.0991;1.4458,-.13,-1.3571;-2.6275,1.8504,1.6898;2.3729,3.4907,.261;-2.2459,-2.3378,-.8247;2.5809,.8177,-1.5887;2.3787,1.5639,-.9724;-1.3201,.7968,-1.0881;-.9721,1.6536,-1.4464;3.3744,.3977,-1.2354;-1.5533,.9901,-.1494;1.7559,2.7957,.0104;1.3675,2.4473,.855;-1.8965,1.2467,1.5176;-2.2101,.3435,1.7844;-3.0182,-1.7806,-.6765;-2.7477,-.9238,-1.0281;-.2096,3.1128,-1.8966;.4913,3.1201,-1.2127;.2565,2.8881,-2.7075;-2.648,-1.2609,2.007;-2.8325,-1.4929,1.0729;-1.803,-1.6828,2.1922;.6812,1.8023,2.227;-.2646,1.6502,2.0183;1.0526,.9153,2.2899; 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 1086.0480507951 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 1.964e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8625,-1.7838,-.1297;-.0421,-2.8247,-.3425;.6725,-1.2521,1.1491;2.1667,-2.2414,-.271;.6331,-.7386,-1.1771;-.2169,-.1168,-1.0991;1.4458,-.13,-1.3571;-2.6275,1.8504,1.6898;2.3729,3.4907,.261;-2.2459,-2.3378,-.8247;2.5809,.8177,-1.5887;2.3787,1.5639,-.9724;-1.3201,.7968,-1.0881;-.9721,1.6536,-1.4464;3.3744,.3977,-1.2354;-1.5533,.9901,-.1494;1.7559,2.7957,.0104;1.3675,2.4473,.855;-1.8965,1.2467,1.5176;-2.2101,.3435,1.7844;-3.0182,-1.7806,-.6765;-2.7477,-.9238,-1.0281;-.2096,3.1128,-1.8966;.4913,3.1201,-1.2127;.2565,2.8881,-2.7075;-2.648,-1.2609,2.007;-2.8325,-1.4929,1.0729;-1.803,-1.6828,2.1922;.6812,1.8023,2.227;-.2646,1.6502,2.0183;1.0526,.9153,2.2899; 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 2195 GEPOL Volume 1386.3492 GEPOL Surface-area 1019.1872 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60623423 1086.04805080 -2096.65428502 -3563.99825340 1467.34396838 -0.07903665 -2014.91257457 1004.30634034 2.00627288 60.999922715087 60.999922715087 121.999845430174 -64.261680900763 -5.531358051918 -69.793038952681 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 -681.6423 -681.6305 -681.5732 -531.0486 -530.5534 -530.4765 -530.4542 -530.4470 -530.3421 -530.2366 -530.2314 -530.2225 -192.2303 -35.6441 -34.3360 -34.3116 -31.3687 -30.7088 -30.6328 -30.4596 -30.3641 -30.2012 -30.0189 -29.8441 -29.7621 -17.6790 -17.2087 -16.4339 -16.4031 -16.2427 -16.1348 -16.0730 -16.0538 -15.9604 -15.9457 -15.8140 -15.2701 -14.9784 -13.5802 -13.3464 -13.2683 -12.9421 -12.8898 -12.6852 -12.5287 -12.4117 -12.2687 -12.1425 -12.0651 -11.8467 -11.5197 -11.4927 -11.2714 -10.4185 -10.3862 -10.3270 -10.2751 -10.2396 -10.1108 -10.0861 -10.0461 2.6442 3.5188 4.1301 4.5737 4.8609 5.0764 5.2766 6.1089 6.6258 7.0306 7.5737 7.7912 8.0586 8.2561 8.4115 8.6030 9.0857 9.3315 9.6085 10.0914 10.1791 10.7686 11.5850 12.9245 14.0445 14.8971 21.8084 22.0873 22.6068 22.9947 23.2576 23.4725 23.7483 23.9139 24.3791 24.7044 25.1340 25.2047 25.2682 25.7910 26.0575 26.5875 26.6381 26.9183 27.3136 27.5442 27.7815 28.0953 28.2846 28.5752 28.7563 29.5076 29.8349 30.2606 30.4460 30.7005 30.7970 31.2050 31.6571 31.8044 32.0323 32.1570 32.3701 32.5617 32.7312 32.9517 33.1831 33.2389 33.7134 33.8069 34.0906 34.4542 34.7921 34.9180 35.2459 35.7660 36.3307 36.5205 37.1262 37.4293 37.7108 38.3709 38.5601 39.0497 39.6433 40.5695 41.3259 41.9861 45.1204 45.8949 46.0512 46.9467 47.4835 47.6341 47.9050 47.9425 47.9836 48.0948 48.1327 48.2167 48.2857 48.3072 48.3734 48.4565 48.4867 48.5539 48.6139 48.7007 48.7717 48.8782 48.9913 49.0248 49.1064 49.1419 49.2660 49.4756 50.1346 50.4755 51.5679 51.9759 52.2681 52.6009 53.0021 53.3386 53.4672 53.8174 54.3327 54.8255 55.7127 56.7990 60.6006 65.3625 66.7131 66.9550 67.9039 68.1646 68.4399 68.9310 69.3028 69.6774 70.0784 70.1866 72.1394 72.5417 73.8938 74.1694 74.2815 74.6658 75.2212 76.0534 76.4984 77.0906 80.6382 82.3699 88.0485 88.7988 88.9911 270.2832 687.1437 688.8112 690.8135 692.3248 693.7503 695.2187 696.1501 696.8561 699.1146 890.3914 891.1584 899.1557 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 0.707505 -0.399532 -0.402440 -0.397505 -0.822273 0.527056 0.524105 0.475033 0.474032 0.464269 -0.904911 0.480760 -0.945446 0.471592 0.474713 0.476085 -0.900370 0.478910 -0.896406 0.476650 -0.884840 0.462493 -0.905172 0.467753 0.462775 -0.906895 0.461229 0.462513 -0.911517 0.470976 0.458858 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 4.2925 9.3995 9.4024 9.3975 8.8223 0.4729 0.4759 0.5250 0.5260 0.5357 8.9049 0.5192 8.9454 0.5284 0.5253 0.5239 8.9004 0.5211 8.8964 0.5234 8.8848 0.5375 8.9052 0.5322 0.5372 8.9069 0.5388 0.5375 8.9115 0.5290 0.5411 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 0.7075 -0.3995 -0.4024 -0.3975 -0.8223 0.5271 0.5241 0.4750 0.4740 0.4643 -0.9049 0.4808 -0.9454 0.4716 0.4747 0.4761 -0.9004 0.4789 -0.8964 0.4766 -0.8848 0.4625 -0.9052 0.4678 0.4628 -0.9069 0.4612 0.4625 -0.9115 0.4710 0.4589 3.6613 1.0018 1.0018 0.9989 1.8072 0.7412 0.7472 0.7596 0.7604 0.7834 1.6673 0.7919 1.6393 0.8068 0.7616 0.7971 1.6946 0.7964 1.7013 0.7974 1.6665 0.7886 1.6482 0.8027 0.7704 1.6450 0.8124 0.7757 1.6420 0.8005 0.7825 3.6613 1.0018 1.0018 0.9989 1.8072 0.7412 0.7472 0.7596 0.7604 0.7834 1.6673 0.7919 1.6393 0.8068 0.7616 0.7971 1.6946 0.7964 1.7013 0.7974 1.6665 0.7886 1.6482 0.8027 0.7704 1.6450 0.8124 0.7757 1.6420 0.8005 0.7825 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9331 0.9320 0.9628 0.7675 0.4727 0.5095 0.2610 0.2306 0.7571 0.7583 0.7470 0.6341 0.7576 0.1524 0.6300 0.6385 0.1737 0.1525 0.6155 0.1275 0.1783 0.6172 0.1326 0.1775 0.7398 0.1466 0.6728 0.7709 0.6661 0.7642 0.6664 0.7616 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013490480 -1010.514100330987 -7.89027 8.96148 1.07121 21.95833 -18.47913 3.47919 -0.18375 0.27209 0.08834 3.64144 9.25581 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:.8385,-1.7987,-.1018;-.0937,-2.8192,-.3192;.659,-1.2693,1.1815;2.1295,-2.2988,-.2422;.6404,-.7446,-1.1397;-.2094,-.1194,-1.086;1.4586,-.1432,-1.3105;-2.5801,1.8404,1.674;2.3509,3.5347,.2294;-2.1944,-2.3142,-.8166;2.5948,.8095,-1.5489;2.3775,1.5844,-.9698;-1.3155,.7913,-1.089;-.9814,1.6547,-1.4478;3.3887,.4162,-1.1642;-1.5358,.9822,-.145;1.7428,2.8317,-.021;1.3715,2.4639,.8258;-1.8592,1.2202,1.5164;-2.2032,.3218,1.7753;-2.9788,-1.7626,-.7052;-2.6886,-.9021,-1.0354;-.2658,3.1405,-1.8782;.4559,3.1512,-1.215;.182,2.9443,-2.7081;-2.6939,-1.25,1.9998;-2.8591,-1.4813,1.062;-1.8688,-1.7013,2.2125;.7302,1.7571,2.1748;-.2208,1.6074,1.9848;1.1126,.8696,2.1791; 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 1087.8773220588 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 1.954e-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 0.017 sec Total time needed 0.034 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:.8385,-1.7987,-.1018;-.0937,-2.8192,-.3192;.659,-1.2693,1.1815;2.1295,-2.2988,-.2422;.6404,-.7446,-1.1397;-.2094,-.1194,-1.086;1.4586,-.1432,-1.3105;-2.5801,1.8404,1.674;2.3509,3.5347,.2294;-2.1944,-2.3142,-.8166;2.5948,.8095,-1.5489;2.3775,1.5844,-.9698;-1.3155,.7913,-1.089;-.9814,1.6547,-1.4478;3.3887,.4162,-1.1642;-1.5358,.9822,-.145;1.7428,2.8317,-.021;1.3715,2.4639,.8258;-1.8592,1.2202,1.5164;-2.2032,.3218,1.7753;-2.9788,-1.7626,-.7052;-2.6886,-.9021,-1.0354;-.2658,3.1405,-1.8782;.4559,3.1512,-1.215;.182,2.9443,-2.7081;-2.6939,-1.25,1.9998;-2.8591,-1.4813,1.062;-1.8688,-1.7013,2.2125;.7302,1.7571,2.1748;-.2208,1.6074,1.9848;1.1126,.8696,2.1791; 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 2176 GEPOL Volume 1384.1230 GEPOL Surface-area 1015.1296 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60743191 1087.87732206 -2098.48475397 -3567.59025463 1469.10550066 -0.07938244 -2014.87574273 1004.26831081 2.00631218 60.999928101887 60.999928101887 121.999856203774 -64.256870553728 -5.531823859062 -69.788694412790 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 -681.6493 -681.5766 -531.0841 -530.5423 -530.4774 -530.4428 -530.4224 -530.3511 -530.2774 -530.2333 -530.2329 -192.2656 -35.6422 -34.3336 -34.3182 -31.3948 -30.7135 -30.6214 -30.4305 -30.3468 -30.1857 -30.0248 -29.8236 -29.7480 -17.7234 -17.2430 -16.4128 -16.3773 -16.2152 -16.1401 -16.0756 -16.0467 -15.9649 -15.9301 -15.7881 -15.2737 -14.9734 -13.5990 -13.3587 -13.2779 -12.9684 -12.8946 -12.6810 -12.5209 -12.4309 -12.2762 -12.1587 -12.0526 -11.8470 -11.5318 -11.4881 -11.2811 -10.4201 -10.3852 -10.3194 -10.2666 -10.2318 -10.1204 -10.0810 -10.0464 2.6559 3.5345 4.1927 4.5398 4.8714 5.0824 5.2633 6.1666 6.6520 7.0605 7.5832 7.7578 8.0767 8.2947 8.4112 8.6623 9.0811 9.3500 9.6310 10.1090 10.1448 10.7878 11.6689 12.8878 13.9851 14.8197 21.7809 22.0725 22.6387 22.9915 23.2868 23.4437 23.7192 23.9375 24.3894 24.6461 25.1021 25.2035 25.2777 25.7767 26.0633 26.6296 26.7029 26.9441 27.2893 27.5502 27.7544 28.0969 28.2618 28.5791 28.8568 29.4949 29.8974 30.3716 30.5360 30.7348 30.8606 31.2383 31.6381 31.8895 32.0703 32.1632 32.3414 32.5579 32.7059 32.9369 33.1097 33.1674 33.7777 33.8117 34.0684 34.5302 34.7387 34.9434 35.2142 35.7435 36.3238 36.5317 37.0791 37.4614 37.6059 38.3657 38.6278 39.3886 39.9334 40.8365 41.5036 42.0459 45.0660 45.8337 46.1247 47.0074 47.5151 47.6080 47.8798 47.9273 47.9817 48.0897 48.1352 48.2258 48.2727 48.3061 48.3800 48.4902 48.5084 48.5708 48.6521 48.7111 48.7701 48.8828 48.9279 48.9863 49.0697 49.1529 49.2474 49.4714 50.1530 50.4382 51.5999 52.1240 52.2678 52.6020 53.0032 53.3221 53.4182 53.7796 54.2617 54.8003 55.6586 56.7589 60.7318 65.5219 66.6309 66.8500 67.9279 68.1054 68.3667 68.8391 69.3457 69.6776 69.9904 70.1560 72.1918 72.5521 73.8963 74.1194 74.1911 74.7347 75.3450 76.1162 76.6132 77.1205 80.6776 82.3980 87.9701 88.7086 88.9740 270.2442 687.2416 688.8702 691.0021 692.3851 693.7606 695.2547 696.1933 696.9451 699.0801 890.3051 891.0975 899.0731 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 0.711687 -0.401759 -0.403307 -0.398328 -0.819559 0.527756 0.524927 0.474899 0.473992 0.463255 -0.905677 0.480126 -0.946120 0.472230 0.474182 0.476969 -0.900605 0.479269 -0.897468 0.477617 -0.889537 0.461718 -0.905340 0.467823 0.462880 -0.904918 0.461233 0.463881 -0.913005 0.471691 0.459488 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 4.2883 9.4018 9.4033 9.3983 8.8196 0.4722 0.4751 0.5251 0.5260 0.5367 8.9057 0.5199 8.9461 0.5278 0.5258 0.5230 8.9006 0.5207 8.8975 0.5224 8.8895 0.5383 8.9053 0.5322 0.5371 8.9049 0.5388 0.5361 8.9130 0.5283 0.5405 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 0.7117 -0.4018 -0.4033 -0.3983 -0.8196 0.5278 0.5249 0.4749 0.4740 0.4633 -0.9057 0.4801 -0.9461 0.4722 0.4742 0.4770 -0.9006 0.4793 -0.8975 0.4776 -0.8895 0.4617 -0.9053 0.4678 0.4629 -0.9049 0.4612 0.4639 -0.9130 0.4717 0.4595 3.6550 1.0004 1.0015 0.9978 1.8103 0.7404 0.7469 0.7596 0.7605 0.7870 1.6659 0.7928 1.6414 0.8064 0.7617 0.7957 1.6951 0.7955 1.7005 0.7964 1.6612 0.7911 1.6483 0.8027 0.7701 1.6488 0.8125 0.7738 1.6413 0.7997 0.7837 3.6550 1.0004 1.0015 0.9978 1.8103 0.7404 0.7469 0.7596 0.7605 0.7870 1.6659 0.7928 1.6414 0.8064 0.7617 0.7957 1.6951 0.7955 1.7005 0.7964 1.6612 0.7911 1.6483 0.8027 0.7701 1.6488 0.8125 0.7738 1.6413 0.7997 0.7837 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9232 0.9283 0.9626 0.7734 0.4706 0.5089 0.2621 0.2305 0.7571 0.7582 0.7427 0.6331 0.7585 0.1546 0.6284 0.6344 0.1749 0.1553 0.6119 0.1286 0.1808 0.6126 0.1327 0.1811 0.7366 0.1461 0.6718 0.7710 0.6665 0.7639 0.6651 0.7579 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013571045 -1010.514182761877 -7.60261 8.74515 1.14253 22.19172 -18.60924 3.58249 -0.44667 0.51228 0.06561 3.76084 9.55928 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:.8446,-1.7964,-.1051;-.0842,-2.8172,-.324;.6634,-1.2703,1.178;2.1372,-2.2868,-.2462;.6414,-.7428,-1.1452;-.2083,-.1177,-1.0862;1.4586,-.1391,-1.3171;-2.5871,1.8433,1.6797;2.3532,3.5285,.2319;-2.2064,-2.3176,-.8179;2.5937,.8112,-1.5532;2.3769,1.5793,-.968;-1.3137,.7911,-1.0865;-.9801,1.6536,-1.4461;3.3843,.412,-1.172;-1.5391,.9817,-.1441;1.743,2.8276,-.019;1.3719,2.4596,.8271;-1.8659,1.2259,1.5175;-2.2023,.3279,1.7798;-2.9877,-1.7646,-.7018;-2.7027,-.9054,-1.038;-.2583,3.1341,-1.8831;.4587,3.1442,-1.2157;.1936,2.9368,-2.7101;-2.6868,-1.2519,1.9988;-2.8545,-1.483,1.0606;-1.8598,-1.6995,2.2075;.7247,1.7625,2.1819;-.2259,1.6132,1.9912;1.1024,.8762,2.197; 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 1087.7286701261 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 1.954e-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 0.013 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" 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:.8446,-1.7964,-.1051;-.0842,-2.8172,-.324;.6634,-1.2703,1.178;2.1372,-2.2868,-.2462;.6414,-.7428,-1.1452;-.2083,-.1177,-1.0862;1.4586,-.1391,-1.3171;-2.5871,1.8433,1.6797;2.3532,3.5285,.2319;-2.2064,-2.3176,-.8179;2.5937,.8112,-1.5532;2.3769,1.5793,-.968;-1.3137,.7911,-1.0865;-.9801,1.6536,-1.4461;3.3843,.412,-1.172;-1.5391,.9817,-.1441;1.743,2.8276,-.019;1.3719,2.4596,.8271;-1.8659,1.2259,1.5175;-2.2023,.3279,1.7798;-2.9877,-1.7646,-.7018;-2.7027,-.9054,-1.038;-.2583,3.1341,-1.8831;.4587,3.1442,-1.2157;.1936,2.9368,-2.7101;-2.6868,-1.2519,1.9988;-2.8545,-1.483,1.0606;-1.8598,-1.6995,2.2075;.7247,1.7625,2.1819;-.2259,1.6132,1.9912;1.1024,.8762,2.197; 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 2180 GEPOL Volume 1384.2168 GEPOL Surface-area 1015.6285 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60729018 1087.72867013 -2098.33596030 -3567.30414644 1468.96818614 -0.07920869 -2014.91080355 1004.30351337 2.00627676 60.999924056900 60.999924056900 121.999848113800 -64.261145096684 -5.532041151412 -69.793186248096 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 -681.6663 -681.6459 -681.5783 -531.0651 -530.5444 -530.4786 -530.4457 -530.4299 -530.3483 -530.2632 -530.2334 -530.2294 -192.2494 -35.6529 -34.3433 -34.3215 -31.3837 -30.7189 -30.6334 -30.4442 -30.3583 -30.2013 -30.0254 -29.8359 -29.7579 -17.7110 -17.2293 -16.4340 -16.3967 -16.2263 -16.1489 -16.0811 -16.0616 -15.9621 -15.9421 -15.8047 -15.2762 -14.9846 -13.5980 -13.3612 -13.2771 -12.9622 -12.8991 -12.6822 -12.5241 -12.4274 -12.2726 -12.1547 -12.0583 -11.8499 -11.5298 -11.4905 -11.2782 -10.4214 -10.3883 -10.3257 -10.2680 -10.2352 -10.1167 -10.0879 -10.0465 2.6580 3.5360 4.1881 4.5510 4.8758 5.0849 5.2737 6.1608 6.6554 7.0552 7.5853 7.7754 8.0817 8.2946 8.4235 8.6619 9.0945 9.3503 9.6352 10.1090 10.1632 10.7925 11.6447 12.9132 14.0211 14.8611 21.7842 22.0753 22.6330 22.9969 23.2767 23.4541 23.7283 23.9349 24.3923 24.6608 25.1121 25.2118 25.2790 25.7802 26.0702 26.6246 26.6972 26.9408 27.2945 27.5466 27.7713 28.0972 28.2611 28.5778 28.8318 29.5017 29.8804 30.3655 30.5051 30.7281 30.8526 31.2279 31.6429 31.8828 32.0653 32.1585 32.3520 32.5519 32.7153 32.9409 33.1188 33.1853 33.7664 33.8103 34.0727 34.5217 34.7486 34.9366 35.2225 35.7544 36.3302 36.5331 37.0912 37.4564 37.6321 38.3479 38.6283 39.3315 39.8871 40.7951 41.4721 42.0379 45.0869 45.8965 46.1125 46.9988 47.5141 47.6167 47.8983 47.9294 47.9796 48.0902 48.1303 48.2159 48.2772 48.3011 48.3742 48.4771 48.5001 48.5657 48.6438 48.7012 48.7746 48.8868 48.9522 49.0182 49.0779 49.1510 49.2535 49.4739 50.1629 50.4538 51.5888 52.1042 52.2801 52.6130 53.0100 53.3271 53.4323 53.7839 54.2827 54.8039 55.6735 56.7809 60.6941 65.5030 66.6783 66.9158 67.9590 68.1490 68.4276 68.8884 69.3481 69.6947 70.0306 70.1750 72.2160 72.5650 73.9220 74.1552 74.2637 74.7343 75.3261 76.1289 76.5894 77.1533 80.7085 82.3956 88.0312 88.7791 88.9966 270.2868 687.2284 688.8628 690.9645 692.3908 693.7638 695.2520 696.1882 696.9373 699.1080 890.3598 891.1315 899.1211 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 0.709401 -0.400732 -0.402593 -0.397077 -0.820823 0.527544 0.524595 0.475032 0.474086 0.463556 -0.905560 0.480335 -0.946132 0.472196 0.474310 0.476953 -0.900514 0.479317 -0.897210 0.477432 -0.888648 0.461967 -0.905428 0.467871 0.462868 -0.905550 0.461181 0.463484 -0.912771 0.471569 0.459340 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 4.2906 9.4007 9.4026 9.3971 8.8208 0.4725 0.4754 0.5250 0.5259 0.5364 8.9056 0.5197 8.9461 0.5278 0.5257 0.5230 8.9005 0.5207 8.8972 0.5226 8.8886 0.5380 8.9054 0.5321 0.5371 8.9056 0.5388 0.5365 8.9128 0.5284 0.5407 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 0.7094 -0.4007 -0.4026 -0.3971 -0.8208 0.5275 0.5246 0.4750 0.4741 0.4636 -0.9056 0.4803 -0.9461 0.4722 0.4743 0.4770 -0.9005 0.4793 -0.8972 0.4774 -0.8886 0.4620 -0.9054 0.4679 0.4629 -0.9056 0.4612 0.4635 -0.9128 0.4716 0.4593 3.6580 1.0012 1.0022 0.9993 1.8086 0.7405 0.7470 0.7595 0.7605 0.7862 1.6660 0.7927 1.6407 0.8065 0.7616 0.7959 1.6952 0.7955 1.7007 0.7967 1.6623 0.7905 1.6481 0.8027 0.7702 1.6476 0.8125 0.7742 1.6414 0.7998 0.7835 3.6580 1.0012 1.0022 0.9993 1.8086 0.7405 0.7470 0.7595 0.7605 0.7862 1.6660 0.7927 1.6407 0.8065 0.7616 0.7959 1.6952 0.7955 1.7007 0.7967 1.6623 0.7905 1.6481 0.8027 0.7702 1.6476 0.8125 0.7742 1.6414 0.7998 0.7835 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9259 0.9298 0.9640 0.7713 0.4709 0.5090 0.2620 0.2307 0.7570 0.7581 0.7434 0.6332 0.7583 0.1544 0.6286 0.6350 0.1748 0.1548 0.6127 0.1285 0.1800 0.6140 0.1324 0.1801 0.7371 0.1464 0.6718 0.7710 0.6662 0.7641 0.6657 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013558051 -1010.514284229725 -7.67077 8.79557 1.12481 22.14816 -18.58444 3.56371 -0.40397 0.48102 0.07705 3.73780 9.50074 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:.8425,-1.8033,-.0901;-.1021,-2.8065,-.3157;.6674,-1.2869,1.1961;2.1274,-2.3051,-.2337;.6512,-.7428,-1.1279;-.1977,-.1147,-1.0738;1.4706,-.1393,-1.2954;-2.5645,1.8464,1.6829;2.3384,3.5494,.2113;-2.199,-2.3073,-.8125;2.6042,.8074,-1.5303;2.3741,1.5868,-.9672;-1.3042,.7851,-1.078;-.9837,1.6496,-1.4427;3.386,.4179,-1.1254;-1.5309,.9745,-.1356;1.7306,2.8464,-.0398;1.374,2.4641,.8064;-1.8518,1.2203,1.5227;-2.1978,.3274,1.7832;-2.9824,-1.7544,-.7192;-2.6918,-.8952,-1.0501;-.2864,3.1386,-1.8819;.437,3.1502,-1.2219;.1597,2.9649,-2.7181;-2.7076,-1.2491,1.9869;-2.8653,-1.4788,1.0449;-1.8931,-1.7129,2.209;.7527,1.7378,2.1615;-.2013,1.5935,1.984;1.1282,.8527,2.1423; 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 1088.4887853224 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 1.942e-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:.8425,-1.8033,-.0901;-.1021,-2.8065,-.3157;.6674,-1.2869,1.1961;2.1274,-2.3051,-.2337;.6512,-.7428,-1.1279;-.1977,-.1147,-1.0738;1.4706,-.1393,-1.2954;-2.5645,1.8464,1.6829;2.3384,3.5494,.2113;-2.199,-2.3073,-.8125;2.6042,.8074,-1.5303;2.3741,1.5868,-.9672;-1.3042,.7851,-1.078;-.9837,1.6496,-1.4427;3.386,.4179,-1.1254;-1.5309,.9745,-.1356;1.7306,2.8464,-.0398;1.374,2.4641,.8064;-1.8518,1.2203,1.5227;-2.1978,.3274,1.7832;-2.9824,-1.7544,-.7192;-2.6918,-.8952,-1.0501;-.2864,3.1386,-1.8819;.437,3.1502,-1.2219;.1597,2.9649,-2.7181;-2.7076,-1.2491,1.9869;-2.8653,-1.4788,1.0449;-1.8931,-1.7129,2.209;.7527,1.7378,2.1615;-.2013,1.5935,1.984;1.1282,.8527,2.1423; 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 2179 GEPOL Volume 1383.2165 GEPOL Surface-area 1014.4045 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60770252 1088.48878532 -2099.09648784 -3568.79332930 1469.69684146 -0.07945104 -2014.93257519 1004.32487267 2.00625577 60.999915800666 60.999915800666 121.999831601333 -64.264014472309 -5.532600154555 -69.796614626864 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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-0.905737 0.468171 0.462798 -0.905618 0.460615 0.463377 -0.913170 0.471131 0.459647 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 4.2916 9.4001 9.4016 9.3946 8.8227 0.4725 0.4759 0.5248 0.5256 0.5366 8.9055 0.5197 8.9465 0.5273 0.5255 0.5225 8.9000 0.5209 8.8970 0.5223 8.8900 0.5381 8.9057 0.5318 0.5372 8.9056 0.5394 0.5366 8.9132 0.5289 0.5404 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 0.7084 -0.4001 -0.4016 -0.3946 -0.8227 0.5275 0.5241 0.4752 0.4744 0.4634 -0.9055 0.4803 -0.9465 0.4727 0.4745 0.4775 -0.9000 0.4791 -0.8970 0.4777 -0.8900 0.4619 -0.9057 0.4682 0.4628 -0.9056 0.4606 0.4634 -0.9132 0.4711 0.4596 3.6587 1.0020 1.0038 1.0025 1.8058 0.7401 0.7473 0.7593 0.7602 0.7871 1.6660 0.7931 1.6408 0.8063 0.7613 0.7955 1.6963 0.7957 1.7010 0.7966 1.6609 0.7913 1.6478 0.8024 0.7702 1.6471 0.8130 0.7739 1.6412 0.8001 0.7841 3.6587 1.0020 1.0038 1.0025 1.8058 0.7401 0.7473 0.7593 0.7602 0.7871 1.6660 0.7931 1.6408 0.8063 0.7613 0.7955 1.6963 0.7957 1.7010 0.7966 1.6609 0.7913 1.6478 0.8024 0.7702 1.6471 0.8130 0.7739 1.6412 0.8001 0.7841 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9248 0.9301 0.9675 0.7694 0.4703 0.5085 0.2622 0.2314 0.7568 0.7578 0.7421 0.6330 0.7582 0.1550 0.6277 0.6335 0.1754 0.1556 0.6130 0.1290 0.1797 0.6149 0.1315 0.1791 0.7361 0.1471 0.6710 0.7713 0.6661 0.7647 0.6670 0.7568 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013586232 -1010.514396183879 -7.62577 8.76674 1.14097 22.24172 -18.62368 3.61804 -0.52359 0.59597 0.07238 3.79437 9.64453 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:.8413,-1.8074,-.0796;-.1143,-2.7999,-.3052;.6719,-1.2922,1.2075;2.1212,-2.3194,-.2252;.6574,-.743,-1.1163;-.1913,-.1132,-1.0646;1.4787,-.1403,-1.2809;-2.5485,1.8499,1.6898;2.3271,3.5628,.1965;-2.1971,-2.301,-.8128;2.6128,.8044,-1.5135;2.3734,1.5946,-.9682;-1.2986,.7814,-1.0717;-.9865,1.6475,-1.4404;3.389,.4226,-1.0891;-1.5259,.9711,-.1293;1.7188,2.8599,-.0535;1.3754,2.4676,.7934;-1.8418,1.2171,1.5287;-2.1962,.3264,1.7848;-2.9812,-1.7475,-.7308;-2.6859,-.8878,-1.0571;-.3053,3.1413,-1.8859;.4187,3.1575,-1.2266;.1405,2.9768,-2.7232;-2.7201,-1.2509,1.978;-2.8751,-1.4744,1.0341;-1.9111,-1.7223,2.202;.7732,1.7198,2.1502;-.1829,1.5823,1.9803;1.1469,.833,2.1004; 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 1088.7540606265 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 1.935e-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 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.8413,-1.8074,-.0796;-.1143,-2.7999,-.3052;.6719,-1.2922,1.2075;2.1212,-2.3194,-.2252;.6574,-.743,-1.1163;-.1913,-.1132,-1.0646;1.4787,-.1403,-1.2809;-2.5485,1.8499,1.6898;2.3271,3.5628,.1965;-2.1971,-2.301,-.8128;2.6128,.8044,-1.5135;2.3734,1.5946,-.9682;-1.2986,.7814,-1.0717;-.9865,1.6475,-1.4404;3.389,.4226,-1.0891;-1.5259,.9711,-.1293;1.7188,2.8599,-.0535;1.3754,2.4676,.7934;-1.8418,1.2171,1.5287;-2.1962,.3264,1.7848;-2.9812,-1.7475,-.7308;-2.6859,-.8878,-1.0571;-.3053,3.1413,-1.8859;.4187,3.1575,-1.2266;.1405,2.9768,-2.7232;-2.7201,-1.2509,1.978;-2.8751,-1.4744,1.0341;-1.9111,-1.7223,2.202;.7732,1.7198,2.1502;-.1829,1.5823,1.9803;1.1469,.833,2.1004; 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 2173 GEPOL Volume 1383.0481 GEPOL Surface-area 1013.8725 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1010.60793697 1088.75406063 -2099.36199759 -3569.29678994 1469.93479234 -0.07976819 -2014.92423431 1004.31629734 2.00626460 60.999915336234 60.999915336234 121.999830672469 -64.262999979481 -5.532618827722 -69.795618807203 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 -681.6782 -681.6562 -681.5934 -531.0266 -530.5461 -530.4795 -530.4610 -530.4087 -530.3535 -530.2510 -530.2337 -530.2171 -192.2380 -35.6841 -34.3783 -34.3390 -31.3510 -30.7185 -30.6400 -30.4402 -30.3594 -30.1947 -30.0163 -29.8399 -29.7587 -17.7039 -17.2043 -16.4588 -16.4174 -16.2165 -16.1717 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47.6211 47.9137 47.9497 47.9883 48.1000 48.1367 48.2103 48.2773 48.2998 48.3663 48.4882 48.5078 48.5819 48.6663 48.7036 48.7860 48.9034 48.9281 49.0673 49.0889 49.1851 49.2844 49.4845 50.2227 50.4608 51.5933 52.2002 52.3104 52.6579 53.0541 53.3310 53.3992 53.7981 54.2980 54.7989 55.6639 56.7976 60.6514 65.6240 66.7329 67.0212 67.9851 68.2034 68.4224 68.8300 69.3499 69.6995 70.0090 70.1651 72.3179 72.5991 73.9396 74.1590 74.3302 74.6987 75.2898 76.0896 76.5371 77.2874 80.8464 82.3987 88.1577 88.8712 89.0694 270.3502 687.2843 688.8822 691.0401 692.4372 693.7748 695.2368 696.1537 696.9966 699.1781 890.4474 891.1640 899.1952 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 0.709025 -0.399751 -0.401260 -0.393814 -0.824146 0.527559 0.523908 0.475267 0.474582 0.463264 -0.905211 0.480103 -0.946088 0.472974 0.474620 0.477602 -0.899560 0.478798 -0.896678 0.477637 -0.890682 0.461777 -0.905893 0.468358 0.462834 -0.905959 0.460405 0.463375 -0.913628 0.470738 0.459843 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 4.2910 9.3998 9.4013 9.3938 8.8241 0.4724 0.4761 0.5247 0.5254 0.5367 8.9052 0.5199 8.9461 0.5270 0.5254 0.5224 8.8996 0.5212 8.8967 0.5224 8.8907 0.5382 8.9059 0.5316 0.5372 8.9060 0.5396 0.5366 8.9136 0.5293 0.5402 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 0.7090 -0.3998 -0.4013 -0.3938 -0.8241 0.5276 0.5239 0.4753 0.4746 0.4633 -0.9052 0.4801 -0.9461 0.4730 0.4746 0.4776 -0.8996 0.4788 -0.8967 0.4776 -0.8907 0.4618 -0.9059 0.4684 0.4628 -0.9060 0.4604 0.4634 -0.9136 0.4707 0.4598 3.6575 1.0026 1.0045 1.0038 1.8039 0.7397 0.7474 0.7593 0.7601 0.7876 1.6665 0.7934 1.6417 0.8061 0.7612 0.7954 1.6972 0.7960 1.7013 0.7967 1.6602 0.7918 1.6477 0.8022 0.7702 1.6464 0.8134 0.7738 1.6407 0.8004 0.7847 3.6575 1.0026 1.0045 1.0038 1.8039 0.7397 0.7474 0.7593 0.7601 0.7876 1.6665 0.7934 1.6417 0.8061 0.7612 0.7954 1.6972 0.7960 1.7013 0.7967 1.6602 0.7918 1.6477 0.8022 0.7702 1.6464 0.8134 0.7738 1.6407 0.8004 0.7847 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9242 0.9290 0.9689 0.7684 0.4695 0.5082 0.2625 0.2318 0.7568 0.7577 0.7415 0.6331 0.7582 0.1553 0.6273 0.6329 0.1756 0.1560 0.6136 0.1291 0.1794 0.6159 0.1306 0.1782 0.7353 0.1474 0.6707 0.7713 0.6660 0.7649 0.6682 0.7552 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013603471 -1010.514430473285 -7.59850 8.75026 1.15176 22.30129 -18.64084 3.66045 -0.62043 0.67482 0.05439 3.83776 9.75481 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:.8409,-1.8098,-.071;-.124,-2.7942,-.2922;.679,-1.2905,1.2158;2.1164,-2.3331,-.2188;.6628,-.7435,-1.1076;-.1869,-.1132,-1.0576;1.4858,-.1412,-1.2684;-2.5356,1.8534,1.6996;2.3163,3.5747,.1836;-2.2007,-2.2954,-.817;2.6195,.8033,-1.4979;2.3738,1.599,-.9638;-1.2949,.7771,-1.0645;-.9887,1.6427,-1.4399;3.392,.4279,-1.06;-1.5186,.9707,-.1218;1.7077,2.8715,-.0652;1.3754,2.4726,.782;-1.8332,1.2154,1.5372;-2.1953,.326,1.7866;-2.9848,-1.7399,-.7438;-2.6812,-.8788,-1.061;-.3214,3.1407,-1.8912;.4064,3.1637,-1.2353;.1216,2.9824,-2.7309;-2.7296,-1.2541,1.9667;-2.8822,-1.4726,1.0218;-1.9248,-1.7322,2.1926;.792,1.7047,2.1399;-.166,1.5712,1.9804;1.1629,.8181,2.0735; 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 1088.9104291171 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 1.929e-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 0.011 sec Total time needed 0.028 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:.8409,-1.8098,-.071;-.124,-2.7942,-.2922;.679,-1.2905,1.2158;2.1164,-2.3331,-.2188;.6628,-.7435,-1.1076;-.1869,-.1132,-1.0576;1.4858,-.1412,-1.2684;-2.5356,1.8534,1.6996;2.3163,3.5747,.1836;-2.2007,-2.2954,-.817;2.6195,.8033,-1.4979;2.3738,1.599,-.9638;-1.2949,.7771,-1.0645;-.9887,1.6427,-1.4399;3.392,.4279,-1.06;-1.5186,.9707,-.1218;1.7077,2.8715,-.0652;1.3754,2.4726,.782;-1.8332,1.2154,1.5372;-2.1953,.326,1.7866;-2.9848,-1.7399,-.7438;-2.6812,-.8788,-1.061;-.3214,3.1407,-1.8912;.4064,3.1637,-1.2353;.1216,2.9824,-2.7309;-2.7296,-1.2541,1.9667;-2.8822,-1.4726,1.0218;-1.9248,-1.7322,2.1926;.792,1.7047,2.1399;-.166,1.5712,1.9804;1.1629,.8181,2.0735; 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 2169 GEPOL Volume 1383.0963 GEPOL Surface-area 1013.4601 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60808783 1088.91042912 -2099.51851695 -3569.60096733 1470.08245038 -0.07999103 -2014.91720848 1004.30912065 2.00627194 60.999915309791 60.999915309791 121.999830619581 -64.262060837290 -5.532560722351 -69.794621559641 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 -681.6838 -681.6598 -681.5964 -531.0231 -530.5465 -530.4835 -530.4666 -530.4081 -530.3624 -530.2472 -530.2234 -530.2198 -192.2436 -35.6851 -34.3807 -34.3420 -31.3443 -30.7140 -30.6439 -30.4375 -30.3563 -30.1913 -30.0143 -29.8438 -29.7595 -17.6988 -17.2023 -16.4602 -16.4171 -16.2123 -16.1700 -16.0896 -16.0560 -15.9667 -15.9445 -15.8022 -15.2851 -15.0230 -13.6030 -13.3790 -13.2799 -12.9709 -12.9223 -12.6633 -12.5257 -12.4370 -12.2673 -12.1599 -12.0410 -11.8634 -11.5467 -11.4943 -11.2652 -10.4201 -10.3930 -10.3294 -10.2613 -10.2279 -10.1108 -10.0870 -10.0448 2.6690 3.5433 4.2530 4.5142 4.8896 5.1125 5.2980 6.2019 6.6844 7.0669 7.5830 7.7717 8.0822 8.3362 8.4521 8.7875 9.0996 9.3250 9.6468 10.0499 10.1990 10.8502 11.6399 12.9743 14.0473 14.8966 21.7556 22.0833 22.6644 23.0239 23.2877 23.4588 23.7060 23.9558 24.4276 24.6508 25.1108 25.2320 25.3095 25.7600 26.0865 26.6717 26.7213 26.9930 27.2572 27.5403 27.7621 28.0666 28.2677 28.6153 28.8568 29.5024 29.8991 30.4412 30.5522 30.7687 30.9595 31.2415 31.6052 31.9519 32.0922 32.1456 32.3476 32.5291 32.6901 32.9149 33.0332 33.1710 33.7756 33.8092 34.0350 34.5704 34.7389 34.9281 35.2174 35.7155 36.3102 36.5175 37.0335 37.4426 37.5829 38.2365 38.7241 39.5219 40.2845 40.8893 41.6386 42.0447 45.0924 46.0241 46.1263 47.0246 47.5562 47.6143 47.9095 47.9533 47.9866 48.1040 48.1355 48.2051 48.2732 48.3056 48.3656 48.4963 48.5134 48.5892 48.6689 48.7037 48.7848 48.8964 48.9177 49.0623 49.0755 49.1929 49.2770 49.4807 50.2324 50.4599 51.6016 52.2348 52.3055 52.6686 53.0585 53.3297 53.3895 53.8115 54.3066 54.8054 55.6579 56.7985 60.6364 65.6398 66.7386 67.0104 67.9863 68.2173 68.4259 68.7966 69.3228 69.6885 69.9832 70.1453 72.3000 72.5880 73.9187 74.1669 74.3262 74.6600 75.2272 76.0449 76.4985 77.2910 80.8542 82.3983 88.1653 88.8596 89.0590 270.3350 687.2851 688.8850 691.0477 692.4433 693.7760 695.2108 696.1322 696.9965 699.1842 890.4411 891.1613 899.1987 -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 0.710110 -0.399629 -0.401588 -0.393862 -0.824889 0.527758 0.523853 0.475326 0.474714 0.463019 -0.904856 0.479898 -0.945588 0.473342 0.474652 0.477706 -0.899072 0.478668 -0.896471 0.477494 -0.891272 0.461722 -0.906012 0.468509 0.462880 -0.906156 0.460121 0.463346 -0.913958 0.470326 0.459909 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 4.2899 9.3996 9.4016 9.3939 8.8249 0.4722 0.4761 0.5247 0.5253 0.5370 8.9049 0.5201 8.9456 0.5267 0.5253 0.5223 8.8991 0.5213 8.8965 0.5225 8.8913 0.5383 8.9060 0.5315 0.5371 8.9062 0.5399 0.5367 8.9140 0.5297 0.5401 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 0.7101 -0.3996 -0.4016 -0.3939 -0.8249 0.5278 0.5239 0.4753 0.4747 0.4630 -0.9049 0.4799 -0.9456 0.4733 0.4747 0.4777 -0.8991 0.4787 -0.8965 0.4775 -0.8913 0.4617 -0.9060 0.4685 0.4629 -0.9062 0.4601 0.4633 -0.9140 0.4703 0.4599 3.6560 1.0029 1.0043 1.0039 1.8031 0.7392 0.7474 0.7593 0.7600 0.7879 1.6669 0.7937 1.6430 0.8059 0.7611 0.7952 1.6980 0.7962 1.7014 0.7968 1.6596 0.7923 1.6477 0.8019 0.7701 1.6457 0.8138 0.7737 1.6403 0.8007 0.7854 3.6560 1.0029 1.0043 1.0039 1.8031 0.7392 0.7474 0.7593 0.7600 0.7879 1.6669 0.7937 1.6430 0.8059 0.7611 0.7952 1.6980 0.7962 1.7014 0.7968 1.6596 0.7923 1.6477 0.8019 0.7701 1.6457 0.8138 0.7737 1.6403 0.8007 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 0.9242 0.9272 0.9691 0.7683 0.4688 0.5079 0.2627 0.2320 0.7567 0.7576 0.7417 0.6333 0.7582 0.1555 0.6267 0.6326 0.1758 0.1562 0.6144 0.1290 0.1787 0.6170 0.1297 0.1772 0.7343 0.1478 0.6706 0.7713 0.6661 0.7651 0.6694 0.7539 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013614470 -1010.514448773238 -7.58101 8.74560 1.16459 22.33838 -18.64283 3.69555 -0.70012 0.74223 0.04211 3.87493 9.84930 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:.8409,-1.8098,-.071;-.124,-2.7942,-.2922;.679,-1.2905,1.2158;2.1164,-2.3331,-.2188;.6628,-.7435,-1.1076;-.1869,-.1132,-1.0576;1.4858,-.1412,-1.2684;-2.5356,1.8534,1.6996;2.3163,3.5747,.1836;-2.2007,-2.2954,-.817;2.6195,.8033,-1.4979;2.3738,1.599,-.9638;-1.2949,.7771,-1.0645;-.9887,1.6427,-1.4399;3.392,.4279,-1.06;-1.5186,.9707,-.1218;1.7077,2.8715,-.0652;1.3754,2.4726,.782;-1.8332,1.2154,1.5372;-2.1953,.326,1.7866;-2.9848,-1.7399,-.7438;-2.6812,-.8788,-1.061;-.3214,3.1407,-1.8912;.4064,3.1637,-1.2353;.1216,2.9824,-2.7309;-2.7296,-1.2541,1.9667;-2.8822,-1.4726,1.0218;-1.9248,-1.7322,2.1926;.792,1.7047,2.1399;-.166,1.5712,1.9804;1.1629,.8181,2.0735; 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 1088.9104291171 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 1.929e-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 0.027 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" 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:.8409,-1.8098,-.071;-.124,-2.7942,-.2922;.679,-1.2905,1.2158;2.1164,-2.3331,-.2188;.6628,-.7435,-1.1076;-.1869,-.1132,-1.0576;1.4858,-.1412,-1.2684;-2.5356,1.8534,1.6996;2.3163,3.5747,.1836;-2.2007,-2.2954,-.817;2.6195,.8033,-1.4979;2.3738,1.599,-.9638;-1.2949,.7771,-1.0645;-.9887,1.6427,-1.4399;3.392,.4279,-1.06;-1.5186,.9707,-.1218;1.7077,2.8715,-.0652;1.3754,2.4726,.782;-1.8332,1.2154,1.5372;-2.1953,.326,1.7866;-2.9848,-1.7399,-.7438;-2.6812,-.8788,-1.061;-.3214,3.1407,-1.8912;.4064,3.1637,-1.2353;.1216,2.9824,-2.7309;-2.7296,-1.2541,1.9667;-2.8822,-1.4726,1.0218;-1.9248,-1.7322,2.1926;.792,1.7047,2.1399;-.166,1.5712,1.9804;1.1629,.8181,2.0735; 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 2169 GEPOL Volume 1383.0963 GEPOL Surface-area 1013.4601 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60807614 1088.91042912 -2099.51850526 -3569.60019282 1470.08168756 -0.07998993 -2014.91649351 1004.30841736 2.00627263 60.999915314479 60.999915314479 121.999830628958 -64.262038758526 -5.532559880378 -69.794598638903 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 -681.6858 -681.6662 -681.5946 -531.0132 -530.5452 -530.4771 -530.4700 -530.3990 -530.3685 -530.2494 -530.2249 -530.2179 -192.2433 -35.6858 -34.3807 -34.3437 -31.3420 -30.7130 -30.6443 -30.4368 -30.3547 -30.1908 -30.0143 -29.8443 -29.7594 -17.6977 -17.2004 -16.4603 -16.4167 -16.2128 -16.1692 -16.0895 -16.0557 -15.9662 -15.9448 -15.8019 -15.2855 -15.0232 -13.6029 -13.3793 -13.2800 -12.9711 -12.9230 -12.6622 -12.5250 -12.4370 -12.2673 -12.1598 -12.0407 -11.8631 -11.5474 -11.4945 -11.2642 -10.4190 -10.3927 -10.3296 -10.2615 -10.2261 -10.1107 -10.0873 -10.0444 2.6691 3.5434 4.2533 4.5144 4.8897 5.1126 5.2980 6.2024 6.6849 7.0671 7.5831 7.7718 8.0822 8.3364 8.4522 8.7876 9.0996 9.3253 9.6466 10.0498 10.1996 10.8505 11.6408 12.9743 14.0477 14.8965 21.7558 22.0833 22.6648 23.0240 23.2881 23.4588 23.7062 23.9559 24.4284 24.6508 25.1109 25.2322 25.3099 25.7608 26.0867 26.6722 26.7216 26.9930 27.2576 27.5404 27.7622 28.0670 28.2677 28.6153 28.8579 29.5029 29.8994 30.4414 30.5530 30.7690 30.9594 31.2419 31.6052 31.9518 32.0924 32.1457 32.3478 32.5288 32.6902 32.9149 33.0337 33.1715 33.7759 33.8091 34.0351 34.5702 34.7388 34.9283 35.2170 35.7154 36.3097 36.5172 37.0335 37.4425 37.5828 38.2361 38.7241 39.5222 40.2841 40.8894 41.6388 42.0456 45.0925 46.0238 46.1266 47.0249 47.5567 47.6150 47.9104 47.9539 47.9867 48.1032 48.1360 48.2052 48.2728 48.3067 48.3657 48.4977 48.5134 48.5894 48.6694 48.7035 48.7852 48.8970 48.9178 49.0624 49.0754 49.1938 49.2773 49.4808 50.2328 50.4599 51.6012 52.2346 52.3065 52.6687 53.0588 53.3300 53.3895 53.8120 54.3069 54.8059 55.6583 56.7984 60.6377 65.6415 66.7392 67.0104 67.9863 68.2174 68.4258 68.7966 69.3241 69.6882 69.9831 70.1458 72.2997 72.5893 73.9186 74.1669 74.3262 74.6605 75.2278 76.0443 76.4978 77.2923 80.8555 82.3997 88.1648 88.8597 89.0586 270.3353 687.2875 688.8848 691.0506 692.4461 693.7773 695.2114 696.1313 696.9963 699.1885 890.4374 891.1616 899.1964 -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 0.710118 -0.399651 -0.401650 -0.393848 -0.824736 0.527735 0.523815 0.475294 0.474734 0.462971 -0.904843 0.479906 -0.945694 0.473370 0.474631 0.477724 -0.899119 0.478686 -0.896373 0.477464 -0.891157 0.461676 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