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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.193,-1.2186,.5021;-2.5046,-1.3373,1.0065;-.473,-.3427,1.3315;-.5913,-2.497,.5666;-1.1752,-.6884,-.847;-1.6218,-1.2716,-1.4693;1.9185,.4303,2.0353;-1.0698,2.5367,-.1278;3.8193,-1.0569,-2.1559;1.1127,.3811,-2.3016;1.4494,1.0552,-1.6661;1.9972,2.163,-.4581;2.3055,1.5271,.2248;.3681,-.0316,-1.8347;1.1513,2.4875,-.1058;-.6132,2.7265,.7201;-.4974,1.8535,1.1118;2.7077,.3596,1.4906;2.6407,-.5388,1.0906;2.9843,-1.5301,-2.2103;2.3031,-.8179,-2.2927;-3.5452,1.6072,1.6413;-3.314,.6877,1.4842;-2.7415,2.0884,1.4257;-1.8178,1.9412,-1.6223;-1.7069,1.0063,-1.3686;-1.1106,2.0899,-2.2576;2.492,-2.1137,.3981;2.6626,-1.9481,-.5573;1.5527,-2.3205,.4532; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1052.5736241949 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 2.061e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.050 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.193,-1.2186,.5021;-2.5046,-1.3373,1.0065;-.473,-.3427,1.3315;-.5913,-2.497,.5666;-1.1752,-.6884,-.847;-1.6218,-1.2716,-1.4693;1.9185,.4303,2.0353;-1.0698,2.5367,-.1278;3.8193,-1.0569,-2.1559;1.1127,.3811,-2.3016;1.4494,1.0552,-1.6661;1.9972,2.163,-.4581;2.3055,1.5271,.2248;.3681,-.0316,-1.8347;1.1513,2.4875,-.1058;-.6132,2.7265,.7201;-.4974,1.8535,1.1118;2.7077,.3596,1.4906;2.6407,-.5388,1.0906;2.9843,-1.5301,-2.2103;2.3031,-.8179,-2.2927;-3.5452,1.6072,1.6413;-3.314,.6877,1.4842;-2.7415,2.0884,1.4257;-1.8178,1.9412,-1.6223;-1.7069,1.0063,-1.3686;-1.1106,2.0899,-2.2576;2.492,-2.1137,.3981;2.6626,-1.9481,-.5573;1.5527,-2.3205,.4532; 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 2160 GEPOL Volume 1392.3547 GEPOL Surface-area 1031.2385 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14062302 1052.57362419 -2062.71424722 -3513.44975572 1450.73550851 -0.12926383 -2014.10506093 1003.96443791 2.00615180 60.999948997809 60.999948997809 121.999897995617 -64.223528508438 -5.519364454759 -69.742892963197 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4457 -681.3548 -681.3276 -530.1565 -530.0608 -530.0252 -529.9301 -529.9192 -529.9164 -529.8186 -529.7999 -529.7862 -191.7294 -35.3150 -34.0473 -33.9500 -30.3566 -30.2451 -30.0040 -29.9336 -29.8805 -29.7949 -29.6366 -29.4698 -29.3436 -17.0773 -15.9595 -15.8814 -15.7804 -15.7565 -15.7182 -15.6606 -15.6325 -15.5633 -15.5022 -14.9247 -14.7977 -13.2271 -12.8461 -12.7790 -12.6824 -12.5235 -12.4842 -12.2893 -12.1043 -12.0664 -11.9628 -11.8749 -11.6704 -11.6158 -11.2660 -10.7852 -10.0232 -9.9277 -9.9195 -9.8675 -9.8626 -9.8151 -9.7880 -9.6921 -9.6693 2.5923 3.8161 4.1686 4.6405 4.8551 5.5215 6.0324 6.2917 6.8967 7.0242 7.6289 7.8763 8.4713 8.5601 8.7557 9.2093 9.3231 9.9034 10.0236 10.2103 11.1934 12.8606 13.5869 14.4843 15.4084 22.1675 22.6023 23.1165 23.5181 23.6217 24.1401 24.4721 24.5297 24.9763 25.2316 25.6158 25.7663 25.9791 26.3299 26.4071 26.9097 26.9235 27.0230 27.1036 27.8037 27.9169 28.0889 28.3015 28.5786 28.8146 29.1839 29.6892 29.9882 30.4599 30.7670 31.1709 31.3631 31.5795 31.8430 32.2078 32.3642 32.4406 32.5141 32.8535 32.9689 33.0863 33.2929 33.7577 34.3011 34.5872 34.7807 34.9194 35.0952 36.2378 36.5224 36.6432 37.4191 37.5509 37.6671 38.5399 40.0337 40.8439 41.6393 42.5581 43.2941 43.5144 45.0149 46.4923 46.9463 47.7606 48.1255 48.2079 48.2767 48.3893 48.4133 48.4176 48.4619 48.5081 48.7282 48.7974 48.8526 48.9079 48.9324 49.0000 49.0468 49.0903 49.2012 49.2481 49.2807 49.3498 49.5002 49.6393 49.8507 49.9439 50.2118 50.2450 50.8015 51.4035 51.8049 52.3493 52.5530 53.4825 54.0231 54.3330 54.5891 54.8026 55.3776 56.3325 56.8674 63.1805 65.8892 66.4889 67.2696 67.4945 68.0197 68.0607 68.6643 69.0810 69.5825 70.1328 70.8065 71.9832 73.2228 73.3700 74.3104 74.4815 74.7048 75.0983 75.6847 75.7994 75.8595 85.2733 87.6522 89.2190 89.2772 271.0336 688.7007 689.4762 690.5522 690.8965 694.3647 694.7624 695.4309 696.0909 696.7610 890.5810 891.1955 899.0223 -1.0000000 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 B F F F O 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 0.694489 -0.417528 -0.415050 -0.420650 -0.753720 0.475962 0.452171 0.455616 0.455677 -0.946719 0.451887 -0.940545 0.451376 0.456504 0.439663 -0.918365 0.451565 -0.920679 0.457162 -0.920651 0.460480 -0.929804 0.451742 0.433720 -0.907282 0.467713 0.455623 -0.933304 0.454924 0.458026 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 B F F F O 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 4.3055 9.4175 9.4150 9.4206 8.7537 0.5240 0.5478 0.5444 0.5443 8.9467 0.5481 8.9405 0.5486 0.5435 0.5603 8.9184 0.5484 8.9207 0.5428 8.9207 0.5395 8.9298 0.5483 0.5663 8.9073 0.5323 0.5444 8.9333 0.5451 0.5420 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6945 -0.4175 -0.4150 -0.4206 -0.7537 0.4760 0.4522 0.4556 0.4557 -0.9467 0.4519 -0.9405 0.4514 0.4565 0.4397 -0.9184 0.4516 -0.9207 0.4572 -0.9207 0.4605 -0.9298 0.4517 0.4337 -0.9073 0.4677 0.4556 -0.9333 0.4549 0.4580 3.6722 0.9825 0.9851 0.9793 1.9061 0.7519 0.7856 0.8197 0.7763 1.5997 0.8266 1.5983 0.8241 0.8094 0.8292 1.6282 0.8009 1.6172 0.8202 1.6194 0.8162 1.5422 0.8015 0.8215 1.6393 0.8011 0.7838 1.6076 0.8225 0.7974 3.6722 0.9825 0.9851 0.9793 1.9061 0.7519 0.7856 0.8197 0.7763 1.5997 0.8266 1.5983 0.8241 0.8094 0.8292 1.6282 0.8009 1.6172 0.8202 1.6194 0.8162 1.5422 0.8015 0.8215 1.6393 0.8011 0.7838 1.6076 0.8225 0.7974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9018 0.8835 0.8878 0.9103 0.7436 0.1117 0.7720 0.6663 0.1519 0.7776 0.6558 0.7043 0.1710 0.1695 0.6705 0.7107 0.1538 0.1164 0.7451 0.6553 0.1645 0.6438 0.1659 0.7543 0.7609 0.6820 0.7686 0.6565 0.7358 0 1 0 2 0 3 0 4 4 5 4 25 6 17 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012721898 -1010.054207599566 12.21997 -11.60322 0.61675 12.55138 -12.93201 -0.38063 -8.94996 7.45796 -1.49200 1.65871 4.21609 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.195,-1.2173,.5027;-2.5068,-1.3388,1.0065;-.4787,-.3377,1.3321;-.5893,-2.4929,.5709;-1.1773,-.6891,-.8457;-1.6218,-1.2731,-1.4693;1.9175,.4325,2.033;-1.07,2.5351,-.1244;3.8221,-1.0583,-2.157;1.1111,.3806,-2.3023;1.4447,1.0574,-1.6677;1.9994,2.1631,-.4592;2.3063,1.5256,.2224;.3671,-.0324,-1.8346;1.1554,2.4891,-.1053;-.6091,2.7259,.7212;-.4986,1.8534,1.1159;2.7078,.3598,1.4891;2.6393,-.5383,1.0888;2.9854,-1.5302,-2.2096;2.3055,-.8169,-2.292;-3.5477,1.6063,1.6337;-3.3148,.6856,1.4839;-2.7392,2.0852,1.4268;-1.8185,1.9417,-1.6219;-1.7074,1.0061,-1.3686;-1.108,2.0916,-2.2541;2.4928,-2.1149,.398;2.6643,-1.9496,-.5574;1.5532,-2.3217,.4516; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1052.5538910054 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 2.057e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.189 sec Total time needed 0.199 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.195,-1.2173,.5027;-2.5068,-1.3388,1.0065;-.4787,-.3377,1.3321;-.5893,-2.4929,.5709;-1.1773,-.6891,-.8457;-1.6218,-1.2731,-1.4693;1.9175,.4325,2.033;-1.07,2.5351,-.1244;3.8221,-1.0583,-2.157;1.1111,.3806,-2.3023;1.4447,1.0574,-1.6677;1.9994,2.1631,-.4592;2.3063,1.5256,.2224;.3671,-.0324,-1.8346;1.1554,2.4891,-.1053;-.6091,2.7259,.7212;-.4986,1.8534,1.1159;2.7078,.3598,1.4891;2.6393,-.5383,1.0888;2.9854,-1.5302,-2.2096;2.3055,-.8169,-2.292;-3.5477,1.6063,1.6337;-3.3148,.6856,1.4839;-2.7392,2.0852,1.4268;-1.8185,1.9417,-1.6219;-1.7074,1.0061,-1.3686;-1.108,2.0916,-2.2541;2.4928,-2.1149,.398;2.6643,-1.9496,-.5574;1.5532,-2.3217,.4516; 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 2160 GEPOL Volume 1392.4593 GEPOL Surface-area 1031.3093 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14067090 1052.55389101 -2062.69456191 -3513.41544666 1450.72088475 -0.12936398 -2014.09846680 1003.95779590 2.00615850 60.999944723822 60.999944723822 121.999889447643 -64.222643644166 -5.519285996583 -69.741929640749 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4377 -681.3558 -681.3278 -530.1565 -530.0584 -530.0203 -529.9310 -529.9241 -529.9215 -529.8208 -529.8065 -529.7814 -191.7252 -35.3142 -34.0432 -33.9512 -30.3517 -30.2415 -30.0018 -29.9324 -29.8777 -29.7912 -29.6360 -29.4686 -29.3456 -17.0801 -15.9552 -15.8765 -15.7763 -15.7523 -15.7141 -15.6570 -15.6273 -15.5611 -15.4975 -14.9254 -14.7958 -13.2247 -12.8465 -12.7805 -12.6809 -12.5211 -12.4817 -12.2907 -12.1055 -12.0670 -11.9641 -11.8745 -11.6680 -11.6152 -11.2647 -10.7852 -10.0228 -9.9259 -9.9194 -9.8669 -9.8622 -9.8145 -9.7894 -9.6943 -9.6688 2.5907 3.8125 4.1643 4.6377 4.8491 5.5185 6.0312 6.2883 6.8981 7.0274 7.6236 7.8706 8.4689 8.5580 8.7555 9.2039 9.3162 9.9004 10.0229 10.2109 11.1927 12.8826 13.5849 14.4846 15.4115 22.1697 22.6038 23.1175 23.5066 23.6170 24.1403 24.4725 24.5311 24.9810 25.2311 25.6204 25.7616 25.9739 26.3270 26.4105 26.9086 26.9222 27.0216 27.1070 27.8030 27.9214 28.0954 28.3021 28.5810 28.8134 29.1776 29.6937 29.9876 30.4478 30.7678 31.1741 31.3579 31.5697 31.8425 32.2045 32.3603 32.4434 32.5218 32.8533 32.9674 33.0852 33.2821 33.7584 34.2988 34.5875 34.7855 34.9142 35.0823 36.2320 36.5258 36.6458 37.4201 37.5513 37.6701 38.5306 40.0351 40.8379 41.6455 42.5617 43.2838 43.5161 45.0216 46.5022 46.9634 47.7600 48.1239 48.2068 48.2761 48.3895 48.4128 48.4162 48.4605 48.5062 48.7274 48.8006 48.8545 48.9082 48.9362 49.0001 49.0513 49.0971 49.2023 49.2494 49.2876 49.3508 49.4971 49.6379 49.8520 49.9445 50.2088 50.2599 50.7949 51.4078 51.8099 52.3463 52.5356 53.4820 54.0247 54.3351 54.5940 54.8079 55.3882 56.3334 56.8788 63.2349 65.8745 66.4659 67.2691 67.4801 68.0098 68.0452 68.6735 69.0594 69.5920 70.1227 70.8042 72.0099 73.2201 73.3442 74.2916 74.4892 74.6806 75.1044 75.6625 75.7693 75.8335 85.3010 87.6511 89.2321 89.2817 271.0587 688.7044 689.4653 690.5412 690.8974 694.3657 694.7593 695.4362 696.0832 696.7544 890.5809 891.1979 899.0192 -1.0000000 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 B F F F O 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 0.693622 -0.417841 -0.415336 -0.420054 -0.752829 0.476051 0.452189 0.455367 0.455771 -0.946492 0.451823 -0.940699 0.451284 0.456423 0.439765 -0.918411 0.451585 -0.920567 0.457141 -0.920481 0.460418 -0.929652 0.451764 0.433704 -0.907242 0.467652 0.455538 -0.933398 0.454947 0.457959 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 B F F F O 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 4.3064 9.4178 9.4153 9.4201 8.7528 0.5239 0.5478 0.5446 0.5442 8.9465 0.5482 8.9407 0.5487 0.5436 0.5602 8.9184 0.5484 8.9206 0.5429 8.9205 0.5396 8.9297 0.5482 0.5663 8.9072 0.5323 0.5445 8.9334 0.5451 0.5420 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6936 -0.4178 -0.4153 -0.4201 -0.7528 0.4761 0.4522 0.4554 0.4558 -0.9465 0.4518 -0.9407 0.4513 0.4564 0.4398 -0.9184 0.4516 -0.9206 0.4571 -0.9205 0.4604 -0.9297 0.4518 0.4337 -0.9072 0.4677 0.4555 -0.9334 0.4549 0.4580 3.6731 0.9820 0.9847 0.9801 1.9071 0.7519 0.7856 0.8199 0.7762 1.5999 0.8266 1.5981 0.8243 0.8094 0.8291 1.6280 0.8010 1.6173 0.8203 1.6196 0.8162 1.5424 0.8014 0.8214 1.6393 0.8011 0.7839 1.6075 0.8224 0.7974 3.6731 0.9820 0.9847 0.9801 1.9071 0.7519 0.7856 0.8199 0.7762 1.5999 0.8266 1.5981 0.8243 0.8094 0.8291 1.6280 0.8010 1.6173 0.8203 1.6196 0.8162 1.5424 0.8014 0.8214 1.6393 0.8011 0.7839 1.6075 0.8224 0.7974 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9012 0.8828 0.8885 0.9117 0.7434 0.1116 0.7720 0.6667 0.1517 0.7775 0.6560 0.7046 0.1707 0.1693 0.6705 0.7108 0.1539 0.1163 0.7449 0.6554 0.1645 0.6441 0.1659 0.7542 0.7611 0.6821 0.7686 0.6565 0.7359 0 1 0 2 0 3 0 4 4 5 4 25 6 17 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012721306 -1010.054241737513 12.23919 -11.61759 0.62161 12.53251 -12.91832 -0.38580 -8.95173 7.46989 -1.48184 1.65260 4.20058 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2018,-1.2141,.505;-2.5149,-1.3389,1.0069;-.4917,-.3286,1.3352;-.5913,-2.4855,.5804;-1.1823,-.6902,-.842;-1.6234,-1.2743,-1.4686;1.9156,.4368,2.027;-1.0598,2.5343,-.1192;3.8272,-1.0574,-2.1579;1.1076,.3803,-2.3046;1.4425,1.0565,-1.67;2.0013,2.1653,-.4625;2.3093,1.5268,.2171;.3657,-.0327,-1.8337;1.1589,2.49,-.1048;-.6074,2.7248,.7309;-.493,1.8503,1.1207;2.7066,.3617,1.4833;2.6385,-.5376,1.086;2.9898,-1.5304,-2.2089;2.309,-.8183,-2.2924;-3.5484,1.6006,1.6326;-3.3181,.6806,1.4734;-2.7405,2.0787,1.4167;-1.8183,1.943,-1.6177;-1.7083,1.0061,-1.3666;-1.1044,2.0931,-2.2472;2.4968,-2.1174,.397;2.6676,-1.9517,-.5585;1.5569,-2.3241,.4497; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1052.3658973125 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 2.050e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.039 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2018,-1.2141,.505;-2.5149,-1.3389,1.0069;-.4917,-.3286,1.3352;-.5913,-2.4855,.5804;-1.1823,-.6902,-.842;-1.6234,-1.2743,-1.4686;1.9156,.4368,2.027;-1.0598,2.5343,-.1192;3.8272,-1.0574,-2.1579;1.1076,.3803,-2.3046;1.4425,1.0565,-1.67;2.0013,2.1653,-.4625;2.3093,1.5268,.2171;.3657,-.0327,-1.8337;1.1589,2.49,-.1048;-.6074,2.7248,.7309;-.493,1.8503,1.1207;2.7066,.3617,1.4833;2.6385,-.5376,1.086;2.9898,-1.5304,-2.2089;2.309,-.8183,-2.2924;-3.5484,1.6006,1.6326;-3.3181,.6806,1.4734;-2.7405,2.0787,1.4167;-1.8183,1.943,-1.6177;-1.7083,1.0061,-1.3666;-1.1044,2.0931,-2.2472;2.4968,-2.1174,.397;2.6676,-1.9517,-.5585;1.5569,-2.3241,.4497; 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 2163 GEPOL Volume 1392.6198 GEPOL Surface-area 1031.6775 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14068187 1052.36589731 -2062.50657918 -3513.02508354 1450.51850436 -0.12961546 -2014.09306526 1003.95238340 2.00616394 60.999945114085 60.999945114085 121.999890228171 -64.221715509049 -5.519126622644 -69.740842131692 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4297 -681.3556 -681.3205 -530.1575 -530.0597 -530.0233 -529.9364 -529.9337 -529.9231 -529.8257 -529.8068 -529.7828 -191.7162 -35.3107 -34.0355 -33.9489 -30.3467 -30.2381 -30.0025 -29.9315 -29.8772 -29.7875 -29.6406 -29.4695 -29.3523 -17.0876 -15.9499 -15.8677 -15.7731 -15.7483 -15.7115 -15.6542 -15.6206 -15.5571 -15.4893 -14.9242 -14.7923 -13.2198 -12.8436 -12.7796 -12.6817 -12.5181 -12.4794 -12.2959 -12.1066 -12.0698 -11.9700 -11.8727 -11.6628 -11.6153 -11.2607 -10.7878 -10.0160 -9.9312 -9.9227 -9.8683 -9.8654 -9.8117 -9.7922 -9.6987 -9.6727 2.5861 3.8094 4.1584 4.6313 4.8437 5.5058 6.0340 6.2852 6.8903 7.0279 7.6209 7.8645 8.4602 8.5493 8.7520 9.1864 9.3037 9.8945 10.0168 10.2099 11.1954 12.9249 13.5818 14.4905 15.4179 22.1703 22.6120 23.1221 23.5010 23.6096 24.1356 24.4759 24.5293 24.9904 25.2306 25.6257 25.7657 25.9751 26.3233 26.4133 26.9109 26.9258 27.0184 27.1053 27.7971 27.9319 28.1037 28.2907 28.5846 28.8169 29.1749 29.7025 29.9975 30.4486 30.7602 31.1860 31.3419 31.5458 31.8420 32.2028 32.3499 32.4408 32.5281 32.8408 32.9504 33.0780 33.2616 33.7573 34.2961 34.5845 34.7897 34.9021 35.0702 36.2287 36.5348 36.6501 37.4211 37.5643 37.6771 38.5101 40.0387 40.8421 41.6666 42.6034 43.3227 43.5032 45.0309 46.5216 46.9962 47.7573 48.1176 48.2037 48.2758 48.3913 48.4095 48.4159 48.4535 48.5039 48.7302 48.8035 48.8562 48.9057 48.9395 48.9952 49.0556 49.1034 49.1928 49.2515 49.3002 49.3560 49.4883 49.6409 49.8616 49.9481 50.2101 50.2618 50.7843 51.3998 51.8255 52.3413 52.5165 53.5051 54.0430 54.3346 54.5891 54.8242 55.3832 56.3315 56.8987 63.3452 65.8505 66.4624 67.2566 67.4666 67.9962 68.0137 68.6640 69.0042 69.5659 70.1002 70.7864 72.0603 73.2408 73.3297 74.3107 74.4763 74.6092 75.1072 75.5757 75.7415 75.7814 85.3565 87.6436 89.2524 89.2903 271.1028 688.6981 689.4371 690.5625 690.9014 694.3777 694.7544 695.4101 696.0629 696.7228 890.5706 891.2095 899.0086 -1.0000000 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 B F F F O 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 0.692319 -0.418605 -0.416099 -0.418956 -0.751239 0.476312 0.452292 0.455046 0.456030 -0.945945 0.451638 -0.940425 0.451431 0.456166 0.439502 -0.918569 0.451559 -0.920421 0.457113 -0.920004 0.460253 -0.929980 0.451823 0.433430 -0.907257 0.467586 0.455385 -0.933085 0.455021 0.457677 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 B F F F O 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 4.3077 9.4186 9.4161 9.4190 8.7512 0.5237 0.5477 0.5450 0.5440 8.9459 0.5484 8.9404 0.5486 0.5438 0.5605 8.9186 0.5484 8.9204 0.5429 8.9200 0.5397 8.9300 0.5482 0.5666 8.9073 0.5324 0.5446 8.9331 0.5450 0.5423 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6923 -0.4186 -0.4161 -0.4190 -0.7512 0.4763 0.4523 0.4550 0.4560 -0.9459 0.4516 -0.9404 0.4514 0.4562 0.4395 -0.9186 0.4516 -0.9204 0.4571 -0.9200 0.4603 -0.9300 0.4518 0.4334 -0.9073 0.4676 0.4554 -0.9331 0.4550 0.4577 3.6746 0.9809 0.9837 0.9813 1.9087 0.7517 0.7855 0.8201 0.7760 1.6004 0.8267 1.5983 0.8242 0.8095 0.8292 1.6276 0.8015 1.6175 0.8203 1.6202 0.8163 1.5421 0.8017 0.8217 1.6391 0.8011 0.7841 1.6078 0.8223 0.7974 3.6746 0.9809 0.9837 0.9813 1.9087 0.7517 0.7855 0.8201 0.7760 1.6004 0.8267 1.5983 0.8242 0.8095 0.8292 1.6276 0.8015 1.6175 0.8203 1.6202 0.8163 1.5421 0.8017 0.8217 1.6391 0.8011 0.7841 1.6078 0.8223 0.7974 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8993 0.8809 0.8905 0.9147 0.7431 0.1113 0.7719 0.6675 0.1512 0.7773 0.6566 0.7055 0.1698 0.1688 0.6704 0.7117 0.1540 0.1156 0.7443 0.6555 0.1643 0.6451 0.1658 0.7535 0.7611 0.6824 0.7686 0.6566 0.7367 0 1 0 2 0 3 0 4 4 5 4 25 6 17 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012720182 -1010.054259656324 12.31634 -11.66004 0.65630 12.48788 -12.89110 -0.40322 -9.00245 7.48510 -1.51735 1.70166 4.32528 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2058,-1.2129,.5067;-2.5197,-1.3375,1.0074;-.4971,-.3265,1.3378;-.5952,-2.4837,.5842;-1.1847,-.69,-.84;-1.6252,-1.2733,-1.4674;1.9146,.4378,2.0234;-1.0611,2.5346,-.1132;3.829,-1.0566,-2.158;1.107,.3795,-2.3055;1.4428,1.0554,-1.6713;2.003,2.1662,-.4654;2.3112,1.5284,.2149;.3653,-.0329,-1.8338;1.1609,2.4912,-.1072;-.6028,2.7247,.7334;-.4912,1.8504,1.1246;2.7059,.3628,1.4804;2.6389,-.5369,1.0839;2.9924,-1.5304,-2.2091;2.3107,-.8196,-2.2929;-3.5518,1.5978,1.6221;-3.3186,.6769,1.4722;-2.7404,2.0741,1.4167;-1.8166,1.944,-1.6152;-1.708,1.0072,-1.3635;-1.1023,2.0924,-2.2443;2.4991,-2.1181,.3966;2.6703,-1.9524,-.5588;1.5592,-2.3245,.4488; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1052.2428828852 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 2.049e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.049 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2058,-1.2129,.5067;-2.5197,-1.3375,1.0074;-.4971,-.3265,1.3378;-.5952,-2.4837,.5842;-1.1847,-.69,-.84;-1.6252,-1.2733,-1.4674;1.9146,.4378,2.0234;-1.0611,2.5346,-.1132;3.829,-1.0566,-2.158;1.107,.3795,-2.3055;1.4428,1.0554,-1.6713;2.003,2.1662,-.4654;2.3112,1.5284,.2149;.3653,-.0329,-1.8338;1.1609,2.4912,-.1072;-.6028,2.7247,.7334;-.4912,1.8504,1.1246;2.7059,.3628,1.4804;2.6389,-.5369,1.0839;2.9924,-1.5304,-2.2091;2.3107,-.8196,-2.2929;-3.5518,1.5978,1.6221;-3.3186,.6769,1.4722;-2.7404,2.0741,1.4167;-1.8166,1.944,-1.6152;-1.708,1.0072,-1.3635;-1.1023,2.0924,-2.2443;2.4991,-2.1181,.3966;2.6703,-1.9524,-.5588;1.5592,-2.3245,.4488; 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 2166 GEPOL Volume 1392.5892 GEPOL Surface-area 1031.7865 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14063859 1052.24288289 -2062.38352147 -3512.78035572 1450.39683425 -0.12960631 -2014.09826902 1003.95763043 2.00615863 60.999947220818 60.999947220818 121.999894441636 -64.222247431119 -5.519104074846 -69.741351505965 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.4278 -681.3519 -681.3201 -530.1584 -530.0591 -530.0213 -529.9385 -529.9380 -529.9268 -529.8273 -529.8105 -529.7785 -191.7137 -35.3079 -34.0322 -33.9467 -30.3477 -30.2409 -30.0052 -29.9318 -29.8802 -29.7911 -29.6433 -29.4732 -29.3535 -17.0889 -15.9504 -15.8691 -15.7760 -15.7495 -15.7142 -15.6550 -15.6210 -15.5544 -15.4892 -14.9223 -14.7905 -13.2179 -12.8429 -12.7809 -12.6825 -12.5182 -12.4780 -12.2966 -12.1064 -12.0704 -11.9723 -11.8728 -11.6608 -11.6163 -11.2590 -10.7879 -10.0201 -9.9282 -9.9260 -9.8696 -9.8660 -9.8134 -9.7945 -9.7014 -9.6709 2.5851 3.8065 4.1570 4.6315 4.8445 5.5016 6.0384 6.2853 6.8887 7.0322 7.6211 7.8660 8.4550 8.5496 8.7529 9.1833 9.3023 9.8928 10.0132 10.2077 11.1927 12.9348 13.5789 14.4928 15.4170 22.1701 22.6122 23.1222 23.4946 23.6083 24.1363 24.4791 24.5320 24.9936 25.2304 25.6267 25.7647 25.9744 26.3218 26.4128 26.9104 26.9227 27.0208 27.1121 27.7945 27.9371 28.1128 28.2910 28.5826 28.8154 29.1756 29.7062 29.9952 30.4394 30.7569 31.1910 31.3363 31.5402 31.8423 32.2019 32.3436 32.4413 32.5299 32.8394 32.9452 33.0774 33.2575 33.7590 34.2992 34.5889 34.7872 34.8977 35.0608 36.2294 36.5379 36.6538 37.4213 37.5659 37.6835 38.5045 40.0366 40.8237 41.6728 42.6100 43.3089 43.4841 45.0297 46.5260 46.9982 47.7530 48.1136 48.2005 48.2728 48.3872 48.4067 48.4136 48.4517 48.5008 48.7281 48.8051 48.8536 48.9044 48.9377 48.9907 49.0533 49.1036 49.1871 49.2500 49.3006 49.3554 49.4844 49.6398 49.8694 49.9472 50.1970 50.2754 50.7914 51.4016 51.8298 52.3363 52.5023 53.5168 54.0452 54.3279 54.5940 54.8288 55.3804 56.3297 56.9008 63.3688 65.8448 66.4630 67.2509 67.4719 67.9900 68.0071 68.6759 68.9967 69.5600 70.0896 70.7835 72.0712 73.2453 73.3394 74.3112 74.4749 74.6191 75.1029 75.5564 75.7397 75.7725 85.3671 87.6342 89.2548 89.2875 271.1074 688.7029 689.4236 690.5658 690.9089 694.3737 694.7499 695.4025 696.0504 696.7132 890.5638 891.2118 899.0016 -1.0000000 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 B F F F O 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 0.692181 -0.419002 -0.416427 -0.418700 -0.750781 0.476351 0.452313 0.455001 0.456129 -0.945734 0.451554 -0.940502 0.451475 0.456009 0.439499 -0.918705 0.451589 -0.920394 0.457127 -0.919829 0.460213 -0.930054 0.451971 0.433402 -0.907451 0.467606 0.455278 -0.932809 0.455139 0.457549 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 B F F F O 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 4.3078 9.4190 9.4164 9.4187 8.7508 0.5236 0.5477 0.5450 0.5439 8.9457 0.5484 8.9405 0.5485 0.5440 0.5605 8.9187 0.5484 8.9204 0.5429 8.9198 0.5398 8.9301 0.5480 0.5666 8.9075 0.5324 0.5447 8.9328 0.5449 0.5425 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6922 -0.4190 -0.4164 -0.4187 -0.7508 0.4764 0.4523 0.4550 0.4561 -0.9457 0.4516 -0.9405 0.4515 0.4560 0.4395 -0.9187 0.4516 -0.9204 0.4571 -0.9198 0.4602 -0.9301 0.4520 0.4334 -0.9075 0.4676 0.4553 -0.9328 0.4551 0.4575 3.6747 0.9805 0.9833 0.9815 1.9091 0.7517 0.7854 0.8201 0.7760 1.6005 0.8268 1.5983 0.8241 0.8095 0.8292 1.6273 0.8015 1.6175 0.8203 1.6204 0.8164 1.5421 0.8018 0.8216 1.6387 0.8011 0.7843 1.6081 0.8221 0.7973 3.6747 0.9805 0.9833 0.9815 1.9091 0.7517 0.7854 0.8201 0.7760 1.6005 0.8268 1.5983 0.8241 0.8095 0.8292 1.6273 0.8015 1.6175 0.8203 1.6204 0.8164 1.5421 0.8018 0.8216 1.6387 0.8011 0.7843 1.6081 0.8221 0.7973 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8982 0.8803 0.8915 0.9156 0.7430 0.1113 0.7719 0.6678 0.1507 0.7772 0.6568 0.7059 0.1693 0.1688 0.6704 0.7118 0.1540 0.1155 0.7442 0.6556 0.1643 0.6456 0.1657 0.7529 0.7614 0.6823 0.7687 0.6566 0.7373 0 1 0 2 0 3 0 4 4 5 4 25 6 17 7 15 7 24 8 19 9 10 9 13 9 20 10 11 11 12 11 14 12 17 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012717977 -1010.054266594523 12.35589 -11.69134 0.66456 12.47240 -12.88243 -0.41003 -9.00722 7.50671 -1.50051 1.69154 4.29954 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 B F F F O 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 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2058,-1.2129,.5067;-2.5197,-1.3375,1.0074;-.4971,-.3265,1.3378;-.5952,-2.4837,.5842;-1.1847,-.69,-.84;-1.6252,-1.2733,-1.4674;1.9146,.4378,2.0234;-1.0611,2.5346,-.1132;3.829,-1.0566,-2.158;1.107,.3795,-2.3055;1.4428,1.0554,-1.6713;2.003,2.1662,-.4654;2.3112,1.5284,.2149;.3653,-.0329,-1.8338;1.1609,2.4912,-.1072;-.6028,2.7247,.7334;-.4912,1.8504,1.1246;2.7059,.3628,1.4804;2.6389,-.5369,1.0839;2.9924,-1.5304,-2.2091;2.3107,-.8196,-2.2929;-3.5518,1.5978,1.6221;-3.3186,.6769,1.4722;-2.7404,2.0741,1.4167;-1.8166,1.944,-1.6152;-1.708,1.0072,-1.3635;-1.1023,2.0924,-2.2443;2.4991,-2.1181,.3966;2.6703,-1.9524,-.5588;1.5592,-2.3245,.4488; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1052.2428828852 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 2.049e-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 0.026 sec Total time needed 0.042 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2058,-1.2129,.5067;-2.5197,-1.3375,1.0074;-.4971,-.3265,1.3378;-.5952,-2.4837,.5842;-1.1847,-.69,-.84;-1.6252,-1.2733,-1.4674;1.9146,.4378,2.0234;-1.0611,2.5346,-.1132;3.829,-1.0566,-2.158;1.107,.3795,-2.3055;1.4428,1.0554,-1.6713;2.003,2.1662,-.4654;2.3112,1.5284,.2149;.3653,-.0329,-1.8338;1.1609,2.4912,-.1072;-.6028,2.7247,.7334;-.4912,1.8504,1.1246;2.7059,.3628,1.4804;2.6389,-.5369,1.0839;2.9924,-1.5304,-2.2091;2.3107,-.8196,-2.2929;-3.5518,1.5978,1.6221;-3.3186,.6769,1.4722;-2.7404,2.0741,1.4167;-1.8166,1.944,-1.6152;-1.708,1.0072,-1.3635;-1.1023,2.0924,-2.2443;2.4991,-2.1181,.3966;2.6703,-1.9524,-.5588;1.5592,-2.3245,.4488; 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 2166 GEPOL Volume 1392.5892 GEPOL Surface-area 1031.7865 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14062093 1052.24288289 -2062.38350382 -3512.77949466 1450.39599084 -0.12960561 -2014.09710758 1003.95648664 2.00615976 60.999947222629 60.999947222629 121.999894445259 -64.222214031923 -5.519102652230 -69.741316684152 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4286 -681.3530 -681.3197 -530.1550 -530.0584 -530.0203 -529.9362 -529.9349 -529.9268 -529.8263 -529.8084 -529.7802 -191.7140 -35.3080 -34.0324 -33.9467 -30.3469 -30.2402 -30.0046 -29.9317 -29.8795 -29.7904 -29.6427 -29.4728 -29.3534 -17.0889 -15.9500 -15.8685 -15.7754 -15.7491 -15.7136 -15.6547 -15.6207 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