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:.0582,-1.6604,-.5085;1.0923,-2.312,-1.165;-1.1067,-2.4165,-.5305;.427,-1.4254,.8308;-.2157,-.3786,-1.2164;-1.1153,.1075,-.9514;.5487,.3363,-1.2569;-.3275,4.2591,-.3159;3.019,1.8267,1.2212;.8294,1.1244,1.7179;1.4954,1.4277,-1.3779;2.2095,1.3636,-.6939;-2.3284,.753,-.5916;-2.3383,.7145,.3983;.9651,2.2012,-1.1068;-3.0385,.1459,-.9028;3.4167,1.3462,.4897;3.4411,.4127,.7947;-.2492,3.3021,-.2681;-1.1187,2.961,-.5022;.3149,1.8546,2.0774;.1633,2.4384,1.3109;-4.0926,-1.1049,-1.5403;-3.9951,-1.0171,-2.4937;-3.5648,-1.8788,-1.3238;-2.1332,.6278,2.083;-1.2591,1.0711,2.1628;-1.9435,-.3033,2.234;3.3597,-1.2686,1.2841;3.6253,-1.7447,.4911;2.4038,-1.3848,1.312; 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 1072.1548920518 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 1.928e-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 0.009 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:.0582,-1.6604,-.5085;1.0923,-2.312,-1.165;-1.1067,-2.4165,-.5305;.427,-1.4254,.8308;-.2157,-.3786,-1.2164;-1.1153,.1075,-.9514;.5487,.3363,-1.2569;-.3275,4.2591,-.3159;3.019,1.8267,1.2212;.8294,1.1244,1.7179;1.4954,1.4277,-1.3779;2.2095,1.3636,-.6939;-2.3284,.753,-.5916;-2.3383,.7145,.3983;.9651,2.2012,-1.1068;-3.0385,.1459,-.9028;3.4167,1.3462,.4897;3.4411,.4127,.7947;-.2492,3.3021,-.2681;-1.1187,2.961,-.5022;.3149,1.8546,2.0774;.1633,2.4384,1.3109;-4.0926,-1.1049,-1.5403;-3.9951,-1.0171,-2.4937;-3.5648,-1.8788,-1.3238;-2.1332,.6278,2.083;-1.2591,1.0711,2.1628;-1.9435,-.3033,2.234;3.3597,-1.2686,1.2841;3.6253,-1.7447,.4911;2.4038,-1.3848,1.312; 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 2247 GEPOL Volume 1398.2456 GEPOL Surface-area 1061.0907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59674533 1072.15489205 -2082.75163738 -3536.05562692 1453.30398954 -0.09248970 -2014.94062095 1004.34387562 2.00622583 60.999857256892 60.999857256892 121.999714513784 -64.263870603371 -5.525883660701 -69.789754264071 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 -681.7559 -681.6066 -681.5603 -530.9016 -530.8158 -530.5689 -530.4618 -530.3156 -530.2807 -530.2726 -530.1852 -530.1711 -192.1992 -35.6669 -34.3536 -34.3372 -31.2572 -30.8018 -30.6361 -30.5615 -30.4014 -30.2453 -30.0567 -29.8654 -29.7143 -17.6556 -17.1371 -16.5884 -16.2451 -16.2085 -16.1682 -16.0663 -16.0098 -15.9317 -15.8809 -15.8721 -15.2623 -14.9845 -13.6052 -13.2700 -13.0776 -13.0390 -12.8742 -12.6929 -12.5190 -12.3231 -12.2576 -12.1912 -12.0558 -11.8603 -11.8245 -11.5272 -11.2199 -10.6174 -10.3889 -10.2833 -10.2792 -10.1690 -10.1252 -10.0377 -9.9922 2.4220 3.4284 3.7964 4.2875 4.6546 5.7420 5.8257 5.9168 6.1916 6.6972 7.1060 7.1600 7.9445 8.0589 8.3241 8.5067 8.9131 8.9366 9.5435 9.7199 10.5250 10.7901 11.8120 13.0507 14.1681 14.9840 21.3005 22.1536 22.4515 22.6419 23.1647 23.3740 23.9170 24.0792 24.5772 24.7952 24.9582 25.1588 25.5679 25.7542 26.3310 26.5230 26.7616 26.9044 27.0748 27.1164 27.5958 27.9200 28.1135 28.3832 28.6354 29.0197 29.5244 29.6716 30.0963 30.3781 30.7360 30.9863 31.3002 31.5063 31.7222 31.7820 32.3207 32.3841 32.6759 32.8417 33.0928 33.2510 33.7486 34.0145 34.2598 34.7874 34.8692 35.2369 35.2900 35.8128 36.2135 36.4779 36.8845 37.1307 37.6151 37.8492 38.3507 38.5897 38.9753 41.1889 41.3226 42.6858 45.0426 46.1634 46.3392 46.7709 47.6117 47.7039 47.7663 47.8615 47.9778 48.0756 48.1020 48.1563 48.2128 48.2486 48.3041 48.4031 48.4605 48.5643 48.5942 48.6342 48.7492 48.8223 48.8979 49.0310 49.0581 49.1762 49.2846 49.5945 49.8730 50.2740 51.3967 51.4433 51.9625 52.5064 52.9143 53.3052 53.4348 54.2677 54.6692 54.8312 55.8464 57.2127 60.9914 64.9599 65.1628 66.2731 66.9867 67.1652 67.3489 68.5350 68.9286 69.4958 70.0342 70.8612 71.9708 72.6171 72.9010 73.1240 73.5510 74.5519 74.5674 75.6536 75.8390 77.5482 81.0621 82.9364 88.1392 88.9477 89.1682 270.3878 686.6260 688.5027 688.9966 691.3117 692.6682 694.6113 695.6182 697.1840 699.5422 890.4775 891.4142 899.3149 -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 0.703958 -0.394298 -0.395351 -0.411113 -0.823329 0.522522 0.524728 0.484429 0.458599 0.456819 -0.939594 0.470341 -0.939713 0.470760 0.468321 0.470237 -0.909572 0.463721 -0.856763 0.474860 -0.904252 0.463689 -0.868025 0.472930 0.468485 -0.909100 0.461086 0.462231 -0.885698 0.468828 0.470266 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 4.2960 9.3943 9.3954 9.4111 8.8233 0.4775 0.4753 0.5156 0.5414 0.5432 8.9396 0.5297 8.9397 0.5292 0.5317 0.5298 8.9096 0.5363 8.8568 0.5251 8.9043 0.5363 8.8680 0.5271 0.5315 8.9091 0.5389 0.5378 8.8857 0.5312 0.5297 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 0.7040 -0.3943 -0.3954 -0.4111 -0.8233 0.5225 0.5247 0.4844 0.4586 0.4568 -0.9396 0.4703 -0.9397 0.4708 0.4683 0.4702 -0.9096 0.4637 -0.8568 0.4749 -0.9043 0.4637 -0.8680 0.4729 0.4685 -0.9091 0.4611 0.4622 -0.8857 0.4688 0.4703 3.6649 1.0052 1.0027 0.9970 1.8009 0.7451 0.7448 0.7510 0.7802 0.7879 1.6288 0.8082 1.6378 0.8059 0.7998 0.8043 1.6420 0.8099 1.7388 0.7683 1.6451 0.8051 1.6864 0.7605 0.7712 1.6408 0.8127 0.7729 1.6678 0.7656 0.7879 3.6649 1.0052 1.0027 0.9970 1.8009 0.7451 0.7448 0.7510 0.7802 0.7879 1.6288 0.8082 1.6378 0.8059 0.7998 0.8043 1.6420 0.8099 1.7388 0.7683 1.6451 0.8051 1.6864 0.7605 0.7712 1.6408 0.8127 0.7729 1.6678 0.7656 0.7879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9694 0.9555 0.8768 0.7859 0.4720 0.4842 0.2655 0.2544 0.7491 0.7655 0.7576 0.6329 0.6834 0.1736 0.6296 0.6504 0.1736 0.1132 0.1516 0.6601 0.1509 0.7390 0.1150 0.6884 0.1523 0.7625 0.7562 0.6606 0.7687 0.7650 0.7191 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 25 14 18 15 22 16 17 17 28 18 19 18 21 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013118044 -1010.510269956766 -1.83822 0.72555 -1.11268 19.91458 -17.53820 2.37638 3.44566 -3.91799 -0.47233 2.66615 6.77681 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:.058,-1.6605,-.5065;1.0967,-2.3108,-1.1581;-1.106,-2.4194,-.534;.4191,-1.423,.8346;-.2137,-.3796,-1.2157;-1.1139,.1064,-.9526;.5495,.3361,-1.2548;-.3207,4.2589,-.3148;3.0211,1.8316,1.2175;.8353,1.1275,1.718;1.4955,1.4283,-1.3793;2.2113,1.3647,-.6967;-2.3258,.7538,-.5927;-2.3371,.7138,.3973;.9647,2.2007,-1.1055;-3.0359,.1475,-.9052;3.4185,1.3453,.4879;3.4375,.4127,.7964;-.2519,3.2998,-.2656;-1.1249,2.9668,-.5018;.3134,1.8525,2.0778;.1605,2.4368,1.312;-4.0906,-1.1012,-1.5376;-4.0014,-1.0168,-2.4928;-3.5694,-1.8825,-1.3242;-2.135,.6257,2.0824;-1.2615,1.0702,2.1614;-1.9427,-.3056,2.2315;3.3597,-1.2691,1.2843;3.6308,-1.747,.4934;2.4019,-1.3848,1.3055; 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 1072.1763978837 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 0.015 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:.058,-1.6605,-.5065;1.0967,-2.3108,-1.1581;-1.106,-2.4194,-.534;.4191,-1.423,.8346;-.2137,-.3796,-1.2157;-1.1139,.1064,-.9526;.5495,.3361,-1.2548;-.3207,4.2589,-.3148;3.0211,1.8316,1.2175;.8353,1.1275,1.718;1.4955,1.4283,-1.3793;2.2113,1.3647,-.6967;-2.3258,.7538,-.5927;-2.3371,.7138,.3973;.9647,2.2007,-1.1055;-3.0359,.1475,-.9052;3.4185,1.3453,.4879;3.4375,.4127,.7964;-.2519,3.2998,-.2656;-1.1249,2.9668,-.5018;.3134,1.8525,2.0778;.1605,2.4368,1.312;-4.0906,-1.1012,-1.5376;-4.0014,-1.0168,-2.4928;-3.5694,-1.8825,-1.3242;-2.135,.6257,2.0824;-1.2615,1.0702,2.1614;-1.9427,-.3056,2.2315;3.3597,-1.2691,1.2843;3.6308,-1.747,.4934;2.4019,-1.3848,1.3055; 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 2248 GEPOL Volume 1398.4614 GEPOL Surface-area 1061.2968 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59687279 1072.17639788 -2082.77327067 -3536.13726821 1453.36399753 -0.09255381 -2014.91910115 1004.32222836 2.00624764 60.999856559797 60.999856559797 121.999713119595 -64.261081159810 -5.525681983241 -69.786763143051 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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-16.0609 -16.0076 -15.9282 -15.8766 -15.8646 -15.2597 -14.9792 -13.6019 -13.2709 -13.0735 -13.0403 -12.8739 -12.6920 -12.5167 -12.3191 -12.2562 -12.1903 -12.0517 -11.8576 -11.8246 -11.5279 -11.2187 -10.6146 -10.3866 -10.2826 -10.2766 -10.1669 -10.1245 -10.0363 -9.9915 2.4189 3.4231 3.7875 4.2864 4.6427 5.7391 5.8187 5.9109 6.1879 6.6880 7.0947 7.1568 7.9408 8.0436 8.3247 8.5029 8.9171 8.9440 9.5431 9.7245 10.5194 10.7879 11.8169 13.0475 14.1625 14.9795 21.2823 22.1494 22.4551 22.6426 23.1654 23.3766 23.9132 24.0691 24.5720 24.7951 24.9583 25.1541 25.5639 25.7485 26.3300 26.5188 26.7533 26.8938 27.0630 27.1171 27.5935 27.9143 28.1220 28.3885 28.6462 29.0196 29.5210 29.6770 30.1040 30.3844 30.7468 30.9888 31.3069 31.5015 31.7208 31.7734 32.3112 32.3691 32.6744 32.8260 33.0640 33.2454 33.7527 34.0122 34.2602 34.7842 34.8669 35.2375 35.2802 35.8129 36.2170 36.4785 36.8751 37.1286 37.5970 37.8398 38.3231 38.5657 38.9785 41.1880 41.3010 42.6764 45.0542 46.1301 46.3247 46.7796 47.6151 47.7134 47.7644 47.8697 47.9847 48.0742 48.1021 48.1576 48.2103 48.2487 48.3074 48.4070 48.4677 48.5621 48.5970 48.6366 48.7502 48.8204 48.8980 49.0077 49.0502 49.1690 49.2814 49.5962 49.8827 50.2830 51.3971 51.4446 51.9662 52.5066 52.9128 53.3073 53.4388 54.2697 54.6764 54.8426 55.8592 57.2136 60.9950 64.9250 65.1268 66.2500 66.9802 67.1407 67.3517 68.5237 68.9257 69.4861 70.0283 70.8523 71.9678 72.5689 72.8718 73.0322 73.5860 74.5380 74.5517 75.6738 75.8222 77.5459 81.0573 82.9461 88.1385 88.9295 89.1466 270.3709 686.6191 688.4906 688.9835 691.3167 692.6689 694.6258 695.6211 697.1903 699.5436 890.4639 891.4097 899.3190 -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 0.704645 -0.394764 -0.395853 -0.411433 -0.822953 0.522528 0.524666 0.484446 0.458712 0.456704 -0.939476 0.470206 -0.939935 0.470616 0.468211 0.470438 -0.909503 0.463659 -0.856582 0.474945 -0.904444 0.463708 -0.867888 0.472969 0.468668 -0.909117 0.461108 0.462191 -0.885596 0.468755 0.470369 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2954 9.3948 9.3959 9.4114 8.8230 0.4775 0.4753 0.5156 0.5413 0.5433 8.9395 0.5298 8.9399 0.5294 0.5318 0.5296 8.9095 0.5363 8.8566 0.5251 8.9044 0.5363 8.8679 0.5270 0.5313 8.9091 0.5389 0.5378 8.8856 0.5312 0.5296 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7046 -0.3948 -0.3959 -0.4114 -0.8230 0.5225 0.5247 0.4844 0.4587 0.4567 -0.9395 0.4702 -0.9399 0.4706 0.4682 0.4704 -0.9095 0.4637 -0.8566 0.4749 -0.9044 0.4637 -0.8679 0.4730 0.4687 -0.9091 0.4611 0.4622 -0.8856 0.4688 0.4704 3.6642 1.0047 1.0021 0.9965 1.8013 0.7451 0.7449 0.7509 0.7800 0.7880 1.6290 0.8083 1.6376 0.8061 0.7999 0.8042 1.6421 0.8099 1.7390 0.7682 1.6448 0.8051 1.6867 0.7604 0.7709 1.6408 0.8127 0.7730 1.6679 0.7657 0.7877 3.6642 1.0047 1.0021 0.9965 1.8013 0.7451 0.7449 0.7509 0.7800 0.7880 1.6290 0.8083 1.6376 0.8061 0.7999 0.8042 1.6421 0.8099 1.7390 0.7682 1.6448 0.8051 1.6867 0.7604 0.7709 1.6408 0.8127 0.7730 1.6679 0.7657 0.7877 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9686 0.9551 0.8763 0.7865 0.4719 0.4842 0.2657 0.2545 0.7491 0.7655 0.7578 0.6331 0.6834 0.1736 0.6296 0.6500 0.1736 0.1133 0.1519 0.6600 0.1511 0.7390 0.1153 0.6881 0.1522 0.7624 0.7562 0.6607 0.7686 0.7651 0.7190 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 25 14 18 15 22 16 17 17 28 18 19 18 21 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013118057 -1010.510388110868 -1.83383 0.71911 -1.11472 19.91971 -17.53562 2.38409 3.41684 -3.90504 -0.48820 2.67672 6.80367 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:.0595,-1.6608,-.504;1.0994,-2.3119,-1.154;-1.1039,-2.4217,-.5313;.4183,-1.4206,.8375;-.2119,-.3818,-1.2153;-1.1099,.1067,-.949;.5517,.3329,-1.2597;-.316,4.259,-.312;3.0235,1.8322,1.2173;.8362,1.1289,1.7198;1.4954,1.4293,-1.3796;2.2099,1.3658,-.6957;-2.324,.7532,-.5968;-2.3356,.718,.3934;.9627,2.2001,-1.105;-3.0332,.1436,-.9059;3.4202,1.347,.4859;3.4403,.4134,.7917;-.2546,3.2987,-.2636;-1.1307,2.9728,-.4996;.3121,1.8529,2.0786;.158,2.435,1.3113;-4.0936,-1.0983,-1.5358;-4.0057,-1.0142,-2.4914;-3.5733,-1.8811,-1.3232;-2.1361,.6243,2.0791;-1.261,1.0652,2.1599;-1.9462,-.308,2.2264;3.3586,-1.2678,1.2841;3.6324,-1.749,.4958;2.4003,-1.385,1.3034; 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 1072.1223361603 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 1.922e-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:.0595,-1.6608,-.504;1.0994,-2.3119,-1.154;-1.1039,-2.4217,-.5313;.4183,-1.4206,.8375;-.2119,-.3818,-1.2153;-1.1099,.1067,-.949;.5517,.3329,-1.2597;-.316,4.259,-.312;3.0235,1.8322,1.2173;.8362,1.1289,1.7198;1.4954,1.4293,-1.3796;2.2099,1.3658,-.6957;-2.324,.7532,-.5968;-2.3356,.718,.3934;.9627,2.2001,-1.105;-3.0332,.1436,-.9059;3.4202,1.347,.4859;3.4403,.4134,.7917;-.2546,3.2987,-.2636;-1.1307,2.9728,-.4996;.3121,1.8529,2.0786;.158,2.435,1.3113;-4.0936,-1.0983,-1.5358;-4.0057,-1.0142,-2.4914;-3.5733,-1.8811,-1.3232;-2.1361,.6243,2.0791;-1.261,1.0652,2.1599;-1.9462,-.308,2.2264;3.3586,-1.2678,1.2841;3.6324,-1.749,.4958;2.4003,-1.385,1.3034; 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 2249 GEPOL Volume 1398.5108 GEPOL Surface-area 1061.6182 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59688956 1072.12233616 -2082.71922572 -3536.04174577 1453.32252005 -0.09262774 -2014.91239712 1004.31550756 2.00625439 60.999857176097 60.999857176097 121.999714352193 -64.260064392938 -5.525585476026 -69.785649868964 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 -681.7550 -681.6019 -681.5610 -530.9073 -530.8287 -530.5816 -530.4747 -530.3117 -530.2746 -530.2719 -530.1916 -530.1746 -192.2055 -35.6567 -34.3445 -34.3335 -31.2637 -30.7871 -30.6264 -30.5442 -30.3944 -30.2351 -30.0513 -29.8581 -29.7111 -17.6614 -17.1367 -16.5658 -16.2310 -16.1985 -16.1507 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47.7562 47.8696 47.9859 48.0701 48.0999 48.1563 48.2118 48.2495 48.3073 48.4050 48.4696 48.5682 48.5958 48.6389 48.7435 48.8142 48.8901 48.9957 49.0456 49.1658 49.2807 49.5784 49.8819 50.2826 51.4000 51.4400 51.9681 52.4929 52.9184 53.3079 53.4438 54.2840 54.6833 54.8644 55.8615 57.2090 61.0106 64.9095 65.1086 66.2545 66.9699 67.1355 67.3696 68.4928 68.9316 69.4739 70.0187 70.8430 71.9744 72.5384 72.8542 73.0181 73.5793 74.5246 74.5579 75.6830 75.8116 77.5352 81.0468 82.9554 88.1221 88.9215 89.1336 270.3584 686.6128 688.4819 688.9773 691.3262 692.6746 694.6348 695.6224 697.1883 699.5379 890.4514 891.4060 899.3107 -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 0.705009 -0.395192 -0.396319 -0.411585 -0.822404 0.522625 0.524675 0.484468 0.458815 0.456624 -0.939545 0.470161 -0.940079 0.470549 0.468143 0.470450 -0.909527 0.463694 -0.856479 0.475136 -0.904594 0.463710 -0.867766 0.473089 0.468825 -0.909059 0.461061 0.462155 -0.885802 0.468754 0.470409 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 4.2950 9.3952 9.3963 9.4116 8.8224 0.4774 0.4753 0.5155 0.5412 0.5434 8.9395 0.5298 8.9401 0.5295 0.5319 0.5295 8.9095 0.5363 8.8565 0.5249 8.9046 0.5363 8.8678 0.5269 0.5312 8.9091 0.5389 0.5378 8.8858 0.5312 0.5296 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 0.7050 -0.3952 -0.3963 -0.4116 -0.8224 0.5226 0.5247 0.4845 0.4588 0.4566 -0.9395 0.4702 -0.9401 0.4705 0.4681 0.4705 -0.9095 0.4637 -0.8565 0.4751 -0.9046 0.4637 -0.8678 0.4731 0.4688 -0.9091 0.4611 0.4622 -0.8858 0.4688 0.4704 3.6638 1.0041 1.0015 0.9964 1.8021 0.7449 0.7450 0.7509 0.7799 0.7881 1.6289 0.8083 1.6374 0.8061 0.7999 0.8042 1.6420 0.8099 1.7392 0.7679 1.6445 0.8051 1.6870 0.7603 0.7707 1.6409 0.8127 0.7730 1.6676 0.7657 0.7877 3.6638 1.0041 1.0015 0.9964 1.8021 0.7449 0.7450 0.7509 0.7799 0.7881 1.6289 0.8083 1.6374 0.8061 0.7999 0.8042 1.6420 0.8099 1.7392 0.7679 1.6445 0.8051 1.6870 0.7603 0.7707 1.6409 0.8127 0.7730 1.6676 0.7657 0.7877 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9679 0.9548 0.8758 0.7874 0.4714 0.4847 0.2660 0.2542 0.7490 0.7655 0.7579 0.6331 0.6835 0.1735 0.6298 0.6495 0.1735 0.1132 0.1524 0.6601 0.1509 0.7391 0.1155 0.6879 0.1521 0.7622 0.7562 0.6608 0.7687 0.7651 0.7187 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 25 14 18 15 22 16 17 17 28 18 19 18 21 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013117044 -1010.510402502716 -1.84206 0.72824 -1.11382 19.91954 -17.53826 2.38128 3.39180 -3.88360 -0.49180 2.67450 6.79803 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:.0595,-1.6608,-.504;1.0994,-2.3119,-1.154;-1.1039,-2.4217,-.5313;.4183,-1.4206,.8375;-.2119,-.3818,-1.2153;-1.1099,.1067,-.949;.5517,.3329,-1.2597;-.316,4.259,-.312;3.0235,1.8322,1.2173;.8362,1.1289,1.7198;1.4954,1.4293,-1.3796;2.2099,1.3658,-.6957;-2.324,.7532,-.5968;-2.3356,.718,.3934;.9627,2.2001,-1.105;-3.0332,.1436,-.9059;3.4202,1.347,.4859;3.4403,.4134,.7917;-.2546,3.2987,-.2636;-1.1307,2.9728,-.4996;.3121,1.8529,2.0786;.158,2.435,1.3113;-4.0936,-1.0983,-1.5358;-4.0057,-1.0142,-2.4914;-3.5733,-1.8811,-1.3232;-2.1361,.6243,2.0791;-1.261,1.0652,2.1599;-1.9462,-.308,2.2264;3.3586,-1.2678,1.2841;3.6324,-1.749,.4958;2.4003,-1.385,1.3034; 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 1072.1223361603 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 1.922e-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 0.009 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:.0595,-1.6608,-.504;1.0994,-2.3119,-1.154;-1.1039,-2.4217,-.5313;.4183,-1.4206,.8375;-.2119,-.3818,-1.2153;-1.1099,.1067,-.949;.5517,.3329,-1.2597;-.316,4.259,-.312;3.0235,1.8322,1.2173;.8362,1.1289,1.7198;1.4954,1.4293,-1.3796;2.2099,1.3658,-.6957;-2.324,.7532,-.5968;-2.3356,.718,.3934;.9627,2.2001,-1.105;-3.0332,.1436,-.9059;3.4202,1.347,.4859;3.4403,.4134,.7917;-.2546,3.2987,-.2636;-1.1307,2.9728,-.4996;.3121,1.8529,2.0786;.158,2.435,1.3113;-4.0936,-1.0983,-1.5358;-4.0057,-1.0142,-2.4914;-3.5733,-1.8811,-1.3232;-2.1361,.6243,2.0791;-1.261,1.0652,2.1599;-1.9462,-.308,2.2264;3.3586,-1.2678,1.2841;3.6324,-1.749,.4958;2.4003,-1.385,1.3034; 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 2249 GEPOL Volume 1398.5108 GEPOL Surface-area 1061.6182 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1010.59691450 1072.12233616 -2082.71925066 -3536.04311114 1453.32386048 -0.09262765 -2014.91414214 1004.31722764 2.00625269 60.999857172925 60.999857172925 121.999714345850 -64.260109960787 -5.525587007053 -69.785696967840 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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