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:-1.8946,.3512,-.0695;-2.1914,.1678,-1.4438;-1.8971,1.7436,.1816;-2.9048,-.2545,.6869;-.6337,-.2573,.2881;.0866,.0491,-.2726;2.0158,.8939,1.7795;-.9011,-1.0019,3.4708;.1663,2.46,-.3749;1.1913,-2.6586,-.7949;1.9299,-2.0265,-.6937;1.714,.7437,-2.5496;1.0207,.0867,-2.7512;.5367,-2.3444,-.1589;2.3178,.2609,-1.9547;-1.699,-1.5318,3.6105;-2.2254,-1.3434,2.83;2.6525,1.2766,1.1511;2.0994,1.8177,.5489;1.0617,2.6297,-.6869;1.206,1.9728,-1.4051;.4926,.1951,2.7276;.0506,.0455,1.862;.1249,1.0283,3.0401;-.1084,-1.3522,-2.9471;.3273,-1.8769,-2.2475;-.8666,-.9536,-2.5071;3.1461,-.6843,-.6031;3.0241,.0031,.0993;4.0928,-.8041,-.7062; 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 1051.0571520103 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 2.043e-02 Time for diagonalization 0.012 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 0.039 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:-1.8946,.3512,-.0695;-2.1914,.1678,-1.4438;-1.8971,1.7436,.1816;-2.9048,-.2545,.6869;-.6337,-.2573,.2881;.0866,.0491,-.2726;2.0158,.8939,1.7795;-.9011,-1.0019,3.4708;.1663,2.46,-.3749;1.1913,-2.6586,-.7949;1.9299,-2.0265,-.6937;1.714,.7437,-2.5496;1.0207,.0867,-2.7512;.5367,-2.3444,-.1589;2.3178,.2609,-1.9547;-1.699,-1.5318,3.6105;-2.2254,-1.3434,2.83;2.6525,1.2766,1.1511;2.0994,1.8177,.5489;1.0617,2.6297,-.6869;1.206,1.9728,-1.4051;.4926,.1951,2.7276;.0506,.0455,1.862;.1249,1.0283,3.0401;-.1084,-1.3522,-2.9471;.3273,-1.8769,-2.2475;-.8666,-.9536,-2.5071;3.1461,-.6843,-.6031;3.0241,.0031,.0993;4.0928,-.8041,-.7062; 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 1392.3190 GEPOL Surface-area 1028.8857 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14404813 1051.05715201 -2061.20120014 -3509.85739647 1448.65619633 -0.13431391 -2014.09076436 1003.94671623 2.00617297 60.999916061858 60.999916061858 121.999832123716 -64.220452871875 -5.520815832265 -69.741268704140 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 -681.3403 -681.2825 -681.2709 -530.2625 -530.1993 -530.0216 -529.9405 -529.9379 -529.9218 -529.8882 -529.7701 -529.6541 -191.6372 -35.2316 -33.9598 -33.8950 -30.4237 -30.2572 -30.0687 -29.9915 -29.7667 -29.6838 -29.6725 -29.5478 -29.3674 -17.0066 -16.1307 -15.9999 -15.8785 -15.8576 -15.7775 -15.6394 -15.5466 -15.4395 -15.3904 -14.8608 -14.7106 -13.1471 -13.1267 -12.6922 -12.5580 -12.4889 -12.3963 -12.3273 -12.2501 -12.0463 -11.9940 -11.6522 -11.5852 -11.5274 -11.2097 -10.8084 -10.1356 -10.0282 -9.9378 -9.9124 -9.8384 -9.8027 -9.7263 -9.7095 -9.6723 2.5045 3.8163 4.4271 4.5249 5.1586 5.6278 6.1473 6.5047 6.7693 7.2414 7.6725 7.8470 8.3762 8.6178 8.8090 9.0946 9.2911 9.4887 9.7256 9.8289 11.2350 13.2476 13.4649 13.9696 15.5457 22.2680 22.9167 23.1171 23.4004 23.9086 24.0504 24.1907 24.3796 24.7441 25.1792 25.6119 25.7188 26.3271 26.5195 26.5850 26.7120 26.9780 27.3008 27.5026 27.7744 27.8187 28.1446 28.3559 28.6795 28.9733 29.4231 30.1729 30.3973 30.5287 30.7542 31.1260 31.4920 31.7134 31.7717 31.9175 32.4127 32.5155 32.7779 32.9729 33.0707 33.3177 33.4379 33.8429 34.1583 34.7016 35.0814 35.2717 35.5489 36.1467 36.6157 37.2534 37.5535 37.6288 38.1379 38.9300 39.1584 39.8919 40.4618 40.8708 42.6816 43.5720 45.1582 46.5509 46.6671 47.6447 47.9152 48.0962 48.1959 48.3562 48.3763 48.4502 48.4770 48.5940 48.6413 48.7366 48.7884 48.8799 48.9384 49.0665 49.1300 49.2018 49.2132 49.2565 49.3414 49.3992 49.4589 49.7165 50.0034 50.1178 50.3449 50.5687 50.9736 51.4316 51.8127 52.3508 52.7232 53.3476 53.6082 54.0930 54.5929 55.2612 55.6413 56.9262 57.3081 63.4608 66.0710 66.9355 67.1640 67.7335 68.2353 68.5083 68.9970 69.2248 69.8761 69.9407 70.5350 71.6341 73.2491 73.6056 73.8108 74.1585 74.5143 74.7957 75.0816 75.3330 75.4662 84.5621 87.7975 89.1536 89.3127 270.9524 687.2613 689.5057 691.5605 692.8779 693.3500 694.5274 695.0088 695.9506 697.2543 890.3613 890.9592 898.6535 -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 0.691370 -0.423726 -0.424150 -0.407846 -0.768066 0.456742 0.448246 0.438184 0.454479 -0.915542 0.460093 -0.944440 0.446966 0.449145 0.449460 -0.939823 0.441380 -0.938048 0.449614 -0.928013 0.457277 -0.901990 0.479005 0.462671 -0.928184 0.446135 0.455020 -0.903118 0.469337 0.467821 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 4.3086 9.4237 9.4241 9.4078 8.7681 0.5433 0.5518 0.5618 0.5455 8.9155 0.5399 8.9444 0.5530 0.5509 0.5505 8.9398 0.5586 8.9380 0.5504 8.9280 0.5427 8.9020 0.5210 0.5373 8.9282 0.5539 0.5450 8.9031 0.5307 0.5322 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 0.6914 -0.4237 -0.4241 -0.4078 -0.7681 0.4567 0.4482 0.4382 0.4545 -0.9155 0.4601 -0.9444 0.4470 0.4491 0.4495 -0.9398 0.4414 -0.9380 0.4496 -0.9280 0.4573 -0.9020 0.4790 0.4627 -0.9282 0.4461 0.4550 -0.9031 0.4693 0.4678 3.6775 0.9792 0.9746 0.9886 1.8709 0.7883 0.8214 0.8289 0.7989 1.6232 0.8109 1.5957 0.8283 0.7962 0.8207 1.5300 0.8018 1.6059 0.8254 1.6118 0.8180 1.6741 0.7934 0.7707 1.6089 0.8285 0.8047 1.6786 0.8062 0.7662 3.6775 0.9792 0.9746 0.9886 1.8709 0.7883 0.8214 0.8289 0.7989 1.6232 0.8109 1.5957 0.8283 0.7962 0.8207 1.5300 0.8018 1.6059 0.8254 1.6118 0.8180 1.6741 0.7934 0.7707 1.6089 0.8285 0.8047 1.6786 0.8062 0.7662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8754 0.8927 0.9326 0.9076 0.7322 0.1405 0.7025 0.1176 0.7286 0.1034 0.7456 0.6871 0.7609 0.1392 0.1226 0.6863 0.6921 0.1564 0.1433 0.1269 0.7783 0.6749 0.1780 0.1498 0.6612 0.6400 0.7697 0.6884 0.7310 0.6253 0.7637 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013049841 -1010.055150623539 22.82586 -20.54289 2.28298 -3.85095 4.32642 0.47548 1.55027 -1.02068 0.52958 2.39134 6.07831 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:-1.8941,.3514,-.0688;-2.1927,.1679,-1.4426;-1.8974,1.7435,.1823;-2.9031,-.2549,.6892;-.6325,-.2567,.2879;.0875,.0496,-.2739;2.0145,.8947,1.7781;-.902,-1.0027,3.4707;.1654,2.4591,-.3768;1.1938,-2.6588,-.7999;1.9302,-2.0245,-.7001;1.7156,.7449,-2.5507;1.0216,.0866,-2.7508;.5417,-2.3503,-.1614;2.32,.2615,-1.9568;-1.7035,-1.5264,3.6152;-2.2291,-1.3436,2.8317;2.6521,1.2769,1.1507;2.0986,1.8176,.548;1.0607,2.6303,-.6869;1.2073,1.9708,-1.402;.4932,.1953,2.7295;.0522,.0441,1.8634;.1243,1.0288,3.0402;-.1078,-1.3512,-2.9467;.3255,-1.8762,-2.2457;-.8698,-.955,-2.508;3.1459,-.6823,-.6053;3.022,.0024,.0996;4.0948,-.8065,-.7004; 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 1050.9171603160 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 2.045e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.037 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:-1.8941,.3514,-.0688;-2.1927,.1679,-1.4426;-1.8974,1.7435,.1823;-2.9031,-.2549,.6892;-.6325,-.2567,.2879;.0875,.0496,-.2739;2.0145,.8947,1.7781;-.902,-1.0027,3.4707;.1654,2.4591,-.3768;1.1938,-2.6588,-.7999;1.9302,-2.0245,-.7001;1.7156,.7449,-2.5507;1.0216,.0866,-2.7508;.5417,-2.3503,-.1614;2.32,.2615,-1.9568;-1.7035,-1.5264,3.6152;-2.2291,-1.3436,2.8317;2.6521,1.2769,1.1507;2.0986,1.8176,.548;1.0607,2.6303,-.6869;1.2073,1.9708,-1.402;.4932,.1953,2.7295;.0522,.0441,1.8634;.1243,1.0288,3.0402;-.1078,-1.3512,-2.9467;.3255,-1.8762,-2.2457;-.8698,-.955,-2.508;3.1459,-.6823,-.6053;3.022,.0024,.0996;4.0948,-.8065,-.7004; 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 2167 GEPOL Volume 1392.4018 GEPOL Surface-area 1029.1600 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14407920 1050.91716032 -2061.06123952 -3509.57657588 1448.51533636 -0.13440897 -2014.08290136 1003.93882215 2.00618091 60.999913705514 60.999913705514 121.999827411028 -64.219458886635 -5.520743893136 -69.740202779770 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 -681.3395 -681.2808 -681.2706 -530.2614 -530.2119 -530.0168 -529.9422 -529.9386 -529.9153 -529.8889 -529.7688 -529.6574 -191.6369 -35.2307 -33.9577 -33.8956 -30.4217 -30.2536 -30.0709 -29.9900 -29.7702 -29.6791 -29.6664 -29.5427 -29.3643 -17.0031 -16.1207 -15.9955 -15.8706 -15.8547 -15.7926 -15.6340 -15.5394 -15.4336 -15.3851 -14.8599 -14.7088 -13.1503 -13.1269 -12.6923 -12.5576 -12.4883 -12.3983 -12.3264 -12.2500 -12.0431 -11.9982 -11.6523 -11.5831 -11.5290 -11.2091 -10.8058 -10.1364 -10.0284 -9.9392 -9.9112 -9.8370 -9.8018 -9.7247 -9.7076 -9.6722 2.5033 3.8130 4.4284 4.5175 5.1548 5.6263 6.1422 6.5007 6.7696 7.2380 7.6724 7.8530 8.3758 8.6160 8.8067 9.0930 9.2992 9.4891 9.7254 9.8258 11.2312 13.2474 13.4638 13.9651 15.5455 22.2619 22.9113 23.1128 23.4011 23.9072 24.0573 24.1866 24.3788 24.7442 25.1775 25.6089 25.7219 26.3217 26.5146 26.5783 26.7196 26.9889 27.2993 27.5052 27.7777 27.8151 28.1463 28.3543 28.6824 28.9727 29.4227 30.1662 30.3954 30.5247 30.7588 31.1273 31.4988 31.7263 31.7677 31.9070 32.4136 32.5132 32.7770 32.9748 33.0727 33.3145 33.4270 33.8365 34.1502 34.7025 35.0785 35.2707 35.5486 36.1423 36.6164 37.2534 37.5498 37.6293 38.1241 38.9226 39.1547 39.9037 40.4604 40.8778 42.6908 43.5681 45.1552 46.5556 46.6698 47.6453 47.9133 48.0973 48.1949 48.3510 48.3763 48.4498 48.4756 48.5936 48.6427 48.7305 48.7904 48.8794 48.9316 49.0660 49.1350 49.2037 49.2154 49.2591 49.3454 49.4020 49.4536 49.7133 50.0087 50.1109 50.3385 50.5672 50.9784 51.4331 51.8207 52.3520 52.7251 53.3584 53.6028 54.0871 54.5947 55.2640 55.6403 56.9231 57.3128 63.4602 66.0615 66.9355 67.1451 67.7535 68.2551 68.5060 68.9809 69.2257 69.8747 69.9160 70.5287 71.6317 73.2250 73.6093 73.7976 74.1674 74.5107 74.7763 75.0757 75.3310 75.4550 84.5499 87.7929 89.1584 89.3093 270.9491 687.2518 689.5030 691.5686 692.8735 693.3481 694.5456 695.0124 695.9455 697.2674 890.3669 890.9536 898.6498 -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 0.691302 -0.423766 -0.423956 -0.408121 -0.768144 0.456659 0.448133 0.438142 0.454469 -0.915432 0.460190 -0.944545 0.446876 0.449282 0.449500 -0.939814 0.441390 -0.937943 0.449557 -0.928005 0.457194 -0.901879 0.478944 0.462658 -0.928144 0.446282 0.454963 -0.903059 0.469309 0.467956 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 4.3087 9.4238 9.4240 9.4081 8.7681 0.5433 0.5519 0.5619 0.5455 8.9154 0.5398 8.9445 0.5531 0.5507 0.5505 8.9398 0.5586 8.9379 0.5504 8.9280 0.5428 8.9019 0.5211 0.5373 8.9281 0.5537 0.5450 8.9031 0.5307 0.5320 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 0.6913 -0.4238 -0.4240 -0.4081 -0.7681 0.4567 0.4481 0.4381 0.4545 -0.9154 0.4602 -0.9445 0.4469 0.4493 0.4495 -0.9398 0.4414 -0.9379 0.4496 -0.9280 0.4572 -0.9019 0.4789 0.4627 -0.9281 0.4463 0.4550 -0.9031 0.4693 0.4680 3.6776 0.9791 0.9749 0.9882 1.8706 0.7884 0.8215 0.8289 0.7989 1.6234 0.8109 1.5957 0.8283 0.7959 0.8206 1.5299 0.8018 1.6060 0.8255 1.6118 0.8182 1.6742 0.7935 0.7707 1.6091 0.8283 0.8046 1.6789 0.8061 0.7661 3.6776 0.9791 0.9749 0.9882 1.8706 0.7884 0.8215 0.8289 0.7989 1.6234 0.8109 1.5957 0.8283 0.7959 0.8206 1.5299 0.8018 1.6060 0.8255 1.6118 0.8182 1.6742 0.7935 0.7707 1.6091 0.8283 0.8046 1.6789 0.8061 0.7661 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8754 0.8929 0.9321 0.9079 0.7323 0.1403 0.7026 0.1176 0.7286 0.1033 0.7456 0.6869 0.7612 0.1394 0.1228 0.6861 0.6920 0.1566 0.1435 0.1270 0.7782 0.6749 0.1779 0.1499 0.6611 0.6402 0.7697 0.6880 0.7312 0.6253 0.7636 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013047328 -1010.055194278576 22.82427 -20.53921 2.28506 -3.86954 4.31762 0.44808 1.54020 -1.01121 0.52899 2.38791 6.06957 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:-1.8928,.3516,-.0672;-2.1938,.1676,-1.4405;-1.8968,1.7433,.1835;-2.9005,-.2555,.693;-.6306,-.2564,.288;.089,.0491,-.2753;2.013,.8952,1.7773;-.9126,-.9906,3.4806;.1633,2.4559,-.3803;1.1985,-2.6598,-.8108;1.9331,-2.0246,-.7087;1.7173,.7452,-2.5517;1.023,.0852,-2.75;.5484,-2.3603,-.1681;2.3222,.2615,-1.9584;-1.7036,-1.5335,3.6129;-2.2393,-1.3347,2.8394;2.6506,1.2771,1.1501;2.0958,1.8176,.5481;1.0595,2.6292,-.6861;1.2078,1.9726,-1.4033;.4933,.1935,2.7321;.0539,.044,1.865;.1251,1.0279,3.0421;-.1092,-1.3495,-2.9466;.3265,-1.8741,-2.2462;-.8719,-.9556,-2.5048;3.1462,-.6815,-.606;3.0227,.0053,.0969;4.0967,-.809,-.6953; 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 1050.8111615040 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 2.046e-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 0.029 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:-1.8928,.3516,-.0672;-2.1938,.1676,-1.4405;-1.8968,1.7433,.1835;-2.9005,-.2555,.693;-.6306,-.2564,.288;.089,.0491,-.2753;2.013,.8952,1.7773;-.9126,-.9906,3.4806;.1633,2.4559,-.3803;1.1985,-2.6598,-.8108;1.9331,-2.0246,-.7087;1.7173,.7452,-2.5517;1.023,.0852,-2.75;.5484,-2.3603,-.1681;2.3222,.2615,-1.9584;-1.7036,-1.5335,3.6129;-2.2393,-1.3347,2.8394;2.6506,1.2771,1.1501;2.0958,1.8176,.5481;1.0595,2.6292,-.6861;1.2078,1.9726,-1.4033;.4933,.1935,2.7321;.0539,.044,1.865;.1251,1.0279,3.0421;-.1092,-1.3495,-2.9466;.3265,-1.8741,-2.2462;-.8719,-.9556,-2.5048;3.1462,-.6815,-.606;3.0227,.0053,.0969;4.0967,-.809,-.6953; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2169 GEPOL Volume 1392.3242 GEPOL Surface-area 1029.3353 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14410317 1050.81116150 -2060.95526467 -3509.38871551 1448.43345084 -0.13456670 -2014.08027076 1003.93616760 2.00618360 60.999911984064 60.999911984064 121.999823968129 -64.218870975199 -5.520706662854 -69.739577638053 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 -681.3400 -681.2793 -681.2729 -530.2645 -530.2209 -530.0100 -529.9465 -529.9393 -529.9151 -529.8894 -529.7737 -529.6638 -191.6373 -35.2306 -33.9554 -33.8986 -30.4213 -30.2525 -30.0738 -29.9889 -29.7724 -29.6763 -29.6627 -29.5399 -29.3622 -17.0011 -16.1109 -15.9913 -15.8644 -15.8499 -15.8064 -15.6291 -15.5322 -15.4295 -15.3822 -14.8600 -14.7072 -13.1552 -13.1281 -12.6944 -12.5589 -12.4888 -12.4026 -12.3256 -12.2519 -12.0424 -12.0006 -11.6533 -11.5821 -11.5302 -11.2096 -10.8050 -10.1370 -10.0291 -9.9390 -9.9139 -9.8378 -9.8013 -9.7234 -9.7094 -9.6709 2.5039 3.8051 4.4325 4.5108 5.1492 5.6263 6.1394 6.4971 6.7648 7.2408 7.6726 7.8618 8.3690 8.6157 8.8036 9.0928 9.2969 9.4910 9.7221 9.8284 11.2292 13.2464 13.4657 13.9604 15.5498 22.2511 22.9033 23.1101 23.4016 23.8973 24.0510 24.1824 24.3735 24.7402 25.1756 25.6057 25.7207 26.3174 26.5117 26.6034 26.7263 26.9583 27.3002 27.5052 27.7783 27.8193 28.1405 28.3510 28.6906 28.9851 29.4248 30.1657 30.3964 30.5201 30.7620 31.1244 31.5000 31.7368 31.7738 31.9088 32.4143 32.5050 32.7721 32.9745 33.0732 33.3192 33.4254 33.8299 34.1458 34.6990 35.0746 35.2689 35.5436 36.1348 36.6156 37.2527 37.5414 37.6322 38.1036 38.9052 39.1505 39.8935 40.4612 40.9085 42.7141 43.5773 45.1509 46.5573 46.6689 47.6500 47.9125 48.0988 48.1955 48.3467 48.3811 48.4482 48.4758 48.5955 48.6457 48.7248 48.7896 48.8804 48.9277 49.0657 49.1378 49.2101 49.2175 49.2558 49.3439 49.4064 49.4506 49.7109 49.9987 50.1168 50.3372 50.5717 50.9835 51.4340 51.8292 52.3463 52.6973 53.3564 53.6048 54.0808 54.5890 55.2655 55.6400 56.9346 57.3051 63.4568 66.0490 66.9289 67.1172 67.7699 68.2641 68.4996 68.9817 69.2491 69.8697 69.9107 70.5331 71.6341 73.2354 73.6160 73.7726 74.1566 74.5088 74.7675 75.0738 75.3341 75.4317 84.5317 87.7945 89.1647 89.3041 270.9412 687.2486 689.4893 691.5778 692.8737 693.3508 694.5557 695.0195 695.9490 697.2645 890.3736 890.9450 898.6478 -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 0.691403 -0.423791 -0.423579 -0.408516 -0.768430 0.456513 0.447953 0.438136 0.454574 -0.914966 0.460403 -0.944718 0.446711 0.449572 0.449530 -0.939812 0.441414 -0.937879 0.449665 -0.927771 0.457094 -0.901878 0.478836 0.462677 -0.928523 0.446491 0.454829 -0.903228 0.469399 0.467893 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 4.3086 9.4238 9.4236 9.4085 8.7684 0.5435 0.5520 0.5619 0.5454 8.9150 0.5396 8.9447 0.5533 0.5504 0.5505 8.9398 0.5586 8.9379 0.5503 8.9278 0.5429 8.9019 0.5212 0.5373 8.9285 0.5535 0.5452 8.9032 0.5306 0.5321 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 0.6914 -0.4238 -0.4236 -0.4085 -0.7684 0.4565 0.4480 0.4381 0.4546 -0.9150 0.4604 -0.9447 0.4467 0.4496 0.4495 -0.9398 0.4414 -0.9379 0.4497 -0.9278 0.4571 -0.9019 0.4788 0.4627 -0.9285 0.4465 0.4548 -0.9032 0.4694 0.4679 3.6775 0.9791 0.9754 0.9877 1.8700 0.7886 0.8217 0.8288 0.7989 1.6243 0.8108 1.5955 0.8284 0.7953 0.8205 1.5298 0.8019 1.6061 0.8253 1.6123 0.8182 1.6740 0.7936 0.7706 1.6088 0.8282 0.8047 1.6786 0.8060 0.7662 3.6775 0.9791 0.9754 0.9877 1.8700 0.7886 0.8217 0.8288 0.7989 1.6243 0.8108 1.5955 0.8284 0.7953 0.8205 1.5298 0.8019 1.6061 0.8253 1.6123 0.8182 1.6740 0.7936 0.7706 1.6088 0.8282 0.8047 1.6786 0.8060 0.7662 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8753 0.8932 0.9313 0.9083 0.7324 0.1402 0.7029 0.1175 0.7287 0.1031 0.7454 0.6866 0.7616 0.1403 0.1229 0.6859 0.6921 0.1564 0.1439 0.1269 0.7780 0.6745 0.1780 0.1501 0.6615 0.6405 0.7697 0.6870 0.7313 0.6251 0.7637 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013042011 -1010.055208282162 22.80714 -20.53385 2.27329 -3.85287 4.32195 0.46908 1.53735 -0.98751 0.54985 2.38542 6.06326 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:-1.892,.3515,-.0661;-2.1938,.167,-1.4392;-1.8958,1.7432,.184;-2.8994,-.2553,.6949;-.6297,-.2566,.2886;.0897,.0481,-.2752;2.013,.8955,1.7773;-.913,-.9934,3.4797;.1624,2.4551,-.3812;1.2009,-2.6602,-.8167;1.9348,-2.0245,-.7119;1.7176,.7452,-2.5527;1.0231,.0853,-2.7497;.5514,-2.3665,-.1701;2.3229,.2618,-1.9595;-1.7093,-1.5266,3.6175;-2.2418,-1.3333,2.8409;2.65,1.2773,1.1494;2.0943,1.8177,.548;1.0589,2.6288,-.6862;1.2076,1.973,-1.404;.493,.1935,2.7335;.0537,.0429,1.8665;.1247,1.0283,3.0422;-.1097,-1.3479,-2.9466;.3269,-1.8735,-2.2472;-.8718,-.955,-2.5034;3.1469,-.6809,-.6068;3.0221,.0053,.0966;4.0972,-.8092,-.6928; 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 1050.7574338662 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 2.046e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.054 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:-1.892,.3515,-.0661;-2.1938,.167,-1.4392;-1.8958,1.7432,.184;-2.8994,-.2553,.6949;-.6297,-.2566,.2886;.0897,.0481,-.2752;2.013,.8955,1.7773;-.913,-.9934,3.4797;.1624,2.4551,-.3812;1.2009,-2.6602,-.8167;1.9348,-2.0245,-.7119;1.7176,.7452,-2.5527;1.0231,.0853,-2.7497;.5514,-2.3665,-.1701;2.3229,.2618,-1.9595;-1.7093,-1.5266,3.6175;-2.2418,-1.3333,2.8409;2.65,1.2773,1.1494;2.0943,1.8177,.548;1.0589,2.6288,-.6862;1.2076,1.973,-1.404;.493,.1935,2.7335;.0537,.0429,1.8665;.1247,1.0283,3.0422;-.1097,-1.3479,-2.9466;.3269,-1.8735,-2.2472;-.8718,-.955,-2.5034;3.1469,-.6809,-.6068;3.0221,.0053,.0966;4.0972,-.8092,-.6928; 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 2167 GEPOL Volume 1392.2576 GEPOL Surface-area 1029.3736 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14410132 1050.75743387 -2060.90153518 -3509.28023891 1448.37870373 -0.13447084 -2014.08038391 1003.93628259 2.00618348 60.999909854504 60.999909854504 121.999819709008 -64.218948696929 -5.520722034939 -69.739670731868 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 -681.3414 -681.2793 -681.2765 -530.2611 -530.2164 -530.0190 -529.9438 -529.9386 -529.9082 -529.8892 -529.7668 -529.6645 -191.6373 -35.2311 -33.9547 -33.9009 -30.4210 -30.2519 -30.0736 -29.9889 -29.7719 -29.6778 -29.6629 -29.5392 -29.3611 -17.0006 -16.1106 -15.9904 -15.8635 -15.8494 -15.8073 -15.6287 -15.5319 -15.4316 -15.3831 -14.8609 -14.7071 -13.1558 -13.1278 -12.6956 -12.5589 -12.4884 -12.4032 -12.3237 -12.2511 -12.0428 -12.0019 -11.6538 -11.5817 -11.5300 -11.2105 -10.8036 -10.1363 -10.0288 -9.9394 -9.9148 -9.8370 -9.7992 -9.7214 -9.7110 -9.6694 2.5050 3.8066 4.4315 4.5132 5.1490 5.6266 6.1398 6.4977 6.7656 7.2391 7.6724 7.8627 8.3717 8.6173 8.8035 9.0951 9.2967 9.4956 9.7223 9.8297 11.2302 13.2474 13.4654 13.9601 15.5519 22.2481 22.9002 23.1102 23.4028 23.8992 24.0567 24.1829 24.3713 24.7415 25.1727 25.6027 25.7195 26.3168 26.5123 26.5963 26.7254 26.9702 27.2971 27.5031 27.7777 27.8130 28.1427 28.3503 28.6892 28.9897 29.4297 30.1649 30.3957 30.5176 30.7632 31.1280 31.4994 31.7385 31.7787 31.9134 32.4157 32.5040 32.7721 32.9761 33.0738 33.3231 33.4276 33.8359 34.1432 34.6973 35.0692 35.2685 35.5386 36.1296 36.6154 37.2530 37.5325 37.6320 38.0856 38.8969 39.1479 39.8984 40.4615 40.9123 42.7158 43.5822 45.1500 46.5566 46.6682 47.6529 47.9118 48.0997 48.1971 48.3456 48.3810 48.4480 48.4752 48.5949 48.6469 48.7219 48.7885 48.8800 48.9268 49.0671 49.1405 49.2102 49.2144 49.2550 49.3431 49.4085 49.4486 49.7130 50.0007 50.1165 50.3364 50.5738 50.9886 51.4308 51.8359 52.3502 52.7043 53.3589 53.6074 54.0789 54.5902 55.2674 55.6378 56.9335 57.3055 63.4591 66.0480 66.9301 67.1248 67.7679 68.2608 68.5006 68.9794 69.2683 69.8751 69.9189 70.5373 71.6354 73.2304 73.6217 73.7837 74.1474 74.5132 74.7678 75.0807 75.3365 75.4397 84.5244 87.7969 89.1661 89.3029 270.9387 687.2494 689.4976 691.5744 692.8746 693.3551 694.5569 695.0273 695.9486 697.2704 890.3722 890.9433 898.6460 -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 0.691393 -0.423805 -0.423520 -0.408587 -0.768438 0.456453 0.447926 0.438122 0.454620 -0.914923 0.460522 -0.944709 0.446664 0.449731 0.449491 -0.939783 0.441397 -0.937866 0.449694 -0.927789 0.457076 -0.901885 0.478830 0.462633 -0.928589 0.446520 0.454766 -0.903144 0.469370 0.467831 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 4.3086 9.4238 9.4235 9.4086 8.7684 0.5435 0.5521 0.5619 0.5454 8.9149 0.5395 8.9447 0.5533 0.5503 0.5505 8.9398 0.5586 8.9379 0.5503 8.9278 0.5429 8.9019 0.5212 0.5374 8.9286 0.5535 0.5452 8.9031 0.5306 0.5322 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 0.6914 -0.4238 -0.4235 -0.4086 -0.7684 0.4565 0.4479 0.4381 0.4546 -0.9149 0.4605 -0.9447 0.4467 0.4497 0.4495 -0.9398 0.4414 -0.9379 0.4497 -0.9278 0.4571 -0.9019 0.4788 0.4626 -0.9286 0.4465 0.4548 -0.9031 0.4694 0.4678 3.6776 0.9791 0.9756 0.9876 1.8698 0.7887 0.8217 0.8288 0.7989 1.6245 0.8107 1.5954 0.8285 0.7950 0.8206 1.5298 0.8019 1.6061 0.8253 1.6124 0.8183 1.6739 0.7936 0.7707 1.6088 0.8282 0.8048 1.6787 0.8060 0.7662 3.6776 0.9791 0.9756 0.9876 1.8698 0.7887 0.8217 0.8288 0.7989 1.6245 0.8107 1.5954 0.8285 0.7950 0.8206 1.5298 0.8019 1.6061 0.8253 1.6124 0.8183 1.6739 0.7936 0.7707 1.6088 0.8282 0.8048 1.6787 0.8060 0.7662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8752 0.8932 0.9311 0.9085 0.7324 0.1401 0.7030 0.1174 0.7288 0.1030 0.7453 0.6864 0.7617 0.1405 0.1229 0.6858 0.6922 0.1564 0.1440 0.1268 0.7780 0.6744 0.1781 0.1502 0.6615 0.6406 0.7697 0.6867 0.7313 0.6251 0.7638 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013039956 -1010.055207209697 22.80515 -20.52471 2.28044 -3.86563 4.31351 0.44787 1.52759 -0.97819 0.54940 2.38806 6.06997 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:-1.891,.3511,-.0648;-2.193,.1665,-1.4379;-1.8945,1.7429,.1852;-2.8985,-.2553,.6964;-.629,-.2573,.2897;.0903,.0469,-.2741;2.0127,.8958,1.7767;-.9157,-.9918,3.4805;.1621,2.4562,-.3806;1.2036,-2.6623,-.8198;1.9368,-2.0251,-.7165;1.7176,.7456,-2.554;1.023,.0863,-2.751;.5538,-2.3689,-.1723;2.3232,.2622,-1.9611;-1.7102,-1.528,3.6168;-2.2458,-1.3287,2.8442;2.6495,1.2777,1.1484;2.094,1.8178,.5465;1.0582,2.6295,-.6877;1.2069,1.9701,-1.4023;.4924,.1942,2.735;.0532,.0414,1.8685;.124,1.0296,3.0419;-.1083,-1.3467,-2.9458;.326,-1.8737,-2.246;-.871,-.9538,-2.5048;3.1474,-.6803,-.6079;3.0201,.003,.098;4.0971,-.8084,-.6912; 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 1050.7230012372 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 2.046e-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 0.025 sec Total time needed 0.035 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:-1.891,.3511,-.0648;-2.193,.1665,-1.4379;-1.8945,1.7429,.1852;-2.8985,-.2553,.6964;-.629,-.2573,.2897;.0903,.0469,-.2741;2.0127,.8958,1.7767;-.9157,-.9918,3.4805;.1621,2.4562,-.3806;1.2036,-2.6623,-.8198;1.9368,-2.0251,-.7165;1.7176,.7456,-2.554;1.023,.0863,-2.751;.5538,-2.3689,-.1723;2.3232,.2622,-1.9611;-1.7102,-1.528,3.6168;-2.2458,-1.3287,2.8442;2.6495,1.2777,1.1484;2.094,1.8178,.5465;1.0582,2.6295,-.6877;1.2069,1.9701,-1.4023;.4924,.1942,2.735;.0532,.0414,1.8685;.124,1.0296,3.0419;-.1083,-1.3467,-2.9458;.326,-1.8737,-2.246;-.871,-.9538,-2.5048;3.1474,-.6803,-.6079;3.0201,.003,.098;4.0971,-.8084,-.6912; 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 1392.2573 GEPOL Surface-area 1029.5539 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14413508 1050.72300124 -2060.86713632 -3509.20769697 1448.34056065 -0.13456205 -2014.08313905 1003.93900397 2.00618078 60.999907611808 60.999907611808 121.999815223616 -64.219192481325 -5.520729424743 -69.739921906068 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 -681.3377 -681.2797 -681.2728 -530.2629 -530.2251 -530.0082 -529.9475 -529.9360 -529.9152 -529.8904 -529.7742 -529.6628 -191.6368 -35.2301 -33.9546 -33.8986 -30.4232 -30.2536 -30.0728 -29.9909 -29.7699 -29.6798 -29.6659 -29.5423 -29.3637 -17.0017 -16.1169 -15.9925 -15.8669 -15.8502 -15.8014 -15.6291 -15.5364 -15.4346 -15.3847 -14.8598 -14.7073 -13.1562 -13.1278 -12.6943 -12.5572 -12.4873 -12.4026 -12.3246 -12.2508 -12.0441 -12.0010 -11.6531 -11.5816 -11.5308 -11.2094 -10.8047 -10.1400 -10.0302 -9.9392 -9.9111 -9.8368 -9.8006 -9.7240 -9.7116 -9.6724 2.5044 3.8058 4.4310 4.5163 5.1490 5.6258 6.1399 6.4971 6.7683 7.2400 7.6745 7.8635 8.3723 8.6175 8.8023 9.0938 9.2997 9.4965 9.7257 9.8258 11.2270 13.2483 13.4635 13.9604 15.5505 22.2480 22.9003 23.1088 23.4054 23.8994 24.0565 24.1837 24.3750 24.7388 25.1715 25.6034 25.7221 26.3175 26.5131 26.6030 26.7281 26.9649 27.2984 27.5089 27.7792 27.8101 28.1465 28.3480 28.6899 28.9838 29.4271 30.1575 30.3938 30.5117 30.7632 31.1286 31.5005 31.7404 31.7771 31.9082 32.4151 32.5040 32.7716 32.9780 33.0737 33.3215 33.4252 33.8413 34.1387 34.6984 35.0737 35.2686 35.5388 36.1260 36.6167 37.2540 37.5274 37.6327 38.0822 38.8966 39.1401 39.9007 40.4589 40.9252 42.7241 43.5846 45.1509 46.5574 46.6696 47.6526 47.9128 48.0993 48.1973 48.3467 48.3788 48.4485 48.4738 48.5929 48.6447 48.7184 48.7890 48.8784 48.9264 49.0657 49.1420 49.2112 49.2136 49.2577 49.3467 49.4089 49.4482 49.7136 49.9951 50.1133 50.3374 50.5704 50.9866 51.4303 51.8364 52.3505 52.7015 53.3566 53.6064 54.0795 54.5938 55.2672 55.6370 56.9345 57.3147 63.4628 66.0470 66.9305 67.1311 67.7680 68.2592 68.5036 68.9784 69.2671 69.8747 69.9259 70.5360 71.6388 73.2319 73.6176 73.7875 74.1496 74.5214 74.7600 75.0867 75.3368 75.4494 84.5225 87.7959 89.1684 89.3033 270.9407 687.2443 689.5011 691.5780 692.8702 693.3484 694.5645 695.0248 695.9384 697.2782 890.3755 890.9432 898.6468 -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 0.691288 -0.423812 -0.423516 -0.408615 -0.768432 0.456498 0.447914 0.438088 0.454588 -0.914808 0.460537 -0.944808 0.446720 0.449796 0.449538 -0.939716 0.441385 -0.937786 0.449666 -0.927865 0.457109 -0.901943 0.478843 0.462609 -0.928670 0.446615 0.454754 -0.903164 0.469381 0.467805 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 4.3087 9.4238 9.4235 9.4086 8.7684 0.5435 0.5521 0.5619 0.5454 8.9148 0.5395 8.9448 0.5533 0.5502 0.5505 8.9397 0.5586 8.9378 0.5503 8.9279 0.5429 8.9019 0.5212 0.5374 8.9287 0.5534 0.5452 8.9032 0.5306 0.5322 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 0.6913 -0.4238 -0.4235 -0.4086 -0.7684 0.4565 0.4479 0.4381 0.4546 -0.9148 0.4605 -0.9448 0.4467 0.4498 0.4495 -0.9397 0.4414 -0.9378 0.4497 -0.9279 0.4571 -0.9019 0.4788 0.4626 -0.9287 0.4466 0.4548 -0.9032 0.4694 0.4678 3.6777 0.9791 0.9756 0.9876 1.8697 0.7886 0.8216 0.8289 0.7990 1.6247 0.8106 1.5953 0.8285 0.7949 0.8205 1.5299 0.8020 1.6062 0.8253 1.6122 0.8182 1.6737 0.7936 0.7707 1.6087 0.8281 0.8048 1.6786 0.8060 0.7662 3.6777 0.9791 0.9756 0.9876 1.8697 0.7886 0.8216 0.8289 0.7990 1.6247 0.8106 1.5953 0.8285 0.7949 0.8205 1.5299 0.8020 1.6062 0.8253 1.6122 0.8182 1.6737 0.7936 0.7707 1.6087 0.8281 0.8048 1.6786 0.8060 0.7662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8753 0.8932 0.9310 0.9088 0.7325 0.1401 0.7031 0.1172 0.7289 0.1029 0.7452 0.6864 0.7618 0.1407 0.1229 0.6857 0.6923 0.1564 0.1441 0.1267 0.7780 0.6745 0.1780 0.1502 0.6614 0.6406 0.7697 0.6865 0.7313 0.6252 0.7638 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013038620 -1010.055260502541 22.79013 -20.51915 2.27097 -3.86255 4.31078 0.44823 1.52253 -0.96493 0.55760 2.38100 6.05201 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:-1.8899,.3504,-.0632;-2.1923,.1663,-1.4363;-1.8929,1.7422,.1872;-2.8976,-.2556,.6981;-.6282,-.2585,.2908;.0912,.0455,-.2729;2.0115,.8949,1.776;-.9198,-.9889,3.4832;.1603,2.4542,-.3823;1.2057,-2.664,-.8235;1.9389,-2.0269,-.7191;1.7172,.7459,-2.5546;1.0228,.0868,-2.7522;.5558,-2.3711,-.1758;2.323,.2628,-1.9619;-1.7155,-1.5229,3.6201;-2.2469,-1.3295,2.8433;2.6486,1.2775,1.1485;2.0938,1.8176,.5459;1.0571,2.6284,-.6869;1.2073,1.9724,-1.4043;.4912,.1934,2.7365;.0537,.0434,1.8688;.1241,1.0289,3.0443;-.1085,-1.3459,-2.946;.3289,-1.8719,-2.2473;-.8702,-.9535,-2.5035;3.1473,-.6809,-.6072;3.0219,.0054,.096;4.0964,-.8101,-.6922; 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 1050.7090296448 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 2.044e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.057 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:-1.8899,.3504,-.0632;-2.1923,.1663,-1.4363;-1.8929,1.7422,.1872;-2.8976,-.2556,.6981;-.6282,-.2585,.2908;.0912,.0455,-.2729;2.0115,.8949,1.776;-.9198,-.9889,3.4832;.1603,2.4542,-.3823;1.2057,-2.664,-.8235;1.9389,-2.0269,-.7191;1.7172,.7459,-2.5546;1.0228,.0868,-2.7522;.5558,-2.3711,-.1758;2.323,.2628,-1.9619;-1.7155,-1.5229,3.6201;-2.2469,-1.3295,2.8433;2.6486,1.2775,1.1485;2.0938,1.8176,.5459;1.0571,2.6284,-.6869;1.2073,1.9724,-1.4043;.4912,.1934,2.7365;.0537,.0434,1.8688;.1241,1.0289,3.0443;-.1085,-1.3459,-2.946;.3289,-1.8719,-2.2473;-.8702,-.9535,-2.5035;3.1473,-.6809,-.6072;3.0219,.0054,.096;4.0964,-.8101,-.6922; 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 1392.2363 GEPOL Surface-area 1029.4502 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14413993 1050.70902964 -2060.85316958 -3509.17945874 1448.32628916 -0.13448872 -2014.08474512 1003.94060518 2.00617919 60.999910021652 60.999910021652 121.999820043304 -64.219478953634 -5.520749360647 -69.740228314281 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 -681.3409 -681.2798 -681.2779 -530.2579 -530.2088 -530.0282 -529.9483 -529.9331 -529.9077 -529.8934 -529.7682 -529.6612 -191.6371 -35.2313 -33.9552 -33.9006 -30.4223 -30.2525 -30.0739 -29.9911 -29.7718 -29.6799 -29.6652 -29.5418 -29.3637 -17.0023 -16.1173 -15.9919 -15.8671 -15.8522 -15.8054 -15.6319 -15.5362 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0.469383 0.467708 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 4.3087 9.4238 9.4236 9.4086 8.7683 0.5435 0.5521 0.5620 0.5453 8.9149 0.5394 8.9447 0.5532 0.5501 0.5505 8.9397 0.5586 8.9378 0.5503 8.9279 0.5430 8.9020 0.5211 0.5374 8.9287 0.5534 0.5453 8.9031 0.5306 0.5323 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 0.6913 -0.4238 -0.4236 -0.4086 -0.7683 0.4565 0.4479 0.4380 0.4547 -0.9149 0.4606 -0.9447 0.4468 0.4499 0.4495 -0.9397 0.4414 -0.9378 0.4497 -0.9279 0.4570 -0.9020 0.4789 0.4626 -0.9287 0.4466 0.4547 -0.9031 0.4694 0.4677 3.6777 0.9791 0.9755 0.9877 1.8698 0.7886 0.8217 0.8289 0.7990 1.6247 0.8105 1.5954 0.8284 0.7948 0.8205 1.5299 0.8020 1.6061 0.8253 1.6122 0.8183 1.6736 0.7935 0.7708 1.6086 0.8282 0.8049 1.6786 0.8061 0.7663 3.6777 0.9791 0.9755 0.9877 1.8698 0.7886 0.8217 0.8289 0.7990 1.6247 0.8105 1.5954 0.8284 0.7948 0.8205 1.5299 0.8020 1.6061 0.8253 1.6122 0.8183 1.6736 0.7935 0.7708 1.6086 0.8282 0.8049 1.6786 0.8061 0.7663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8753 0.8929 0.9309 0.9090 0.7325 0.1401 0.7032 0.1171 0.7290 0.1029 0.7450 0.6862 0.7619 0.1409 0.1230 0.6856 0.6925 0.1564 0.1442 0.1264 0.7779 0.6743 0.1780 0.1503 0.6615 0.6405 0.7698 0.6863 0.7313 0.6252 0.7639 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013037168 -1010.055254843269 22.78947 -20.50667 2.28279 -3.85884 4.30639 0.44755 1.49859 -0.95658 0.54201 2.38856 6.07123 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:-1.8872,.3489,-.0597;-2.1912,.1646,-1.4324;-1.8899,1.7408,.1902;-2.8945,-.2565,.7029;-.6256,-.2605,.2934;.0937,.0427,-.2709;2.0115,.8961,1.7767;-.9265,-.9862,3.4863;.1583,2.4524,-.3838;1.2121,-2.6658,-.8369;1.9438,-2.0278,-.7266;1.7179,.7475,-2.5576;1.0233,.0877,-2.753;.564,-2.3839,-.1825;2.3253,.2655,-1.9657;-1.7251,-1.5154,3.6257;-2.258,-1.3188,2.8505;2.6464,1.277,1.1461;2.09,1.8172,.5451;1.0551,2.6272,-.6879;1.2055,1.9728,-1.4068;.491,.1934,2.7403;.0536,.0401,1.8731;.1221,1.029,3.0459;-.1084,-1.3422,-2.9469;.3317,-1.87,-2.251;-.8696,-.9519,-2.5013;3.1481,-.6803,-.6098;3.0199,.005,.0939;4.0977,-.8123,-.6879; 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 1050.6043442311 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 2.044e-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 0.020 sec Total time needed 0.030 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:-1.8872,.3489,-.0597;-2.1912,.1646,-1.4324;-1.8899,1.7408,.1902;-2.8945,-.2565,.7029;-.6256,-.2605,.2934;.0937,.0427,-.2709;2.0115,.8961,1.7767;-.9265,-.9862,3.4863;.1583,2.4524,-.3838;1.2121,-2.6658,-.8369;1.9438,-2.0278,-.7266;1.7179,.7475,-2.5576;1.0233,.0877,-2.753;.564,-2.3839,-.1825;2.3253,.2655,-1.9657;-1.7251,-1.5154,3.6257;-2.258,-1.3188,2.8505;2.6464,1.277,1.1461;2.09,1.8172,.5451;1.0551,2.6272,-.6879;1.2055,1.9728,-1.4068;.491,.1934,2.7403;.0536,.0401,1.8731;.1221,1.029,3.0459;-.1084,-1.3422,-2.9469;.3317,-1.87,-2.251;-.8696,-.9519,-2.5013;3.1481,-.6803,-.6098;3.0199,.005,.0939;4.0977,-.8123,-.6879; 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 2165 GEPOL Volume 1392.1324 GEPOL Surface-area 1029.5907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14416502 1050.60434423 -2060.74850925 -3508.98409963 1448.23559038 -0.13443776 -2014.08278315 1003.93861813 2.00618120 60.999904224924 60.999904224924 121.999808449848 -64.219381439410 -5.520755718212 -69.740137157622 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 -681.3402 -681.2798 -681.2771 -530.2570 -530.2138 -530.0246 -529.9416 -529.9346 -529.9078 -529.8911 -529.7674 -529.6619 -191.6370 -35.2312 -33.9551 -33.9005 -30.4209 -30.2506 -30.0736 -29.9899 -29.7704 -29.6784 -29.6637 -29.5410 -29.3617 -17.0023 -16.1167 -15.9904 -15.8671 -15.8501 -15.8066 -15.6322 -15.5357 -15.4352 -15.3861 -14.8607 -14.7077 -13.1554 -13.1265 -12.6962 -12.5587 -12.4856 -12.4022 -12.3212 -12.2470 -12.0452 -12.0017 -11.6521 -11.5807 -11.5282 -11.2108 -10.8040 -10.1363 -10.0287 -9.9387 -9.9151 -9.8371 -9.7979 -9.7216 -9.7111 -9.6701 2.5076 3.8043 4.4336 4.5199 5.1472 5.6266 6.1421 6.4974 6.7636 7.2403 7.6737 7.8689 8.3736 8.6215 8.8014 9.0961 9.2939 9.5068 9.7298 9.8357 11.2280 13.2524 13.4612 13.9655 15.5569 22.2402 22.9003 23.1110 23.4083 23.9002 24.0611 24.1836 24.3718 24.7409 25.1661 25.6016 25.7167 26.3156 26.5131 26.6069 26.7259 26.9706 27.2892 27.5005 27.7739 27.8021 28.1466 28.3401 28.6890 28.9927 29.4300 30.1550 30.3924 30.5048 30.7644 31.1328 31.4983 31.7419 31.7910 31.9187 32.4179 32.5002 32.7692 32.9798 33.0734 33.3309 33.4323 33.8458 34.1317 34.6955 35.0696 35.2657 35.5286 36.1133 36.6173 37.2567 37.5064 37.6345 38.0588 38.8728 39.1286 39.8992 40.4586 40.9665 42.7511 43.5975 45.1438 46.5585 46.6730 47.6661 47.9131 48.1053 48.2014 48.3457 48.3861 48.4493 48.4751 48.5942 48.6500 48.7159 48.7857 48.8785 48.9260 49.0665 49.1442 49.2119 49.2186 49.2562 49.3431 49.4155 49.4472 49.7172 49.9966 50.1220 50.3405 50.5786 50.9963 51.4228 51.8483 52.3589 52.6946 53.3545 53.6116 54.0813 54.5960 55.2622 55.6295 56.9412 57.3070 63.4718 66.0362 66.9282 67.1216 67.7711 68.2540 68.5020 68.9847 69.3047 69.8784 69.9318 70.5417 71.6454 73.2335 73.6382 73.7916 74.1447 74.5327 74.7740 75.1029 75.3527 75.4605 84.5167 87.7980 89.1744 89.3032 270.9344 687.2488 689.5133 691.5766 692.8698 693.3524 694.5717 695.0389 695.9447 697.2761 890.3727 890.9444 898.6454 -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 0.691204 -0.423797 -0.423609 -0.408637 -0.768346 0.456494 0.447692 0.437891 0.454765 -0.914467 0.460794 -0.944794 0.446870 0.450005 0.449374 -0.939671 0.441445 -0.937727 0.449903 -0.927981 0.456970 -0.902121 0.478922 0.462471 -0.929150 0.446809 0.454767 -0.903252 0.469418 0.467758 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 4.3088 9.4238 9.4236 9.4086 8.7683 0.5435 0.5523 0.5621 0.5452 8.9145 0.5392 8.9448 0.5531 0.5500 0.5506 8.9397 0.5586 8.9377 0.5501 8.9280 0.5430 8.9021 0.5211 0.5375 8.9291 0.5532 0.5452 8.9033 0.5306 0.5322 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 0.6912 -0.4238 -0.4236 -0.4086 -0.7683 0.4565 0.4477 0.4379 0.4548 -0.9145 0.4608 -0.9448 0.4469 0.4500 0.4494 -0.9397 0.4414 -0.9377 0.4499 -0.9280 0.4570 -0.9021 0.4789 0.4625 -0.9291 0.4468 0.4548 -0.9033 0.4694 0.4678 3.6778 0.9792 0.9756 0.9876 1.8695 0.7886 0.8218 0.8290 0.7990 1.6254 0.8104 1.5953 0.8284 0.7942 0.8206 1.5299 0.8021 1.6062 0.8251 1.6122 0.8184 1.6732 0.7935 0.7709 1.6083 0.8280 0.8049 1.6785 0.8060 0.7663 3.6778 0.9792 0.9756 0.9876 1.8695 0.7886 0.8218 0.8290 0.7990 1.6254 0.8104 1.5953 0.8284 0.7942 0.8206 1.5299 0.8021 1.6062 0.8251 1.6122 0.8184 1.6732 0.7935 0.7709 1.6083 0.8280 0.8049 1.6785 0.8060 0.7663 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8752 0.8925 0.9305 0.9098 0.7326 0.1400 0.7036 0.1169 0.7293 0.1027 0.7446 0.6857 0.7624 0.1415 0.1233 0.6851 0.6929 0.1564 0.1447 0.1260 0.7776 0.6740 0.1780 0.1505 0.6616 0.6406 0.7699 0.6855 0.7311 0.6252 0.7639 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013031353 -1010.055280614484 22.76882 -20.48503 2.28379 -3.85804 4.28810 0.43005 1.47674 -0.92280 0.55393 2.38904 6.07245 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:-1.8838,.3462,-.0555;-2.1892,.1621,-1.4279;-1.8846,1.7384,.194;-2.8916,-.2573,.7081;-.6231,-.2648,.2968;.0966,.0372,-.2675;2.0096,.8956,1.7752;-.9354,-.9819,3.4926;.1562,2.4516,-.3833;1.2203,-2.6699,-.8476;1.9493,-2.0285,-.7382;1.7188,.7505,-2.5611;1.0242,.0906,-2.757;.5732,-2.3929,-.1906;2.3267,.2682,-1.9703;-1.7396,-1.5019,3.6343;-2.2675,-1.3086,2.8549;2.6435,1.2767,1.144;2.0863,1.8159,.5426;1.0519,2.627,-.6903;1.2023,1.9695,-1.4062;.4896,.1909,2.7451;.0544,.0372,1.8769;.1223,1.0283,3.0478;-.1059,-1.338,-2.9472;.3323,-1.8696,-2.2528;-.8672,-.9479,-2.5017;3.1493,-.6796,-.6126;3.0172,.0026,.0935;4.0992,-.8112,-.6865; 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 1050.4674595659 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 2.043e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.057 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:-1.8838,.3462,-.0555;-2.1892,.1621,-1.4279;-1.8846,1.7384,.194;-2.8916,-.2573,.7081;-.6231,-.2648,.2968;.0966,.0372,-.2675;2.0096,.8956,1.7752;-.9354,-.9819,3.4926;.1562,2.4516,-.3833;1.2203,-2.6699,-.8476;1.9493,-2.0285,-.7382;1.7188,.7505,-2.5611;1.0242,.0906,-2.757;.5732,-2.3929,-.1906;2.3267,.2682,-1.9703;-1.7396,-1.5019,3.6343;-2.2675,-1.3086,2.8549;2.6435,1.2767,1.144;2.0863,1.8159,.5426;1.0519,2.627,-.6903;1.2023,1.9695,-1.4062;.4896,.1909,2.7451;.0544,.0372,1.8769;.1223,1.0283,3.0478;-.1059,-1.338,-2.9472;.3323,-1.8696,-2.2528;-.8672,-.9479,-2.5017;3.1493,-.6796,-.6126;3.0172,.0026,.0935;4.0992,-.8112,-.6865; 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 1392.1358 GEPOL Surface-area 1029.8140 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14416396 1050.46745957 -2060.61162353 -3508.69936033 1448.08773680 -0.13453561 -2014.08282977 1003.93866581 2.00618115 60.999900771804 60.999900771804 121.999801543608 -64.219400551126 -5.520735680988 -69.740136232114 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 -681.3409 -681.2831 -681.2795 -530.2523 -530.2144 -530.0261 -529.9396 -529.9358 -529.9064 -529.8949 -529.7664 -529.6628 -191.6380 -35.2323 -33.9568 -33.9013 -30.4204 -30.2484 -30.0748 -29.9903 -29.7709 -29.6788 -29.6640 -29.5411 -29.3618 -17.0038 -16.1171 -15.9879 -15.8687 -15.8508 -15.8095 -15.6333 -15.5383 -15.4361 -15.3861 -14.8613 -14.7087 -13.1551 -13.1255 -12.6976 -12.5599 -12.4826 -12.4032 -12.3218 -12.2447 -12.0469 -12.0025 -11.6524 -11.5806 -11.5289 -11.2122 -10.8043 -10.1377 -10.0275 -9.9396 -9.9131 -9.8372 -9.7972 -9.7226 -9.7112 -9.6727 2.5066 3.8026 4.4372 4.5207 5.1460 5.6267 6.1417 6.4960 6.7642 7.2399 7.6750 7.8715 8.3726 8.6236 8.8000 9.0915 9.2984 9.5106 9.7353 9.8319 11.2235 13.2545 13.4556 13.9686 15.5552 22.2385 22.8976 23.1091 23.4102 23.9040 24.0661 24.1824 24.3741 24.7404 25.1639 25.6034 25.7197 26.3150 26.5113 26.6056 26.7289 26.9778 27.2823 27.5024 27.7759 27.7954 28.1475 28.3339 28.6877 28.9883 29.4191 30.1483 30.3862 30.4974 30.7667 31.1357 31.4990 31.7481 31.7867 31.9148 32.4197 32.5039 32.7656 32.9815 33.0705 33.3316 33.4306 33.8505 34.1183 34.6983 35.0759 35.2616 35.5259 36.1034 36.6189 37.2607 37.4931 37.6355 38.0574 38.8714 39.1131 39.9050 40.4533 41.0082 42.7832 43.6090 45.1415 46.5584 46.6728 47.6748 47.9131 48.1077 48.2034 48.3447 48.3879 48.4516 48.4755 48.5938 48.6516 48.7144 48.7843 48.8769 48.9243 49.0657 49.1479 49.2110 49.2229 49.2573 49.3453 49.4237 49.4436 49.7207 49.9978 50.1225 50.3398 50.5729 50.9907 51.4139 51.8512 52.3621 52.6865 53.3539 53.6130 54.0822 54.6050 55.2557 55.6281 56.9456 57.3158 63.4763 66.0282 66.9279 67.1136 67.7864 68.2644 68.5078 68.9808 69.3011 69.8642 69.9340 70.5349 71.6483 73.2316 73.6406 73.7928 74.1426 74.5487 74.7629 75.1062 75.3518 75.4657 84.5147 87.7968 89.1766 89.3036 270.9327 687.2465 689.5220 691.5867 692.8620 693.3427 694.5876 695.0411 695.9371 697.2922 890.3691 890.9430 898.6411 -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 0.691231 -0.423746 -0.423717 -0.408631 -0.768226 0.456604 0.447517 0.437811 0.454769 -0.914433 0.460911 -0.944809 0.447012 0.450075 0.449302 -0.939744 0.441480 -0.937486 0.449894 -0.928281 0.456949 -0.902231 0.478920 0.462349 -0.929181 0.446892 0.454813 -0.903234 0.469415 0.467776 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 4.3088 9.4237 9.4237 9.4086 8.7682 0.5434 0.5525 0.5622 0.5452 8.9144 0.5391 8.9448 0.5530 0.5499 0.5507 8.9397 0.5585 8.9375 0.5501 8.9283 0.5431 8.9022 0.5211 0.5377 8.9292 0.5531 0.5452 8.9032 0.5306 0.5322 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 0.6912 -0.4237 -0.4237 -0.4086 -0.7682 0.4566 0.4475 0.4378 0.4548 -0.9144 0.4609 -0.9448 0.4470 0.4501 0.4493 -0.9397 0.4415 -0.9375 0.4499 -0.9283 0.4569 -0.9022 0.4789 0.4623 -0.9292 0.4469 0.4548 -0.9032 0.4694 0.4678 3.6777 0.9792 0.9756 0.9877 1.8694 0.7884 0.8219 0.8290 0.7992 1.6254 0.8103 1.5953 0.8283 0.7939 0.8206 1.5298 0.8023 1.6063 0.8252 1.6118 0.8185 1.6727 0.7935 0.7710 1.6084 0.8279 0.8049 1.6784 0.8060 0.7663 3.6777 0.9792 0.9756 0.9877 1.8694 0.7884 0.8219 0.8290 0.7992 1.6254 0.8103 1.5953 0.8283 0.7939 0.8206 1.5298 0.8023 1.6063 0.8252 1.6118 0.8185 1.6727 0.7935 0.7710 1.6084 0.8279 0.8049 1.6784 0.8060 0.7663 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8752 0.8919 0.9300 0.9104 0.7327 0.1400 0.7041 0.1165 0.7295 0.1025 0.7443 0.6854 0.7628 0.1417 0.1236 0.6847 0.6934 0.1567 0.1450 0.1256 0.7773 0.6739 0.1778 0.1506 0.6613 0.6406 0.7700 0.6853 0.7310 0.6254 0.7638 0 1 0 2 0 3 0 4 4 5 4 22 6 17 6 21 7 15 7 21 8 19 9 10 9 13 9 25 10 27 11 12 11 14 11 20 12 24 14 27 15 16 17 18 17 28 18 19 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013027530 -1010.055284307315 22.74437 -20.45570 2.28867 -3.85279 4.26195 0.40916 1.43768 -0.89120 0.54648 2.38832 6.07061 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:-1.8838,.3462,-.0555;-2.1892,.1621,-1.4279;-1.8846,1.7384,.194;-2.8916,-.2573,.7081;-.6231,-.2648,.2968;.0966,.0372,-.2675;2.0096,.8956,1.7752;-.9354,-.9819,3.4926;.1562,2.4516,-.3833;1.2203,-2.6699,-.8476;1.9493,-2.0285,-.7382;1.7188,.7505,-2.5611;1.0242,.0906,-2.757;.5732,-2.3929,-.1906;2.3267,.2682,-1.9703;-1.7396,-1.5019,3.6343;-2.2675,-1.3086,2.8549;2.6435,1.2767,1.144;2.0863,1.8159,.5426;1.0519,2.627,-.6903;1.2023,1.9695,-1.4062;.4896,.1909,2.7451;.0544,.0372,1.8769;.1223,1.0283,3.0478;-.1059,-1.338,-2.9472;.3323,-1.8696,-2.2528;-.8672,-.9479,-2.5017;3.1493,-.6796,-.6126;3.0172,.0026,.0935;4.0992,-.8112,-.6865; 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 1050.4674595659 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 2.043e-02 Time for diagonalization 0.019 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 0.037 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:-1.8838,.3462,-.0555;-2.1892,.1621,-1.4279;-1.8846,1.7384,.194;-2.8916,-.2573,.7081;-.6231,-.2648,.2968;.0966,.0372,-.2675;2.0096,.8956,1.7752;-.9354,-.9819,3.4926;.1562,2.4516,-.3833;1.2203,-2.6699,-.8476;1.9493,-2.0285,-.7382;1.7188,.7505,-2.5611;1.0242,.0906,-2.757;.5732,-2.3929,-.1906;2.3267,.2682,-1.9703;-1.7396,-1.5019,3.6343;-2.2675,-1.3086,2.8549;2.6435,1.2767,1.144;2.0863,1.8159,.5426;1.0519,2.627,-.6903;1.2023,1.9695,-1.4062;.4896,.1909,2.7451;.0544,.0372,1.8769;.1223,1.0283,3.0478;-.1059,-1.338,-2.9472;.3323,-1.8696,-2.2528;-.8672,-.9479,-2.5017;3.1493,-.6796,-.6126;3.0172,.0026,.0935;4.0992,-.8112,-.6865; 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 1392.1358 GEPOL Surface-area 1029.8140 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14419464 1050.46745957 -2060.61165421 -3508.69937471 1448.08772050 -0.13453415 -2014.08289790 1003.93870326 2.00618115 60.999900775410 60.999900775410 121.999801550820 -64.219390337028 -5.520734983234 -69.740125320262 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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