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:.8062,-1.6905,-.5158;2.1028,-2.155,-.6672;-.1097,-2.7036,-.821;.6011,-1.2505,.7915;.5938,-.585,-1.5;-.298,-.0185,-1.4197;1.3839,.0793,-1.5569;-2.7689,1.5858,1.4412;2.6169,.59,1.4349;-2.0682,-2.5003,-.6756;2.5051,1.0442,-1.5635;2.649,1.2227,-.5978;-1.4323,.835,-1.3594;-1.0389,1.7299,-1.4996;3.2986,.5916,-1.8685;-1.7101,.8551,-.4143;2.6973,1.4711,1.0566;1.8267,1.8915,1.2235;-1.9653,1.0743,1.3019;-2.151,.1707,1.6663;-2.9784,-2.2536,-.4643;-3.0975,-1.4096,-.9117;-.1387,3.2347,-1.4112;.6983,2.982,-1.8143;.0328,3.1661,-.4511;-2.5136,-1.4046,2.1053;-2.7302,-1.7618,1.2172;-1.6601,-1.7978,2.3153;.2563,2.6713,1.2995;.1553,3.3608,1.9638;-.5084,2.0692,1.4209; 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 1087.4414627920 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 1.916e-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 0.015 sec Total time needed 0.032 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:.8062,-1.6905,-.5158;2.1028,-2.155,-.6672;-.1097,-2.7036,-.821;.6011,-1.2505,.7915;.5938,-.585,-1.5;-.298,-.0185,-1.4197;1.3839,.0793,-1.5569;-2.7689,1.5858,1.4412;2.6169,.59,1.4349;-2.0682,-2.5003,-.6756;2.5051,1.0442,-1.5635;2.649,1.2227,-.5978;-1.4323,.835,-1.3594;-1.0389,1.7299,-1.4996;3.2986,.5916,-1.8685;-1.7101,.8551,-.4143;2.6973,1.4711,1.0566;1.8267,1.8915,1.2235;-1.9653,1.0743,1.3019;-2.151,.1707,1.6663;-2.9784,-2.2536,-.4643;-3.0975,-1.4096,-.9117;-.1387,3.2347,-1.4112;.6983,2.982,-1.8143;.0328,3.1661,-.4511;-2.5136,-1.4046,2.1053;-2.7302,-1.7618,1.2172;-1.6601,-1.7978,2.3153;.2563,2.6713,1.2995;.1553,3.3608,1.9638;-.5084,2.0692,1.4209; 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 2205 GEPOL Volume 1383.8883 GEPOL Surface-area 1038.3768 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60460425 1087.44146279 -2098.04606705 -3566.85169028 1468.80562323 -0.08117425 -2014.93276374 1004.32815949 2.00624940 61.000077167244 61.000077167244 122.000154334487 -64.262980689103 -5.530433591863 -69.793414280966 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 -681.7904 -681.6003 -681.5899 -531.0033 -530.5537 -530.5345 -530.4419 -530.4364 -530.3551 -530.2397 -530.2175 -530.2104 -192.2303 -35.7062 -34.4367 -34.3200 -31.3653 -30.7236 -30.6061 -30.5150 -30.2921 -30.2002 -30.0241 -29.9424 -29.7475 -17.6853 -17.2057 -16.4251 -16.3503 -16.2277 -16.2042 -16.0705 -16.0274 -15.9482 -15.9024 -15.8431 -15.2700 -15.0225 -13.6542 -13.2726 -13.1060 -12.9969 -12.8872 -12.7818 -12.5023 -12.4974 -12.3101 -12.1920 -12.1382 -11.8620 -11.5986 -11.5409 -11.2721 -10.4559 -10.3762 -10.3100 -10.2572 -10.2244 -10.1199 -10.0730 -10.0309 2.6148 3.4465 4.1302 4.3642 4.8983 5.0960 5.4724 6.1973 6.4919 7.0589 7.5690 7.7141 8.0332 8.0833 8.5448 8.6719 8.9503 9.2359 9.3378 9.9200 10.4262 10.7493 11.5651 12.9963 14.0789 14.9361 21.7783 22.1652 22.6356 22.9146 23.0101 23.3294 23.7039 24.2384 24.5821 24.7581 24.8658 25.2963 25.4292 25.5029 25.7171 26.1588 26.3333 27.1322 27.5519 27.6663 27.9827 28.0920 28.2309 28.3130 29.0868 29.7289 29.9218 30.1163 30.4925 30.6633 31.1458 31.2258 31.5285 31.7154 32.0077 32.1870 32.3377 32.5698 32.6761 32.9115 33.2742 33.6243 33.8440 34.2356 34.2997 34.5134 34.6164 34.9308 35.2435 35.5951 35.7673 36.2442 36.7094 37.1678 37.3219 37.7160 37.9634 38.5644 38.9871 40.9405 41.8866 42.2516 45.0156 45.8928 46.2276 46.5170 47.5459 47.8199 47.8930 47.9229 47.9950 48.0101 48.1479 48.1687 48.2411 48.3004 48.3665 48.4782 48.5044 48.5771 48.6313 48.6936 48.7890 48.8114 49.0056 49.0741 49.1252 49.1801 49.3480 49.7673 50.0013 50.6963 51.0452 51.7202 52.2130 52.7830 52.9524 53.5065 53.8029 53.9797 54.4154 55.2125 55.4665 57.2351 60.6711 66.4856 66.9789 67.1315 67.6618 68.3628 68.4661 68.8528 69.3138 69.4357 69.9804 70.0697 70.7927 73.1702 73.4924 73.9927 74.1362 74.5368 75.0930 75.4217 75.8642 77.1481 80.8352 82.7166 88.1111 88.8935 89.1467 270.3770 686.4655 689.1108 691.1748 692.6581 693.0186 694.9474 695.9530 697.0240 699.1957 890.5601 891.2245 899.2983 -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 0.702233 -0.392899 -0.400567 -0.401251 -0.822184 0.524997 0.524686 0.472237 0.464431 0.469041 -0.902699 0.477488 -0.938643 0.464813 0.475436 0.474434 -0.909503 0.470382 -0.900053 0.477294 -0.889935 0.465235 -0.905425 0.456353 0.461138 -0.907507 0.462059 0.461649 -0.888796 0.474879 0.480676 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 4.2978 9.3929 9.4006 9.4013 8.8222 0.4750 0.4753 0.5278 0.5356 0.5310 8.9027 0.5225 8.9386 0.5352 0.5246 0.5256 8.9095 0.5296 8.9001 0.5227 8.8899 0.5348 8.9054 0.5436 0.5389 8.9075 0.5379 0.5384 8.8888 0.5251 0.5193 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 0.7022 -0.3929 -0.4006 -0.4013 -0.8222 0.5250 0.5247 0.4722 0.4644 0.4690 -0.9027 0.4775 -0.9386 0.4648 0.4754 0.4744 -0.9095 0.4704 -0.9001 0.4773 -0.8899 0.4652 -0.9054 0.4564 0.4611 -0.9075 0.4621 0.4616 -0.8888 0.4749 0.4807 3.6684 1.0046 1.0075 1.0020 1.8062 0.7433 0.7449 0.7612 0.7727 0.7910 1.6747 0.7981 1.6357 0.8118 0.7599 0.7993 1.6445 0.8001 1.6941 0.7998 1.6611 0.7723 1.6425 0.7838 0.8087 1.6453 0.8116 0.7751 1.7076 0.7595 0.7883 3.6684 1.0046 1.0075 1.0020 1.8062 0.7433 0.7449 0.7612 0.7727 0.7910 1.6747 0.7981 1.6357 0.8118 0.7599 0.7993 1.6445 0.8001 1.6941 0.7998 1.6611 0.7723 1.6425 0.7838 0.8087 1.6453 0.8116 0.7751 1.7076 0.7595 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.8999 0.9457 0.7738 0.4676 0.5065 0.2699 0.2311 0.7597 0.7642 0.7149 0.6190 0.7570 0.1764 0.6494 0.6477 0.1617 0.1462 0.6651 0.1343 0.6167 0.1294 0.1795 0.7639 0.1486 0.7661 0.6830 0.1246 0.6631 0.7673 0.7581 0.6534 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 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013441088 -1010.513029404601 -8.38642 8.14556 -0.24086 20.45282 -17.37226 3.08057 3.92843 -2.54047 1.38796 3.38738 8.61003 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:.8072,-1.6921,-.5115;2.1037,-2.1584,-.6642;-.1103,-2.7065,-.8111;.6034,-1.2499,.7949;.5954,-.5874,-1.4969;-.2962,-.0209,-1.4173;1.3857,.0778,-1.5541;-2.77,1.5836,1.442;2.6159,.5868,1.4313;-2.0697,-2.4878,-.6824;2.5054,1.0486,-1.5646;2.6494,1.2285,-.5983;-1.4302,.8325,-1.3602;-1.0382,1.7284,-1.4996;3.2986,.5923,-1.8674;-1.7101,.8523,-.4155;2.6988,1.4694,1.0565;1.8272,1.8895,1.2202;-1.9662,1.0732,1.2988;-2.149,.1695,1.665;-2.9808,-2.2512,-.4659;-3.1104,-1.4061,-.909;-.141,3.2356,-1.4106;.6971,2.9848,-1.8128;.0288,3.1696,-.4501;-2.5088,-1.4058,2.1047;-2.7293,-1.7607,1.2158;-1.6531,-1.7969,2.3095;.2553,2.6694,1.2975;.1565,3.3579,1.963;-.5103,2.0685,1.4182; 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 1087.4239482603 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 1.914e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8072,-1.6921,-.5115;2.1037,-2.1584,-.6642;-.1103,-2.7065,-.8111;.6034,-1.2499,.7949;.5954,-.5874,-1.4969;-.2962,-.0209,-1.4173;1.3857,.0778,-1.5541;-2.77,1.5836,1.442;2.6159,.5868,1.4313;-2.0697,-2.4878,-.6824;2.5054,1.0486,-1.5646;2.6494,1.2285,-.5983;-1.4302,.8325,-1.3602;-1.0382,1.7284,-1.4996;3.2986,.5923,-1.8674;-1.7101,.8523,-.4155;2.6988,1.4694,1.0565;1.8272,1.8895,1.2202;-1.9662,1.0732,1.2988;-2.149,.1695,1.665;-2.9808,-2.2512,-.4659;-3.1104,-1.4061,-.909;-.141,3.2356,-1.4106;.6971,2.9848,-1.8128;.0288,3.1696,-.4501;-2.5088,-1.4058,2.1047;-2.7293,-1.7607,1.2158;-1.6531,-1.7969,2.3095;.2553,2.6694,1.2975;.1565,3.3579,1.963;-.5103,2.0685,1.4182; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2203 GEPOL Volume 1384.2044 GEPOL Surface-area 1038.2587 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60469046 1087.42394826 -2098.02863872 -3566.80596551 1468.77732680 -0.08127102 -2014.92260408 1004.31791362 2.00625975 61.000072412320 61.000072412320 122.000144824640 -64.261584952077 -5.530300995164 -69.791885947241 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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-16.0665 -16.0248 -15.9471 -15.9030 -15.8446 -15.2671 -15.0197 -13.6539 -13.2717 -13.1061 -12.9944 -12.8884 -12.7786 -12.5037 -12.4968 -12.3108 -12.1910 -12.1388 -11.8634 -11.5973 -11.5407 -11.2732 -10.4573 -10.3760 -10.3104 -10.2578 -10.2246 -10.1187 -10.0730 -10.0302 2.6127 3.4434 4.1291 4.3620 4.8977 5.0957 5.4727 6.1895 6.4908 7.0487 7.5703 7.7134 8.0260 8.0881 8.5483 8.6638 8.9471 9.2336 9.3312 9.9161 10.4203 10.7584 11.5660 12.9809 14.0787 14.9315 21.7753 22.1672 22.6434 22.9138 23.0114 23.3325 23.7064 24.2417 24.5768 24.7535 24.8667 25.2934 25.4236 25.4944 25.7096 26.1578 26.3312 27.1304 27.5476 27.6690 27.9834 28.0957 28.2229 28.3103 29.0890 29.7265 29.9198 30.1230 30.4936 30.6630 31.1481 31.2227 31.5359 31.7065 31.9934 32.1773 32.3349 32.5658 32.6713 32.9072 33.2805 33.6251 33.8476 34.2337 34.3097 34.5113 34.6196 34.9214 35.2427 35.5899 35.7758 36.2315 36.7088 37.1742 37.3369 37.7396 37.9799 38.5598 38.9824 40.9339 41.8630 42.2407 45.0072 45.9045 46.2291 46.5152 47.5505 47.8193 47.8966 47.9227 47.9945 48.0097 48.1514 48.1722 48.2407 48.2991 48.3661 48.4729 48.5018 48.5753 48.6271 48.6963 48.7892 48.8099 48.9981 49.0718 49.1068 49.1815 49.3362 49.7648 50.0015 50.6930 51.0421 51.7154 52.2120 52.7818 52.9368 53.5089 53.7931 53.9722 54.4142 55.2023 55.4736 57.2360 60.6703 66.5011 66.9669 67.1132 67.6518 68.3458 68.4394 68.8504 69.3125 69.4145 69.9545 70.0617 70.7918 73.1648 73.5001 74.0020 74.1434 74.5186 75.0580 75.3953 75.8515 77.0923 80.8017 82.7004 88.1044 88.8744 89.1384 270.3549 686.4606 689.1151 691.1641 692.6599 693.0125 694.9408 695.9494 697.0223 699.1913 890.5623 891.2101 899.2923 -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 0.703321 -0.393393 -0.401117 -0.400993 -0.822167 0.525039 0.524431 0.472295 0.464489 0.469060 -0.902547 0.477272 -0.938746 0.464760 0.475330 0.474543 -0.909377 0.470360 -0.900011 0.477262 -0.889926 0.465297 -0.905533 0.456359 0.461185 -0.907510 0.461997 0.461675 -0.888859 0.474838 0.480667 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 4.2967 9.3934 9.4011 9.4010 8.8222 0.4750 0.4756 0.5277 0.5355 0.5309 8.9025 0.5227 8.9387 0.5352 0.5247 0.5255 8.9094 0.5296 8.9000 0.5227 8.8899 0.5347 8.9055 0.5436 0.5388 8.9075 0.5380 0.5383 8.8889 0.5252 0.5193 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 0.7033 -0.3934 -0.4011 -0.4010 -0.8222 0.5250 0.5244 0.4723 0.4645 0.4691 -0.9025 0.4773 -0.9387 0.4648 0.4753 0.4745 -0.9094 0.4704 -0.9000 0.4773 -0.8899 0.4653 -0.9055 0.4564 0.4612 -0.9075 0.4620 0.4617 -0.8889 0.4748 0.4807 3.6670 1.0041 1.0069 1.0024 1.8064 0.7432 0.7453 0.7612 0.7727 0.7910 1.6751 0.7982 1.6355 0.8119 0.7600 0.7991 1.6448 0.8001 1.6943 0.7998 1.6611 0.7722 1.6423 0.7839 0.8087 1.6453 0.8116 0.7752 1.7075 0.7595 0.7884 3.6670 1.0041 1.0069 1.0024 1.8064 0.7432 0.7453 0.7612 0.7727 0.7910 1.6751 0.7982 1.6355 0.8119 0.7600 0.7991 1.6448 0.8001 1.6943 0.7998 1.6611 0.7722 1.6423 0.7839 0.8087 1.6453 0.8116 0.7752 1.7075 0.7595 0.7884 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9705 0.8992 0.9457 0.7739 0.4675 0.5065 0.2700 0.2315 0.7597 0.7640 0.7149 0.6190 0.7571 0.1766 0.6495 0.6475 0.1616 0.1463 0.6652 0.1342 0.6165 0.1295 0.1797 0.7639 0.1487 0.7661 0.6829 0.1248 0.6631 0.7671 0.7581 0.6533 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 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013445562 -1010.513111340396 -8.40330 8.14794 -0.25536 20.47842 -17.38340 3.09501 3.88060 -2.50042 1.38018 3.39841 8.63808 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:.8115,-1.6951,-.4967;2.1074,-2.166,-.6528;-.1102,-2.7113,-.7854;.6111,-1.2468,.8075;.6005,-.5944,-1.487;-.292,-.0286,-1.4131;1.3887,.0742,-1.5462;-2.7727,1.5785,1.4399;2.6159,.5809,1.4222;-2.0826,-2.4658,-.6929;2.5028,1.0594,-1.5668;2.6511,1.2306,-.5984;-1.4241,.8267,-1.3611;-1.0336,1.7234,-1.5003;3.2942,.5998,-1.8722;-1.708,.8476,-.4172;2.7006,1.4662,1.0531;1.8278,1.8848,1.2152;-1.968,1.0705,1.2923;-2.1471,.1664,1.6601;-2.9939,-2.2354,-.4727;-3.1295,-1.3868,-.9077;-.1495,3.2407,-1.4076;.6884,2.9942,-1.8131;.0208,3.173,-.4477;-2.4955,-1.4094,2.0988;-2.7203,-1.7637,1.21;-1.6363,-1.7955,2.2983;.253,2.6638,1.2933;.1573,3.3498,1.9614;-.5129,2.0629,1.4125; 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 1087.6068593595 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 1.917e-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 0.052 sec Total time needed 0.068 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:.8115,-1.6951,-.4967;2.1074,-2.166,-.6528;-.1102,-2.7113,-.7854;.6111,-1.2468,.8075;.6005,-.5944,-1.487;-.292,-.0286,-1.4131;1.3887,.0742,-1.5462;-2.7727,1.5785,1.4399;2.6159,.5809,1.4222;-2.0826,-2.4658,-.6929;2.5028,1.0594,-1.5668;2.6511,1.2306,-.5984;-1.4241,.8267,-1.3611;-1.0336,1.7234,-1.5003;3.2942,.5998,-1.8722;-1.708,.8476,-.4172;2.7006,1.4662,1.0531;1.8278,1.8848,1.2152;-1.968,1.0705,1.2923;-2.1471,.1664,1.6601;-2.9939,-2.2354,-.4727;-3.1295,-1.3868,-.9077;-.1495,3.2407,-1.4076;.6884,2.9942,-1.8131;.0208,3.173,-.4477;-2.4955,-1.4094,2.0988;-2.7203,-1.7637,1.21;-1.6363,-1.7955,2.2983;.253,2.6638,1.2933;.1573,3.3498,1.9614;-.5129,2.0629,1.4125; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2203 GEPOL Volume 1385.2517 GEPOL Surface-area 1038.0446 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60467817 1087.60685936 -2098.21153753 -3567.14951901 1468.93798148 -0.08138803 -2014.91252931 1004.30785113 2.00626982 61.000057127210 61.000057127210 122.000114254420 -64.260063554833 -5.530138383152 -69.790201937985 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 -681.7810 -681.6075 -681.5892 -531.0240 -530.5667 -530.5270 -530.4490 -530.4474 -530.3557 -530.2547 -530.2250 -530.2031 -192.2455 -35.6923 -34.4134 -34.3247 -31.3619 -30.7252 -30.6016 -30.5156 -30.2939 -30.1941 -30.0222 -29.9392 -29.7430 -17.6836 -17.1870 -16.4314 -16.3176 -16.2299 -16.2069 -16.0637 -16.0246 -15.9511 -15.9038 -15.8472 -15.2638 -15.0116 -13.6528 -13.2695 -13.1072 -12.9873 -12.8885 -12.7675 -12.5085 -12.4944 -12.3172 -12.1876 -12.1402 -11.8665 -11.5945 -11.5401 -11.2767 -10.4569 -10.3754 -10.3111 -10.2619 -10.2234 -10.1223 -10.0733 -10.0297 2.6094 3.4401 4.1288 4.3556 4.8980 5.0932 5.4718 6.1723 6.4862 7.0280 7.5757 7.7199 8.0226 8.1006 8.5588 8.6591 8.9256 9.2348 9.3232 9.9198 10.4081 10.7621 11.5679 12.9611 14.0683 14.9193 21.7805 22.1732 22.6393 22.9082 23.0180 23.3296 23.7038 24.2530 24.5727 24.7469 24.8718 25.2891 25.4172 25.4884 25.6959 26.1548 26.3283 27.1314 27.5405 27.6750 27.9821 28.0948 28.2168 28.3105 29.0996 29.7244 29.9264 30.1427 30.4983 30.6690 31.1504 31.2092 31.5301 31.6965 31.9809 32.1745 32.3261 32.5639 32.6774 32.8963 33.2897 33.6285 33.8495 34.2279 34.3257 34.4924 34.6163 34.9073 35.2420 35.5841 35.7824 36.2201 36.7059 37.1839 37.3680 37.7876 38.0283 38.5434 38.9962 40.9174 41.8046 42.2482 44.9945 45.9025 46.2389 46.5137 47.5516 47.8154 47.9058 47.9202 47.9953 48.0114 48.1532 48.1752 48.2388 48.2935 48.3643 48.4684 48.5012 48.5707 48.6206 48.7009 48.7938 48.8109 48.9699 49.0453 49.0912 49.1915 49.3154 49.7568 49.9901 50.6739 51.0302 51.6952 52.2060 52.7649 52.9101 53.4949 53.7779 53.9544 54.4089 55.1931 55.5022 57.2429 60.6644 66.4588 66.9275 67.0682 67.6686 68.3559 68.4385 68.8646 69.3286 69.3843 69.9194 70.0350 70.7923 73.0275 73.5337 73.9741 74.1728 74.5302 75.0538 75.3928 75.8621 76.9906 80.7445 82.6567 88.0883 88.8294 89.1179 270.3099 686.4519 689.0946 691.1462 692.6587 693.0217 694.9551 695.9746 697.0421 699.1698 890.5611 891.1811 899.2789 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 0.705292 -0.394468 -0.402538 -0.400322 -0.821882 0.525204 0.523633 0.472411 0.464727 0.468847 -0.902823 0.477086 -0.938978 0.464508 0.474950 0.474895 -0.909000 0.470336 -0.900050 0.477373 -0.889276 0.465528 -0.905832 0.456270 0.461275 -0.907564 0.461994 0.461832 -0.889028 0.474795 0.480804 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 4.2947 9.3945 9.4025 9.4003 8.8219 0.4748 0.4764 0.5276 0.5353 0.5312 8.9028 0.5229 8.9390 0.5355 0.5250 0.5251 8.9090 0.5297 8.9001 0.5226 8.8893 0.5345 8.9058 0.5437 0.5387 8.9076 0.5380 0.5382 8.8890 0.5252 0.5192 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 0.7053 -0.3945 -0.4025 -0.4003 -0.8219 0.5252 0.5236 0.4724 0.4647 0.4688 -0.9028 0.4771 -0.9390 0.4645 0.4750 0.4749 -0.9090 0.4703 -0.9001 0.4774 -0.8893 0.4655 -0.9058 0.4563 0.4613 -0.9076 0.4620 0.4618 -0.8890 0.4748 0.4808 3.6645 1.0028 1.0048 1.0035 1.8071 0.7429 0.7465 0.7611 0.7727 0.7907 1.6750 0.7982 1.6352 0.8122 0.7602 0.7988 1.6456 0.8001 1.6945 0.7996 1.6617 0.7721 1.6418 0.7839 0.8088 1.6454 0.8116 0.7753 1.7074 0.7596 0.7883 3.6645 1.0028 1.0048 1.0035 1.8071 0.7429 0.7465 0.7611 0.7727 0.7907 1.6750 0.7982 1.6352 0.8122 0.7602 0.7988 1.6456 0.8001 1.6945 0.7996 1.6617 0.7721 1.6418 0.7839 0.8088 1.6454 0.8116 0.7753 1.7074 0.7596 0.7883 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9691 0.8986 0.9458 0.7738 0.4673 0.5071 0.2702 0.2320 0.7596 0.7635 0.7161 0.6183 0.7575 0.1774 0.6498 0.6466 0.1616 0.1467 0.6654 0.1340 0.6158 0.1299 0.1803 0.7637 0.1489 0.7662 0.6824 0.1253 0.6628 0.7665 0.7581 0.6527 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 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013461810 -1010.513122542169 -8.44290 8.16776 -0.27513 20.50585 -17.41105 3.09480 3.73272 -2.37074 1.36198 3.39242 8.62284 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:.8193,-1.6969,-.4766;2.1134,-2.1733,-.6377;-.1075,-2.7135,-.7516;.627,-1.2381,.8248;.6064,-.6032,-1.4745;-.2869,-.037,-1.4053;1.3902,.0688,-1.5388;-2.7759,1.5714,1.4378;2.6135,.5709,1.4079;-2.097,-2.4384,-.7113;2.4993,1.0663,-1.5708;2.6489,1.2417,-.6025;-1.4176,.8196,-1.3626;-1.0301,1.7174,-1.502;3.2911,.6052,-1.8729;-1.7074,.8429,-.4201;2.7013,1.4598,1.0481;1.8284,1.8776,1.2107;-1.9698,1.0669,1.285;-2.1428,.1619,1.6544;-3.0078,-2.2174,-.4793;-3.1556,-1.3649,-.9032;-.1599,3.2444,-1.4054;.6796,3.0076,-1.8132;.0115,3.1747,-.4457;-2.4791,-1.4142,2.0933;-2.7177,-1.7608,1.2046;-1.6145,-1.7975,2.2757;.2512,2.6568,1.2891;.1596,3.3394,1.9612;-.516,2.0569,1.4067; 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 1088.0620339405 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 1.920e-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 0.027 sec Total time needed 0.043 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:.8193,-1.6969,-.4766;2.1134,-2.1733,-.6377;-.1075,-2.7135,-.7516;.627,-1.2381,.8248;.6064,-.6032,-1.4745;-.2869,-.037,-1.4053;1.3902,.0688,-1.5388;-2.7759,1.5714,1.4378;2.6135,.5709,1.4079;-2.097,-2.4384,-.7113;2.4993,1.0663,-1.5708;2.6489,1.2417,-.6025;-1.4176,.8196,-1.3626;-1.0301,1.7174,-1.502;3.2911,.6052,-1.8729;-1.7074,.8429,-.4201;2.7013,1.4598,1.0481;1.8284,1.8776,1.2107;-1.9698,1.0669,1.285;-2.1428,.1619,1.6544;-3.0078,-2.2174,-.4793;-3.1556,-1.3649,-.9032;-.1599,3.2444,-1.4054;.6796,3.0076,-1.8132;.0115,3.1747,-.4457;-2.4791,-1.4142,2.0933;-2.7177,-1.7608,1.2046;-1.6145,-1.7975,2.2757;.2512,2.6568,1.2891;.1596,3.3394,1.9612;-.516,2.0569,1.4067; 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 2207 GEPOL Volume 1386.1659 GEPOL Surface-area 1037.1660 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60464018 1088.06203394 -2098.66667412 -3568.03774863 1469.37107451 -0.08143610 -2014.90395743 1004.29931725 2.00627833 61.000040273441 61.000040273441 122.000080546881 -64.258930844050 -5.530028958997 -69.788959803047 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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47.8074 47.9124 47.9221 47.9955 48.0142 48.1564 48.1782 48.2373 48.2910 48.3629 48.4643 48.5009 48.5619 48.6155 48.7103 48.7960 48.8112 48.9450 49.0178 49.0938 49.1984 49.3075 49.7564 49.9661 50.6656 51.0208 51.6870 52.2086 52.7380 52.8963 53.4849 53.7662 53.9432 54.4082 55.1844 55.5277 57.2462 60.6620 66.3898 66.8717 67.0551 67.6798 68.3304 68.4076 68.8746 69.3413 69.3599 69.9019 70.0144 70.8026 72.9094 73.5535 73.9996 74.1880 74.5302 75.0317 75.3788 75.8704 76.9413 80.7081 82.6316 88.0967 88.8073 89.0927 270.2814 686.4413 689.0603 691.1285 692.6435 693.0270 694.9548 695.9870 697.0637 699.1607 890.5597 891.1769 899.2887 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 0.706616 -0.395006 -0.403522 -0.399980 -0.821571 0.525238 0.522929 0.472557 0.464872 0.468582 -0.903000 0.476722 -0.939105 0.464353 0.474461 0.475208 -0.908835 0.470268 -0.900039 0.477420 -0.888398 0.465834 -0.906046 0.456267 0.461298 -0.907566 0.462016 0.462016 -0.889245 0.474738 0.480917 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 4.2934 9.3950 9.4035 9.4000 8.8216 0.4748 0.4771 0.5274 0.5351 0.5314 8.9030 0.5233 8.9391 0.5356 0.5255 0.5248 8.9088 0.5297 8.9000 0.5226 8.8884 0.5342 8.9060 0.5437 0.5387 8.9076 0.5380 0.5380 8.8892 0.5253 0.5191 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 0.7066 -0.3950 -0.4035 -0.4000 -0.8216 0.5252 0.5229 0.4726 0.4649 0.4686 -0.9030 0.4767 -0.9391 0.4644 0.4745 0.4752 -0.9088 0.4703 -0.9000 0.4774 -0.8884 0.4658 -0.9060 0.4563 0.4613 -0.9076 0.4620 0.4620 -0.8892 0.4747 0.4809 3.6628 1.0022 1.0030 1.0041 1.8076 0.7428 0.7476 0.7610 0.7729 0.7902 1.6746 0.7985 1.6351 0.8124 0.7605 0.7984 1.6461 0.8002 1.6948 0.7995 1.6626 0.7719 1.6414 0.7837 0.8089 1.6457 0.8115 0.7756 1.7073 0.7596 0.7882 3.6628 1.0022 1.0030 1.0041 1.8076 0.7428 0.7476 0.7610 0.7729 0.7902 1.6746 0.7985 1.6351 0.8124 0.7605 0.7984 1.6461 0.8002 1.6948 0.7995 1.6626 0.7719 1.6414 0.7837 0.8089 1.6457 0.8115 0.7756 1.7073 0.7596 0.7882 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9685 0.8992 0.9448 0.7735 0.4670 0.5082 0.2704 0.2319 0.7595 0.7628 0.7180 0.6182 0.7580 0.1779 0.6501 0.6457 0.1614 0.1472 0.6656 0.1339 0.6151 0.1303 0.1809 0.7633 0.1488 0.7665 0.6820 0.1258 0.6627 0.7658 0.7581 0.6522 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 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013485238 -1010.513101311572 -8.52913 8.21170 -0.31743 20.52893 -17.41924 3.10968 3.52885 -2.20367 1.32518 3.39514 8.62976 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:.8292,-1.6958,-.45;2.1207,-2.1786,-.6147;-.1029,-2.7126,-.7057;.6496,-1.2193,.8473;.6124,-.6135,-1.4599;-.2821,-.0469,-1.3972;1.3905,.062,-1.532;-2.7796,1.5633,1.4354;2.6068,.5568,1.3878;-2.1166,-2.4064,-.7366;2.4942,1.0713,-1.5753;2.6461,1.2451,-.6069;-1.4111,.8106,-1.3637;-1.0267,1.7093,-1.5038;3.2864,.6128,-1.8789;-1.7056,.8365,-.4225;2.7004,1.4517,1.0434;1.8274,1.8688,1.2065;-1.9711,1.0638,1.279;-2.1365,.1573,1.6493;-3.026,-2.1953,-.4904;-3.1868,-1.3386,-.9014;-.1733,3.2469,-1.4033;.6686,3.0245,-1.8142;.0016,3.1748,-.4441;-2.459,-1.421,2.0832;-2.7067,-1.7598,1.1944;-1.5891,-1.7995,2.2502;.2498,2.6491,1.2855;.1627,3.3272,1.9629;-.5187,2.0503,1.4019; 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 1088.9091733459 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 1.924e-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:.8292,-1.6958,-.45;2.1207,-2.1786,-.6147;-.1029,-2.7126,-.7057;.6496,-1.2193,.8473;.6124,-.6135,-1.4599;-.2821,-.0469,-1.3972;1.3905,.062,-1.532;-2.7796,1.5633,1.4354;2.6068,.5568,1.3878;-2.1166,-2.4064,-.7366;2.4942,1.0713,-1.5753;2.6461,1.2451,-.6069;-1.4111,.8106,-1.3637;-1.0267,1.7093,-1.5038;3.2864,.6128,-1.8789;-1.7056,.8365,-.4225;2.7004,1.4517,1.0434;1.8274,1.8688,1.2065;-1.9711,1.0638,1.279;-2.1365,.1573,1.6493;-3.026,-2.1953,-.4904;-3.1868,-1.3386,-.9014;-.1733,3.2469,-1.4033;.6686,3.0245,-1.8142;.0016,3.1748,-.4441;-2.459,-1.421,2.0832;-2.7067,-1.7598,1.1944;-1.5891,-1.7995,2.2502;.2498,2.6491,1.2855;.1627,3.3272,1.9629;-.5187,2.0503,1.4019; 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 2212 GEPOL Volume 1386.6166 GEPOL Surface-area 1035.4406 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60458419 1088.90917335 -2099.51375754 -3569.70603070 1470.19227316 -0.08140707 -2014.90130721 1004.29672302 2.00628087 61.000026664382 61.000026664382 122.000053328764 -64.258475139007 -5.529975363385 -69.788450502393 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 -681.7555 -681.6243 -681.5831 -531.0339 -530.5388 -530.5230 -530.4682 -530.4548 -530.3569 -530.2617 -530.2325 -530.1982 -192.2516 -35.6775 -34.3880 -34.3302 -31.3638 -30.7297 -30.5989 -30.5172 -30.2955 -30.1883 -30.0198 -29.9391 -29.7397 -17.6872 -17.1609 -16.4316 -16.2904 -16.2399 -16.2024 -16.0574 -16.0251 -15.9575 -15.9035 -15.8461 -15.2620 -14.9985 -13.6546 -13.2636 -13.1104 -12.9703 -12.8939 -12.7441 -12.5114 -12.4933 -12.3248 -12.1897 -12.1380 -11.8706 -11.5913 -11.5375 -11.2824 -10.4478 -10.3724 -10.3113 -10.2703 -10.2229 -10.1154 -10.0758 -10.0297 2.6026 3.4384 4.1329 4.3475 4.9033 5.0851 5.4765 6.1255 6.4821 6.9789 7.5989 7.7346 8.0113 8.1483 8.5976 8.6534 8.8929 9.2400 9.3225 9.9246 10.3998 10.7763 11.5828 12.9839 14.0726 14.9234 21.7759 22.1715 22.6319 22.8853 23.0379 23.3167 23.6910 24.2577 24.5507 24.7472 24.8763 25.2998 25.3752 25.4878 25.6756 26.1515 26.3251 27.1346 27.5424 27.6901 27.9795 28.0870 28.2197 28.3416 29.1483 29.7175 29.9663 30.1707 30.4868 30.6770 31.1246 31.1842 31.5116 31.6618 31.9270 32.1763 32.3197 32.5469 32.7153 32.8635 33.2926 33.6554 33.8626 34.2193 34.3806 34.4344 34.6299 34.8813 35.2583 35.5588 35.8235 36.1893 36.7031 37.2068 37.4990 37.9208 38.3047 38.5497 38.9972 40.8824 41.5561 42.2744 44.9979 45.8819 46.2551 46.5406 47.5470 47.7966 47.9099 47.9302 47.9931 48.0173 48.1562 48.1781 48.2348 48.2863 48.3597 48.4646 48.5027 48.5534 48.6119 48.7228 48.8019 48.8162 48.9256 48.9964 49.0945 49.1991 49.3001 49.7547 49.9258 50.6649 51.0090 51.6700 52.2127 52.7008 52.8942 53.4699 53.7567 53.9412 54.4130 55.1818 55.5864 57.2691 60.6554 66.2640 66.8226 67.0717 67.6908 68.3326 68.4070 68.8957 69.3374 69.3524 69.8946 69.9912 70.8139 72.7425 73.5622 74.0084 74.2044 74.5459 75.0360 75.3808 75.8702 76.9100 80.6903 82.6183 88.1205 88.8181 89.0512 270.2621 686.4279 689.0049 691.1138 692.6269 693.0339 694.9718 696.0188 697.0877 699.1544 890.5598 891.2013 899.3195 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 0.707436 -0.395022 -0.403892 -0.400277 -0.821506 0.525247 0.522206 0.472738 0.464979 0.468188 -0.903191 0.476248 -0.939120 0.464313 0.473983 0.475475 -0.908992 0.470078 -0.899989 0.477493 -0.886996 0.466201 -0.906129 0.456280 0.461293 -0.907452 0.461960 0.462235 -0.889479 0.474646 0.481045 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 4.2926 9.3950 9.4039 9.4003 8.8215 0.4748 0.4778 0.5273 0.5350 0.5318 8.9032 0.5238 8.9391 0.5357 0.5260 0.5245 8.9090 0.5299 8.9000 0.5225 8.8870 0.5338 8.9061 0.5437 0.5387 8.9075 0.5380 0.5378 8.8895 0.5254 0.5190 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 0.7074 -0.3950 -0.4039 -0.4003 -0.8215 0.5252 0.5222 0.4727 0.4650 0.4682 -0.9032 0.4762 -0.9391 0.4643 0.4740 0.4755 -0.9090 0.4701 -0.9000 0.4775 -0.8870 0.4662 -0.9061 0.4563 0.4613 -0.9075 0.4620 0.4622 -0.8895 0.4746 0.4810 3.6619 1.0023 1.0018 1.0040 1.8080 0.7426 0.7488 0.7609 0.7735 0.7894 1.6740 0.7989 1.6351 0.8125 0.7609 0.7981 1.6463 0.8004 1.6951 0.7994 1.6640 0.7717 1.6412 0.7835 0.8089 1.6461 0.8115 0.7758 1.7071 0.7597 0.7881 3.6619 1.0023 1.0018 1.0040 1.8080 0.7426 0.7488 0.7609 0.7735 0.7894 1.6740 0.7989 1.6351 0.8125 0.7609 0.7981 1.6463 0.8004 1.6951 0.7994 1.6640 0.7717 1.6412 0.7835 0.8089 1.6461 0.8115 0.7758 1.7071 0.7597 0.7881 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9687 0.9016 0.9422 0.7725 0.4667 0.5097 0.2707 0.2316 0.7593 0.7618 0.7210 0.6183 0.7586 0.1784 0.6503 0.6450 0.1613 0.1475 0.6658 0.1339 0.6144 0.1309 0.1814 0.7629 0.1486 0.7668 0.6817 0.1261 0.6628 0.7651 0.7582 0.6515 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 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013518604 -1010.513059985903 -8.63852 8.27222 -0.36630 20.51207 -17.39799 3.11408 3.24567 -1.98364 1.26203 3.38000 8.59127 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:.8439,-1.6904,-.4111;2.1304,-2.1835,-.579;-.0978,-2.7053,-.6324;.6857,-1.1811,.8782;.6197,-.6283,-1.4423;-.2759,-.0603,-1.3874;1.3914,.05,-1.5269;-2.7824,1.5536,1.4326;2.5912,.5359,1.3598;-2.1475,-2.3692,-.7692;2.4875,1.0732,-1.5833;2.6412,1.2475,-.616;-1.4031,.7973,-1.364;-1.0228,1.6972,-1.5062;3.2823,.6228,-1.8904;-1.7022,.8269,-.4241;2.6968,1.4381,1.0377;1.8258,1.8585,1.2029;-1.9707,1.06,1.2753;-2.1279,.1515,1.6447;-3.0535,-2.1634,-.5089;-3.2215,-1.3012,-.9037;-.1936,3.2485,-1.4007;.6521,3.0493,-1.8167;-.0114,3.1726,-.4428;-2.4294,-1.4327,2.0674;-2.6974,-1.7574,1.1794;-1.5525,-1.8086,2.2049;.2495,2.6399,1.2828;.1671,3.3119,1.9669;-.5201,2.0417,1.3988; 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 1090.3220838139 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:.8439,-1.6904,-.4111;2.1304,-2.1835,-.579;-.0978,-2.7053,-.6324;.6857,-1.1811,.8782;.6197,-.6283,-1.4423;-.2759,-.0603,-1.3874;1.3914,.05,-1.5269;-2.7824,1.5536,1.4326;2.5912,.5359,1.3598;-2.1475,-2.3692,-.7692;2.4875,1.0732,-1.5833;2.6412,1.2475,-.616;-1.4031,.7973,-1.364;-1.0228,1.6972,-1.5062;3.2823,.6228,-1.8904;-1.7022,.8269,-.4241;2.6968,1.4381,1.0377;1.8258,1.8585,1.2029;-1.9707,1.06,1.2753;-2.1279,.1515,1.6447;-3.0535,-2.1634,-.5089;-3.2215,-1.3012,-.9037;-.1936,3.2485,-1.4007;.6521,3.0493,-1.8167;-.0114,3.1726,-.4428;-2.4294,-1.4327,2.0674;-2.6974,-1.7574,1.1794;-1.5525,-1.8086,2.2049;.2495,2.6399,1.2828;.1671,3.3119,1.9669;-.5201,2.0417,1.3988; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2203 GEPOL Volume 1386.3815 GEPOL Surface-area 1032.8905 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60449251 1090.32208381 -2100.92657632 -3572.50341093 1471.57683460 -0.08110144 -2014.89549161 1004.29099910 2.00628652 61.000026571293 61.000026571293 122.000053142587 -64.257743348503 -5.529857142220 -69.787600490723 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 -681.7179 -681.6415 -681.5880 -531.0402 -530.5146 -530.5136 -530.4731 -530.4608 -530.3695 -530.2546 -530.2466 -530.1909 -192.2524 -35.6705 -34.3785 -34.3299 -31.3664 -30.7336 -30.5955 -30.5229 -30.3004 -30.1862 -30.0159 -29.9406 -29.7407 -17.6846 -17.1483 -16.4265 -16.2803 -16.2520 -16.1996 -16.0554 -16.0239 -15.9586 -15.9020 -15.8381 -15.2620 -14.9947 -13.6569 -13.2600 -13.1152 -12.9575 -12.9004 -12.7281 -12.5084 -12.4932 -12.3353 -12.1945 -12.1320 -11.8740 -11.5902 -11.5346 -11.2875 -10.4393 -10.3709 -10.3116 -10.2782 -10.2260 -10.1062 -10.0799 -10.0311 2.5983 3.4428 4.1352 4.3466 4.9094 5.0765 5.4782 6.0983 6.4772 6.9521 7.6137 7.7356 8.0007 8.1834 8.6121 8.6638 8.8821 9.2377 9.3196 9.9257 10.4009 10.7729 11.5854 13.0083 14.0950 14.9372 21.7669 22.1687 22.6163 22.8732 23.0614 23.2978 23.6765 24.2482 24.5288 24.7611 24.8778 25.3186 25.3419 25.4906 25.6711 26.1468 26.3325 27.1436 27.5516 27.6851 27.9743 28.0797 28.2325 28.3813 29.1878 29.7171 29.9994 30.1806 30.4559 30.6767 31.0734 31.1748 31.4881 31.6269 31.9117 32.1906 32.3129 32.5304 32.7478 32.8432 33.2788 33.6820 33.8657 34.2251 34.3799 34.4179 34.6677 34.8594 35.2601 35.5592 35.8636 36.1788 36.6851 37.2147 37.6278 38.0231 38.5100 38.6771 38.9932 40.7998 41.3746 42.2901 45.0009 45.8723 46.2523 46.5760 47.5363 47.7759 47.8946 47.9350 47.9892 48.0149 48.1554 48.1743 48.2319 48.2802 48.3547 48.4663 48.5086 48.5401 48.6084 48.7374 48.8076 48.8259 48.9083 48.9741 49.0933 49.1947 49.2932 49.7475 49.8574 50.6720 50.9978 51.6456 52.2094 52.6322 52.9151 53.4710 53.7490 53.9494 54.4126 55.1810 55.6686 57.3082 60.6335 66.0285 66.8377 67.0882 67.6990 68.3035 68.3792 68.9261 69.3072 69.3630 69.8797 69.9511 70.8126 72.5991 73.5621 74.0343 74.2042 74.5465 75.0204 75.3694 75.8446 76.8704 80.6708 82.6133 88.1636 88.8442 88.9930 270.2340 686.4088 688.9217 691.1022 692.5853 693.0343 694.9710 696.0421 697.1034 699.1421 890.5576 891.2637 899.3773 -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 0.708426 -0.394322 -0.403248 -0.402250 -0.821785 0.525335 0.521424 0.472993 0.464922 0.467289 -0.903175 0.475490 -0.939039 0.464470 0.473505 0.475771 -0.909852 0.469650 -0.899945 0.477622 -0.884669 0.466599 -0.905740 0.456305 0.461129 -0.907289 0.461775 0.462628 -0.889627 0.474443 0.481165 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 9.3943 9.4032 9.4022 8.8218 0.4747 0.4786 0.5270 0.5351 0.5327 8.9032 0.5245 8.9390 0.5355 0.5265 0.5242 8.9099 0.5304 8.8999 0.5224 8.8847 0.5334 8.9057 0.5437 0.5389 8.9073 0.5382 0.5374 8.8896 0.5256 0.5188 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 -0.3943 -0.4032 -0.4022 -0.8218 0.5253 0.5214 0.4730 0.4649 0.4673 -0.9032 0.4755 -0.9390 0.4645 0.4735 0.4758 -0.9099 0.4696 -0.8999 0.4776 -0.8847 0.4666 -0.9057 0.4563 0.4611 -0.9073 0.4618 0.4626 -0.8896 0.4744 0.4812 3.6609 1.0036 1.0016 1.0017 1.8081 0.7422 0.7500 0.7608 0.7748 0.7884 1.6732 0.7998 1.6354 0.8124 0.7613 0.7978 1.6456 0.8010 1.6954 0.7991 1.6662 0.7715 1.6416 0.7831 0.8090 1.6467 0.8116 0.7760 1.7070 0.7599 0.7880 3.6609 1.0036 1.0016 1.0017 1.8081 0.7422 0.7500 0.7608 0.7748 0.7884 1.6732 0.7998 1.6354 0.8124 0.7613 0.7978 1.6456 0.8010 1.6954 0.7991 1.6662 0.7715 1.6416 0.7831 0.8090 1.6467 0.8116 0.7760 1.7070 0.7599 0.7880 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9701 0.9072 0.9354 0.7708 0.4663 0.5120 0.2710 0.2306 0.7590 0.7599 0.7261 0.6193 0.7591 0.1783 0.6502 0.6445 0.1613 0.1475 0.6660 0.1342 0.6141 0.1315 0.1815 0.7624 0.1478 0.7675 0.6818 0.1262 0.6636 0.7639 0.7584 0.6507 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 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013567770 -1010.512955289697 -8.79705 8.36256 -0.43449 20.43700 -17.32530 3.11169 2.81126 -1.66511 1.14615 3.34441 8.50082 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:.8388,-1.6894,-.4272;2.1266,-2.1779,-.5897;-.0984,-2.7031,-.659;.6733,-1.1868,.8635;.6161,-.6227,-1.4532;-.279,-.055,-1.3937;1.3912,.0525,-1.5335;-2.7794,1.5581,1.4349;2.5926,.5455,1.372;-2.1381,-2.3908,-.7567;2.4907,1.066,-1.5809;2.6428,1.2407,-.6142;-1.4074,.8014,-1.3625;-1.0256,1.7008,-1.505;3.2864,.6185,-1.8897;-1.7022,.8294,-.4217;2.696,1.4439,1.0419;1.8253,1.8652,1.2063;-1.9682,1.0625,1.282;-2.1293,.1545,1.6495;-3.0438,-2.1764,-.5037;-3.2012,-1.3159,-.9052;-.187,3.2446,-1.4025;.6579,3.0413,-1.8171;-.0047,3.1705,-.4446;-2.443,-1.4292,2.0724;-2.7043,-1.7585,1.185;-1.5708,-1.809,2.2197;.2513,2.6463,1.2868;.1655,3.3208,1.9679;-.5172,2.0471,1.4042; 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 1090.0464348585 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 1.925e-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:.8388,-1.6894,-.4272;2.1266,-2.1779,-.5897;-.0984,-2.7031,-.659;.6733,-1.1868,.8635;.6161,-.6227,-1.4532;-.279,-.055,-1.3937;1.3912,.0525,-1.5335;-2.7794,1.5581,1.4349;2.5926,.5455,1.372;-2.1381,-2.3908,-.7567;2.4907,1.066,-1.5809;2.6428,1.2407,-.6142;-1.4074,.8014,-1.3625;-1.0256,1.7008,-1.505;3.2864,.6185,-1.8897;-1.7022,.8294,-.4217;2.696,1.4439,1.0419;1.8253,1.8652,1.2063;-1.9682,1.0625,1.282;-2.1293,.1545,1.6495;-3.0438,-2.1764,-.5037;-3.2012,-1.3159,-.9052;-.187,3.2446,-1.4025;.6579,3.0413,-1.8171;-.0047,3.1705,-.4446;-2.443,-1.4292,2.0724;-2.7043,-1.7585,1.185;-1.5708,-1.809,2.2197;.2513,2.6463,1.2868;.1655,3.3208,1.9679;-.5172,2.0471,1.4042; 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 2208 GEPOL Volume 1386.1464 GEPOL Surface-area 1033.5539 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60458561 1090.04643486 -2100.65102047 -3571.97120863 1471.32018816 -0.08099420 -2014.91551258 1004.31092696 2.00626664 61.000022658294 61.000022658294 122.000045316588 -64.260388396588 -5.530096196337 -69.790484592924 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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0.456407 0.461166 -0.907215 0.461785 0.462452 -0.889515 0.474511 0.481086 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 4.2944 9.3937 9.4016 9.4021 8.8218 0.4747 0.4780 0.5272 0.5353 0.5326 8.9030 0.5242 8.9389 0.5353 0.5261 0.5245 8.9100 0.5303 8.8999 0.5224 8.8854 0.5337 8.9056 0.5436 0.5388 8.9072 0.5382 0.5375 8.8895 0.5255 0.5189 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 0.7056 -0.3937 -0.4016 -0.4021 -0.8218 0.5253 0.5220 0.4728 0.4647 0.4674 -0.9030 0.4758 -0.9389 0.4647 0.4739 0.4755 -0.9100 0.4697 -0.8999 0.4776 -0.8854 0.4663 -0.9056 0.4564 0.4612 -0.9072 0.4618 0.4625 -0.8895 0.4745 0.4811 3.6646 1.0042 1.0039 1.0015 1.8078 0.7424 0.7490 0.7609 0.7746 0.7888 1.6735 0.7996 1.6356 0.8122 0.7610 0.7981 1.6451 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20.42185 -17.31637 3.10548 2.97065 -1.79910 1.17155 3.34368 8.49896 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:.8401,-1.6865,-.4268;2.1272,-2.1758,-.5854;-.0969,-2.6997,-.6479;.6773,-1.1711,.8602;.6168,-.6266,-1.4601;-.2778,-.0579,-1.3979;1.394,.0465,-1.541;-2.7762,1.5585,1.4379;2.5815,.5451,1.3709;-2.1439,-2.3969,-.7599;2.4929,1.059,-1.5827;2.6439,1.2359,-.6172;-1.4061,.798,-1.3607;-1.0247,1.6976,-1.5044;3.2917,.6192,-1.8944;-1.6989,.8261,-.4197;2.6933,1.4444,1.0461;1.8244,1.8706,1.2084;-1.9642,1.063,1.289;-2.1268,.1546,1.6537;-3.0488,-2.1768,-.5087;-3.197,-1.3117,-.9049;-.1918,3.2406,-1.4027;.6549,3.0493,-1.8195;-.0053,3.1681,-.4457;-2.4449,-1.4329,2.0719;-2.7134,-1.7578,1.1852;-1.5719,-1.8149,2.2095;.2532,2.6511,1.2907;.1663,3.325,1.9725;-.514,2.0505,1.4094; 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 1090.0358250747 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 1.923e-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:.8401,-1.6865,-.4268;2.1272,-2.1758,-.5854;-.0969,-2.6997,-.6479;.6773,-1.1711,.8602;.6168,-.6266,-1.4601;-.2778,-.0579,-1.3979;1.394,.0465,-1.541;-2.7762,1.5585,1.4379;2.5815,.5451,1.3709;-2.1439,-2.3969,-.7599;2.4929,1.059,-1.5827;2.6439,1.2359,-.6172;-1.4061,.798,-1.3607;-1.0247,1.6976,-1.5044;3.2917,.6192,-1.8944;-1.6989,.8261,-.4197;2.6933,1.4444,1.0461;1.8244,1.8706,1.2084;-1.9642,1.063,1.289;-2.1268,.1546,1.6537;-3.0488,-2.1768,-.5087;-3.197,-1.3117,-.9049;-.1918,3.2406,-1.4027;.6549,3.0493,-1.8195;-.0053,3.1681,-.4457;-2.4449,-1.4329,2.0719;-2.7134,-1.7578,1.1852;-1.5719,-1.8149,2.2095;.2532,2.6511,1.2907;.1663,3.325,1.9725;-.514,2.0505,1.4094; 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 2197 GEPOL Volume 1386.2348 GEPOL Surface-area 1033.5878 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [belvis28.ccc.uam.es:08477] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected Overall time for CPCM initialization 0.5s -1010.60456450 1090.03582507 -2100.64038957 -3571.96800788 1471.32761831 -0.08085813 -2014.91903962 1004.31447512 2.00626307 61.000022375828 61.000022375828 122.000044751656 -64.260565185361 -5.529973737213 -69.790538922574 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 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35.2452 35.5530 35.8547 36.1926 36.6894 37.2286 37.6340 38.0035 38.4486 38.6722 38.9848 40.8270 41.4614 42.2783 45.0347 45.9092 46.2675 46.5963 47.5452 47.7833 47.9003 47.9242 47.9845 48.0084 48.1550 48.1654 48.2298 48.2819 48.3555 48.4745 48.5077 48.5582 48.6145 48.7251 48.8100 48.8246 48.9567 49.0481 49.0893 49.1701 49.3013 49.7502 49.8499 50.7078 51.0214 51.6566 52.1931 52.6519 52.9584 53.4919 53.7821 53.9733 54.4292 55.1889 55.6425 57.3484 60.6656 66.0662 66.9649 67.1374 67.6925 68.2884 68.4021 68.9081 69.3274 69.3569 69.8939 70.0043 70.8003 72.6814 73.5296 74.0312 74.1672 74.5130 74.9996 75.3680 75.7965 76.9058 80.7181 82.6877 88.2212 88.9140 89.0743 270.3277 686.4099 688.9290 691.1110 692.5660 693.0072 694.9374 695.9966 697.0622 699.1518 890.5982 891.3140 899.4364 -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 0.704120 -0.393063 -0.399892 -0.403149 -0.821973 0.525387 0.522361 0.472767 0.464188 0.467229 -0.902686 0.475564 -0.938761 0.465077 0.474268 0.475226 -0.910694 0.469453 -0.899788 0.477407 -0.885207 0.466255 -0.905161 0.456739 0.461272 -0.907045 0.461485 0.462525 -0.889472 0.474544 0.481022 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 4.2959 9.3931 9.3999 9.4031 8.8220 0.4746 0.4776 0.5272 0.5358 0.5328 8.9027 0.5244 8.9388 0.5349 0.5257 0.5248 8.9107 0.5305 8.8998 0.5226 8.8852 0.5337 8.9052 0.5433 0.5387 8.9070 0.5385 0.5375 8.8895 0.5255 0.5190 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 0.7041 -0.3931 -0.3999 -0.4031 -0.8220 0.5254 0.5224 0.4728 0.4642 0.4672 -0.9027 0.4756 -0.9388 0.4651 0.4743 0.4752 -0.9107 0.4695 -0.8998 0.4774 -0.8852 0.4663 -0.9052 0.4567 0.4613 -0.9070 0.4615 0.4625 -0.8895 0.4745 0.4810 3.6666 1.0051 1.0061 0.9999 1.8080 0.7422 0.7485 0.7609 0.7753 0.7887 1.6736 0.8000 1.6357 0.8118 0.7607 0.7983 1.6440 0.8013 1.6950 0.7994 1.6655 0.7719 1.6426 0.7826 0.8086 1.6466 0.8119 0.7757 1.7070 0.7598 0.7881 3.6666 1.0051 1.0061 0.9999 1.8080 0.7422 0.7485 0.7609 0.7753 0.7887 1.6736 0.8000 1.6357 0.8118 0.7607 0.7983 1.6440 0.8013 1.6950 0.7994 1.6655 0.7719 1.6426 0.7826 0.8086 1.6466 0.8119 0.7757 1.7070 0.7598 0.7881 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9717 0.9112 0.9347 0.7710 0.4667 0.5114 0.2704 0.2299 0.7592 0.7606 0.7258 0.6212 0.7584 0.1765 0.6491 0.6463 0.1618 0.1463 0.6659 0.1347 0.6157 0.1310 0.1801 0.7625 0.1471 0.7674 0.6824 0.1252 0.6649 0.7645 0.7583 0.6514 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 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 24 28 25 26 25 27 28 29 28 30 -0.013539897 -1010.513071834552 -8.75171 8.34800 -0.40372 20.38311 -17.26873 3.11439 2.92917 -1.79829 1.13089 3.33786 8.48416 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:.8401,-1.6865,-.4268;2.1272,-2.1758,-.5854;-.0969,-2.6997,-.6479;.6773,-1.1711,.8602;.6168,-.6266,-1.4601;-.2778,-.0579,-1.3979;1.394,.0465,-1.541;-2.7762,1.5585,1.4379;2.5815,.5451,1.3709;-2.1439,-2.3969,-.7599;2.4929,1.059,-1.5827;2.6439,1.2359,-.6172;-1.4061,.798,-1.3607;-1.0247,1.6976,-1.5044;3.2917,.6192,-1.8944;-1.6989,.8261,-.4197;2.6933,1.4444,1.0461;1.8244,1.8706,1.2084;-1.9642,1.063,1.289;-2.1268,.1546,1.6537;-3.0488,-2.1768,-.5087;-3.197,-1.3117,-.9049;-.1918,3.2406,-1.4027;.6549,3.0493,-1.8195;-.0053,3.1681,-.4457;-2.4449,-1.4329,2.0719;-2.7134,-1.7578,1.1852;-1.5719,-1.8149,2.2095;.2532,2.6511,1.2907;.1663,3.325,1.9725;-.514,2.0505,1.4094; 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 1090.0358250747 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 1.923e-02 Time for diagonalization 0.017 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 0.035 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:.8401,-1.6865,-.4268;2.1272,-2.1758,-.5854;-.0969,-2.6997,-.6479;.6773,-1.1711,.8602;.6168,-.6266,-1.4601;-.2778,-.0579,-1.3979;1.394,.0465,-1.541;-2.7762,1.5585,1.4379;2.5815,.5451,1.3709;-2.1439,-2.3969,-.7599;2.4929,1.059,-1.5827;2.6439,1.2359,-.6172;-1.4061,.798,-1.3607;-1.0247,1.6976,-1.5044;3.2917,.6192,-1.8944;-1.6989,.8261,-.4197;2.6933,1.4444,1.0461;1.8244,1.8706,1.2084;-1.9642,1.063,1.289;-2.1268,.1546,1.6537;-3.0488,-2.1768,-.5087;-3.197,-1.3117,-.9049;-.1918,3.2406,-1.4027;.6549,3.0493,-1.8195;-.0053,3.1681,-.4457;-2.4449,-1.4329,2.0719;-2.7134,-1.7578,1.1852;-1.5719,-1.8149,2.2095;.2532,2.6511,1.2907;.1663,3.325,1.9725;-.514,2.0505,1.4094; 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 2197 GEPOL Volume 1386.2348 GEPOL Surface-area 1033.5878 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60458370 1090.03582507 -2100.64040877 -3571.96910237 1471.32869360 -0.08085861 -2014.92029433 1004.31571063 2.00626185 61.000022373265 61.000022373265 122.000044746530 -64.260599167003 -5.529975047356 -69.790574214360 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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