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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7873,-.2313,.1056;-1.7234,-1.6112,.4106;-1.2877,-.0437,-1.2004;-3.136,.1508,.1353;-.9827,.5639,1.0136;-1.3957,.6568,1.8788;2.171,.0715,1.0805;.0102,2.0418,.5872;1.4103,-1.9039,.8017;1.4618,-.8842,-1.9862;.58,-.4952,-1.9653;2.7144,1.0351,-.3618;2.0158,1.7002,-.2089;1.4145,-1.5656,-1.2832;2.3195,.4062,-.9976;.6219,2.768,.3622;.9913,3.0379,1.2113;1.6879,-.4388,1.7641;.7776,-.1172,1.6671;1.1592,-2.6144,.171;.1957,-2.5887,.1844; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 664.1853394869 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 2.154e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7873,-.2313,.1056;-1.7234,-1.6112,.4106;-1.2877,-.0437,-1.2004;-3.136,.1508,.1353;-.9827,.5639,1.0136;-1.3957,.6568,1.8788;2.171,.0715,1.0805;.0102,2.0418,.5872;1.4103,-1.9039,.8017;1.4618,-.8842,-1.9862;.58,-.4952,-1.9653;2.7144,1.0351,-.3618;2.0158,1.7002,-.2089;1.4145,-1.5656,-1.2832;2.3195,.4062,-.9976;.6219,2.768,.3622;.9913,3.0379,1.2113;1.6879,-.4388,1.7641;.7776,-.1172,1.6671;1.1592,-2.6144,.171;.1957,-2.5887,.1844; 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 1511 GEPOL Volume 1031.9173 GEPOL Surface-area 746.2439 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28011281 664.18533949 -1445.46545230 -2421.43946127 975.97400898 -0.11617775 -1557.80604803 776.52593522 2.00612237 45.999999503477 45.999999503477 91.999999006954 -49.189464247596 -4.182636052287 -53.372100299883 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3342 -681.2428 -681.1372 -530.0451 -529.9441 -529.9260 -529.8951 -529.8471 -529.6536 -191.6233 -35.1997 -33.9373 -33.8305 -30.2516 -30.0603 -29.8281 -29.6774 -29.5969 -29.2803 -16.9909 -15.9100 -15.7490 -15.5862 -15.5389 -15.5147 -15.4470 -14.8200 -14.6864 -13.1349 -12.7018 -12.5106 -12.4758 -12.3432 -12.2469 -12.1698 -11.9625 -11.6752 -11.5406 -11.1370 -10.6885 -9.9620 -9.8730 -9.8197 -9.7672 -9.7075 -9.5688 3.1485 4.4492 4.8987 5.5748 5.9822 7.1451 7.2834 7.7109 7.9471 8.2460 9.0386 9.1261 9.3432 9.5148 10.7907 12.8784 13.3121 13.9996 15.2248 22.4947 23.3912 23.6565 24.0965 24.7912 25.0399 25.2217 25.6996 26.3369 26.4272 26.5813 26.8509 27.5889 28.1347 28.4506 28.7330 29.2253 29.5701 30.3228 30.8450 31.1527 31.3683 31.4630 31.7299 31.8433 32.4554 32.7469 33.1380 33.2239 33.4698 33.8961 34.1792 34.6672 35.0549 35.3004 35.4271 36.4774 36.9288 37.4544 37.7849 38.8716 39.6673 40.3177 41.3200 42.2666 43.1348 45.0925 46.4828 46.8894 47.7721 47.8696 48.1217 48.2663 48.4294 48.7023 48.8228 48.9012 48.9787 49.0818 49.1549 49.3445 49.4088 49.5082 49.6001 49.7271 49.8780 50.2574 50.6846 51.6374 51.9750 52.3175 53.0505 54.6654 54.7482 55.0132 56.0911 56.9979 63.1635 65.6850 66.5135 67.6466 68.1305 68.4302 68.8485 69.4425 70.5709 71.7086 73.2349 73.8753 74.3795 74.6450 74.9092 75.0269 84.6662 87.2671 89.0474 89.3355 271.0923 688.2762 691.5171 693.1956 694.2767 695.1232 696.5745 890.2376 890.9379 898.5506 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.684186 -0.423010 -0.418978 -0.414801 -0.757709 0.474144 0.442085 0.467991 0.449951 -0.927163 0.451574 -0.949543 0.443033 0.446913 0.442857 -0.912339 0.457543 -0.935308 0.451279 -0.925781 0.453075 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3158 9.4230 9.4190 9.4148 8.7577 0.5259 0.5579 0.5320 0.5500 8.9272 0.5484 8.9495 0.5570 0.5531 0.5571 8.9123 0.5425 8.9353 0.5487 8.9258 0.5469 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 0.6842 -0.4230 -0.4190 -0.4148 -0.7577 0.4741 0.4421 0.4680 0.4500 -0.9272 0.4516 -0.9495 0.4430 0.4469 0.4429 -0.9123 0.4575 -0.9353 0.4513 -0.9258 0.4531 3.6854 0.9767 0.9796 0.9785 1.8948 0.7542 0.8353 0.8007 0.8262 1.6091 0.8041 1.5829 0.8296 0.8283 0.8316 1.6254 0.7752 1.6051 0.8125 1.6139 0.7996 3.6854 0.9767 0.9796 0.9785 1.8948 0.7542 0.8353 0.8007 0.8262 1.6091 0.8041 1.5829 0.8296 0.8283 0.8316 1.6254 0.7752 1.6051 0.8125 1.6139 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8896 0.8818 0.9458 0.9027 0.7451 0.1129 0.1564 0.6790 0.6812 0.1584 0.6687 0.7420 0.6794 0.1431 0.6922 0.6884 0.1372 0.1505 0.7762 0.7163 0.7468 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008398615 -781.211411440979 17.73095 -18.45293 -0.72199 3.64349 -2.47938 1.16412 3.03543 -1.19143 1.84400 2.29713 5.83883 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7866,-.2299,.105;-1.7197,-1.6107,.4063;-1.2938,-.0386,-1.2024;-3.1352,.1505,.1429;-.9789,.5634,1.0108;-1.3904,.6589,1.8761;2.1729,.0709,1.0845;.01,2.0422,.5824;1.4105,-1.9084,.8026;1.4616,-.8837,-1.9852;.58,-.4944,-1.9633;2.7144,1.0339,-.3598;2.0178,1.7009,-.2064;1.4143,-1.5665,-1.2837;2.3172,.407,-.9963;.6233,2.7679,.3597;.9808,3.0438,1.2099;1.6883,-.4416,1.7652;.7783,-.1197,1.6663;1.1586,-2.617,.1704;.1951,-2.5908,.1848; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 664.2206167673 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 2.150e-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 0.017 sec Total time needed 0.027 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7866,-.2299,.105;-1.7197,-1.6107,.4063;-1.2938,-.0386,-1.2024;-3.1352,.1505,.1429;-.9789,.5634,1.0108;-1.3904,.6589,1.8761;2.1729,.0709,1.0845;.01,2.0422,.5824;1.4105,-1.9084,.8026;1.4616,-.8837,-1.9852;.58,-.4944,-1.9633;2.7144,1.0339,-.3598;2.0178,1.7009,-.2064;1.4143,-1.5665,-1.2837;2.3172,.407,-.9963;.6233,2.7679,.3597;.9808,3.0438,1.2099;1.6883,-.4416,1.7652;.7783,-.1197,1.6663;1.1586,-2.617,.1704;.1951,-2.5908,.1848; 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 1513 GEPOL Volume 1031.8875 GEPOL Surface-area 746.2391 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.28013923 664.22061677 -1445.50075600 -2421.51538716 976.01463117 -0.11612070 -1557.81482702 776.53468779 2.00611106 46.000006107542 46.000006107542 92.000012215083 -49.190508601292 -4.182729312068 -53.373237913360 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3338 -681.2437 -681.1375 -530.0423 -529.9443 -529.9252 -529.9004 -529.8439 -529.6490 -191.6194 -35.2022 -33.9386 -33.8319 -30.2530 -30.0684 -29.8304 -29.6777 -29.6022 -29.2798 -16.9934 -15.9172 -15.7501 -15.5892 -15.5362 -15.5154 -15.4476 -14.8221 -14.6889 -13.1375 -12.7027 -12.5133 -12.4761 -12.3485 -12.2461 -12.1707 -11.9607 -11.6749 -11.5415 -11.1374 -10.6886 -9.9639 -9.8745 -9.8212 -9.7672 -9.7080 -9.5648 3.1509 4.4525 4.9066 5.5748 5.9829 7.1494 7.2827 7.7144 7.9457 8.2478 9.0399 9.1213 9.3403 9.5175 10.7996 12.8876 13.3161 14.0127 15.2339 22.4929 23.3869 23.6595 24.1009 24.7968 25.0430 25.2196 25.7006 26.3358 26.4279 26.5838 26.8645 27.5937 28.1320 28.4518 28.7396 29.2333 29.5773 30.3222 30.8434 31.1500 31.3646 31.4513 31.7304 31.8423 32.4591 32.7464 33.1414 33.2193 33.4717 33.9020 34.1666 34.6724 35.0519 35.2936 35.4285 36.4811 36.9359 37.4570 37.7867 38.8859 39.6532 40.3139 41.3032 42.2627 43.1389 45.1024 46.4786 46.8889 47.7718 47.8713 48.1192 48.2671 48.4229 48.7016 48.8147 48.9006 48.9739 49.0857 49.1582 49.3488 49.4041 49.5124 49.6057 49.7216 49.8945 50.2700 50.6986 51.6524 51.9824 52.3118 53.0570 54.6622 54.7449 55.0091 56.0860 56.9999 63.1836 65.6966 66.5125 67.6404 68.1509 68.4495 68.8549 69.4417 70.5927 71.7197 73.2574 73.8624 74.3652 74.6487 74.9302 75.0386 84.6854 87.2826 89.0583 89.3458 271.1103 688.2849 691.5162 693.1785 694.2795 695.1233 696.5680 890.2424 890.9435 898.5599 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683587 -0.423110 -0.418718 -0.414523 -0.757474 0.474187 0.442051 0.468117 0.449889 -0.926945 0.451646 -0.949751 0.443162 0.446974 0.442772 -0.912474 0.457506 -0.935397 0.451245 -0.925787 0.453044 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3164 9.4231 9.4187 9.4145 8.7575 0.5258 0.5579 0.5319 0.5501 8.9269 0.5484 8.9498 0.5568 0.5530 0.5572 8.9125 0.5425 8.9354 0.5488 8.9258 0.5470 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 0.6836 -0.4231 -0.4187 -0.4145 -0.7575 0.4742 0.4421 0.4681 0.4499 -0.9269 0.4516 -0.9498 0.4432 0.4470 0.4428 -0.9125 0.4575 -0.9354 0.4512 -0.9258 0.4530 3.6861 0.9766 0.9798 0.9789 1.8951 0.7541 0.8353 0.8005 0.8263 1.6093 0.8039 1.5827 0.8295 0.8283 0.8316 1.6253 0.7752 1.6050 0.8126 1.6138 0.7997 3.6861 0.9766 0.9798 0.9789 1.8951 0.7541 0.8353 0.8005 0.8263 1.6093 0.8039 1.5827 0.8295 0.8283 0.8316 1.6253 0.7752 1.6050 0.8126 1.6138 0.7997 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8892 0.8825 0.9461 0.9028 0.7451 0.1130 0.1562 0.6793 0.6809 0.1581 0.6691 0.7422 0.6795 0.1431 0.6921 0.6885 0.1372 0.1503 0.7763 0.7162 0.7467 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008397373 -781.211441969932 17.72664 -18.45751 -0.73087 3.63728 -2.46354 1.17375 3.03563 -1.19205 1.84358 2.30448 5.85752 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7866,-.2268,.1034;-1.7155,-1.6093,.3985;-1.3088,-.0312,-1.2082;-3.1345,.1517,.1603;-.969,.5618,1.0033;-1.3778,.6668,1.8684;2.1764,.0618,1.0877;.0097,2.0429,.5728;1.4118,-1.9179,.8023;1.4606,-.8798,-1.9805;.5787,-.4912,-1.9589;2.7146,1.0372,-.3527;2.0145,1.7012,-.2004;1.4133,-1.5653,-1.2822;2.3195,.407,-.9874;.619,2.7726,.3522;.9658,3.0547,1.2027;1.6907,-.4477,1.7697;.7808,-.1271,1.6655;1.1593,-2.6258,.17;.1958,-2.5976,.1833; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 664.0105620930 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 2.144e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.024 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7866,-.2268,.1034;-1.7155,-1.6093,.3985;-1.3088,-.0312,-1.2082;-3.1345,.1517,.1603;-.969,.5618,1.0033;-1.3778,.6668,1.8684;2.1764,.0618,1.0877;.0097,2.0429,.5728;1.4118,-1.9179,.8023;1.4606,-.8798,-1.9805;.5787,-.4912,-1.9589;2.7146,1.0372,-.3527;2.0145,1.7012,-.2004;1.4133,-1.5653,-1.2822;2.3195,.407,-.9874;.619,2.7726,.3522;.9658,3.0547,1.2027;1.6907,-.4477,1.7697;.7808,-.1271,1.6655;1.1593,-2.6258,.17;.1958,-2.5976,.1833; 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 1511 GEPOL Volume 1032.1717 GEPOL Surface-area 746.8255 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28006116 664.01056209 -1445.29062325 -2421.07492739 975.78430414 -0.11614632 -1557.81960562 776.53954446 2.00610467 46.000017155822 46.000017155822 92.000034311645 -49.191151478476 -4.182687175748 -53.373838654224 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3354 -681.2353 -681.1407 -530.0296 -529.9429 -529.9295 -529.9068 -529.8432 -529.6502 -191.6139 -35.2030 -33.9405 -33.8289 -30.2536 -30.0746 -29.8337 -29.6805 -29.6093 -29.2814 -16.9954 -15.9207 -15.7537 -15.5928 -15.5355 -15.5100 -15.4489 -14.8210 -14.6926 -13.1367 -12.7016 -12.5145 -12.4731 -12.3504 -12.2478 -12.1755 -11.9624 -11.6720 -11.5442 -11.1369 -10.6876 -9.9618 -9.8768 -9.8245 -9.7696 -9.7073 -9.5691 3.1480 4.4514 4.9181 5.5702 5.9735 7.1528 7.2783 7.7211 7.9363 8.2473 9.0353 9.1094 9.3276 9.5148 10.8138 12.9034 13.3144 14.0346 15.2435 22.5066 23.3823 23.6689 24.1042 24.8025 25.0467 25.2342 25.7135 26.3375 26.4478 26.5922 26.8902 27.5956 28.1267 28.4496 28.7459 29.2349 29.5667 30.3212 30.8399 31.1404 31.3524 31.4310 31.7281 31.8285 32.4688 32.7373 33.1438 33.2121 33.4645 33.9118 34.1404 34.6858 35.0437 35.2850 35.4337 36.4900 36.9425 37.4599 37.7895 38.9218 39.5963 40.3201 41.2911 42.2529 43.1554 45.1114 46.4479 46.8909 47.7670 47.8783 48.1172 48.2650 48.4177 48.6999 48.8099 48.9015 48.9799 49.0939 49.1587 49.3514 49.4101 49.5247 49.6175 49.7251 49.9270 50.2817 50.7006 51.6567 51.9775 52.2866 53.0590 54.6765 54.7337 55.0120 56.0799 57.0102 63.2081 65.7022 66.4945 67.6354 68.1931 68.4775 68.8617 69.4120 70.5889 71.7215 73.2978 73.8802 74.3168 74.6254 74.8778 75.0739 84.7215 87.2964 89.0572 89.3683 271.1313 688.2848 691.5227 693.1651 694.2761 695.1342 696.5394 890.2481 890.9441 898.5677 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683102 -0.423604 -0.418357 -0.414299 -0.756996 0.474304 0.441858 0.468154 0.449595 -0.926242 0.451767 -0.949916 0.442943 0.446948 0.442741 -0.912610 0.457433 -0.935504 0.451143 -0.925430 0.452968 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3169 9.4236 9.4184 9.4143 8.7570 0.5257 0.5581 0.5318 0.5504 8.9262 0.5482 8.9499 0.5571 0.5531 0.5573 8.9126 0.5426 8.9355 0.5489 8.9254 0.5470 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 0.6831 -0.4236 -0.4184 -0.4143 -0.7570 0.4743 0.4419 0.4682 0.4496 -0.9262 0.4518 -0.9499 0.4429 0.4469 0.4427 -0.9126 0.4574 -0.9355 0.4511 -0.9254 0.4530 3.6868 0.9758 0.9802 0.9792 1.8960 0.7540 0.8354 0.8006 0.8265 1.6099 0.8035 1.5823 0.8299 0.8282 0.8315 1.6252 0.7752 1.6045 0.8127 1.6140 0.7998 3.6868 0.9758 0.9802 0.9792 1.8960 0.7540 0.8354 0.8006 0.8265 1.6099 0.8035 1.5823 0.8299 0.8282 0.8315 1.6252 0.7752 1.6045 0.8127 1.6140 0.7998 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8885 0.8838 0.9464 0.9029 0.7449 0.1138 0.1557 0.6800 0.6803 0.1571 0.6702 0.7426 0.6801 0.1427 0.6920 0.6887 0.1377 0.1496 0.7765 0.7162 0.7468 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008392867 -781.211471867602 17.74022 -18.47494 -0.73472 3.61198 -2.44005 1.17193 3.02772 -1.19851 1.82921 2.29330 5.82912 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7906,-.2177,.0982;-1.7008,-1.6066,.3697;-1.3762,-.0061,-1.2326;-3.1371,.1531,.2337;-.9316,.5551,.9716;-1.3283,.6998,1.837;2.1909,.0374,1.111;.0084,2.0444,.5314;1.4191,-1.9582,.8006;1.4568,-.8628,-1.9625;.574,-.4768,-1.9419;2.7207,1.0417,-.3229;2.0209,1.7068,-.1701;1.4091,-1.5598,-1.2772;2.3226,.4136,-.958;.6099,2.7831,.3175;.9025,3.1044,1.1743;1.6985,-.4763,1.7841;.7898,-.1568,1.6639;1.1615,-2.659,.1651;.1982,-2.6218,.1769; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.7649191923 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 2.143e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.7906,-.2177,.0982;-1.7008,-1.6066,.3697;-1.3762,-.0061,-1.2326;-3.1371,.1531,.2337;-.9316,.5551,.9716;-1.3283,.6998,1.837;2.1909,.0374,1.111;.0084,2.0444,.5314;1.4191,-1.9582,.8006;1.4568,-.8628,-1.9625;.574,-.4768,-1.9419;2.7207,1.0417,-.3229;2.0209,1.7068,-.1701;1.4091,-1.5598,-1.2772;2.3226,.4136,-.958;.6099,2.7831,.3175;.9025,3.1044,1.1743;1.6985,-.4763,1.7841;.7898,-.1568,1.6639;1.1615,-2.659,.1651;.1982,-2.6218,.1769; 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 1515 GEPOL Volume 1034.4405 GEPOL Surface-area 749.8810 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27951815 662.76491919 -1444.04443734 -2418.56324954 974.51881220 -0.11638726 -1557.80278877 776.52327062 2.00612505 46.000035270188 46.000035270188 92.000070540376 -49.189448025656 -4.182108585376 -53.371556611032 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3259 -681.2070 -681.1480 -530.0155 -529.9602 -529.9406 -529.9385 -529.8261 -529.6377 -191.6290 -35.1822 -33.9330 -33.8075 -30.2484 -30.0761 -29.8416 -29.6840 -29.6222 -29.2792 -16.9896 -15.9106 -15.7596 -15.6064 -15.5239 -15.4857 -15.4427 -14.8029 -14.6885 -13.1278 -12.6919 -12.5141 -12.4626 -12.3573 -12.2426 -12.1859 -11.9555 -11.6567 -11.5490 -11.1351 -10.6865 -9.9507 -9.8878 -9.8383 -9.7764 -9.7070 -9.5668 3.1292 4.4283 4.9419 5.5334 5.9222 7.1528 7.2382 7.7322 7.8921 8.2294 9.0135 9.0507 9.2894 9.5064 10.8543 12.9104 13.2770 14.0600 15.2109 22.5377 23.3443 23.6930 24.1219 24.8341 25.0694 25.2714 25.7353 26.3287 26.5079 26.6040 26.9232 27.5898 28.0958 28.4345 28.7523 29.2463 29.5563 30.3353 30.8006 31.1022 31.2451 31.3955 31.7194 31.7963 32.4883 32.6968 33.1291 33.2050 33.4466 33.9375 34.0322 34.7149 34.9866 35.2936 35.4509 36.5164 36.9437 37.4435 37.7657 39.0254 39.3005 40.3117 41.1944 42.1838 43.1802 45.0891 46.2539 46.8183 47.7533 47.9028 48.1155 48.2583 48.4099 48.6871 48.8030 48.8939 48.9972 49.1194 49.1592 49.3028 49.4118 49.5327 49.6438 49.7143 50.0357 50.3600 50.7225 51.6739 51.9598 52.1831 53.0536 54.6513 54.7188 54.9809 56.0242 57.0198 63.1769 65.6034 66.3466 67.5540 68.2853 68.4739 68.8327 69.3119 70.5843 71.6372 73.3745 73.8427 74.1418 74.5685 74.8015 75.0988 84.7644 87.2710 88.9352 89.3772 271.0683 688.2793 691.4967 693.0740 694.2436 695.1659 696.4470 890.2275 890.8752 898.5334 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.686042 -0.425249 -0.418715 -0.415978 -0.756798 0.474864 0.441316 0.468481 0.448811 -0.923766 0.452410 -0.950409 0.442468 0.446898 0.442466 -0.913402 0.457193 -0.935544 0.450637 -0.924296 0.452571 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3140 9.4252 9.4187 9.4160 8.7568 0.5251 0.5587 0.5315 0.5512 8.9238 0.5476 8.9504 0.5575 0.5531 0.5575 8.9134 0.5428 8.9355 0.5494 8.9243 0.5474 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 0.6860 -0.4252 -0.4187 -0.4160 -0.7568 0.4749 0.4413 0.4685 0.4488 -0.9238 0.4524 -0.9504 0.4425 0.4469 0.4425 -0.9134 0.4572 -0.9355 0.4506 -0.9243 0.4526 3.6831 0.9733 0.9793 0.9777 1.8975 0.7537 0.8355 0.8004 0.8270 1.6121 0.8017 1.5812 0.8309 0.8280 0.8313 1.6243 0.7754 1.6035 0.8130 1.6143 0.8003 3.6831 0.9733 0.9793 0.9777 1.8975 0.7537 0.8355 0.8004 0.8270 1.6121 0.8017 1.5812 0.8309 0.8280 0.8313 1.6243 0.7754 1.6035 0.8130 1.6143 0.8003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8863 0.8868 0.9439 0.9019 0.7441 0.1163 0.1536 0.6827 0.6778 0.1538 0.6741 0.7444 0.6820 0.1413 0.6917 0.6899 0.1388 0.1474 0.7769 0.7168 0.7473 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008366384 -781.211441119573 17.82935 -18.57661 -0.74726 3.57281 -2.35420 1.21861 3.00056 -1.20451 1.79605 2.29547 5.83463 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.793,-.2227,.1018;-1.7108,-1.6085,.3834;-1.3547,-.0185,-1.2216;-3.1395,.1519,.2055;-.9486,.5578,.9835;-1.3498,.6901,1.8482;2.1862,.0472,1.1034;.0105,2.0423,.5457;1.4182,-1.9438,.8009;1.4578,-.8662,-1.9686;.5748,-.4803,-1.9481;2.722,1.0393,-.3319;2.0239,1.7058,-.1798;1.4103,-1.5598,-1.2792;2.3244,.4126,-.9684;.6151,2.7771,.3276;.9267,3.0872,1.1818;1.6962,-.4672,1.778;.7869,-.1475,1.6646;1.1626,-2.6461,.1651;.1993,-2.6128,.1778; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 663.0972794877 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 2.141e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.793,-.2227,.1018;-1.7108,-1.6085,.3834;-1.3547,-.0185,-1.2216;-3.1395,.1519,.2055;-.9486,.5578,.9835;-1.3498,.6901,1.8482;2.1862,.0472,1.1034;.0105,2.0423,.5457;1.4182,-1.9438,.8009;1.4578,-.8662,-1.9686;.5748,-.4803,-1.9481;2.722,1.0393,-.3319;2.0239,1.7058,-.1798;1.4103,-1.5598,-1.2792;2.3244,.4126,-.9684;.6151,2.7771,.3276;.9267,3.0872,1.1818;1.6962,-.4672,1.778;.7869,-.1475,1.6646;1.1626,-2.6461,.1651;.1993,-2.6128,.1778; 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 1512 GEPOL Volume 1033.5573 GEPOL Surface-area 748.9358 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27969972 663.09727949 -1444.37697921 -2419.24539013 974.86841092 -0.11629389 -1557.81647780 776.53677808 2.00610779 46.000033185972 46.000033185972 92.000066371943 -49.190878914333 -4.182364028134 -53.373242942468 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3239 -681.2149 -681.1464 -530.0246 -529.9499 -529.9364 -529.9262 -529.8328 -529.6407 -191.6107 -35.1941 -33.9343 -33.8179 -30.2510 -30.0761 -29.8383 -29.6838 -29.6159 -29.2815 -16.9896 -15.9138 -15.7576 -15.6016 -15.5289 -15.4975 -15.4480 -14.8124 -14.6906 -13.1301 -12.6943 -12.5130 -12.4682 -12.3551 -12.2440 -12.1806 -11.9567 -11.6607 -11.5451 -11.1332 -10.6868 -9.9558 -9.8849 -9.8326 -9.7727 -9.7074 -9.5668 3.1353 4.4350 4.9321 5.5477 5.9392 7.1506 7.2581 7.7314 7.9115 8.2332 9.0219 9.0698 9.3073 9.5100 10.8410 12.9136 13.3049 14.0650 15.2440 22.5239 23.3585 23.6841 24.1178 24.8253 25.0604 25.2560 25.7250 26.3332 26.4936 26.6017 26.9078 27.5908 28.1062 28.4398 28.7512 29.2425 29.5655 30.3214 30.8068 31.1101 31.2896 31.3977 31.7156 31.8006 32.4796 32.7160 33.1401 33.1978 33.4488 33.9184 34.0770 34.7004 35.0131 35.2754 35.4471 36.5114 36.9467 37.4627 37.7837 38.9870 39.4191 40.3119 41.2118 42.1983 43.1630 45.0941 46.3641 46.8705 47.7632 47.8971 48.1182 48.2633 48.4118 48.6930 48.8070 48.8971 48.9852 49.1080 49.1578 49.3482 49.4070 49.5437 49.6336 49.7190 50.0115 50.3371 50.7183 51.6615 51.9683 52.2173 53.0538 54.6707 54.7113 54.9820 56.0422 57.0224 63.2048 65.6668 66.4081 67.5765 68.2725 68.4828 68.8343 69.3445 70.5873 71.6844 73.3555 73.8500 74.2143 74.5937 74.8468 75.0740 84.7550 87.2982 89.0261 89.3965 271.1273 688.2737 691.5034 693.1091 694.2439 695.1493 696.4797 890.2539 890.9236 898.5640 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683733 -0.424384 -0.418245 -0.414833 -0.757033 0.474442 0.441623 0.468256 0.449221 -0.924677 0.452050 -0.950173 0.442770 0.446934 0.442579 -0.913111 0.457365 -0.935374 0.450719 -0.924548 0.452686 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3163 9.4244 9.4182 9.4148 8.7570 0.5256 0.5584 0.5317 0.5508 8.9247 0.5480 8.9502 0.5572 0.5531 0.5574 8.9131 0.5426 8.9354 0.5493 8.9245 0.5473 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 0.6837 -0.4244 -0.4182 -0.4148 -0.7570 0.4744 0.4416 0.4683 0.4492 -0.9247 0.4520 -0.9502 0.4428 0.4469 0.4426 -0.9131 0.4574 -0.9354 0.4507 -0.9245 0.4527 3.6861 0.9744 0.9798 0.9789 1.8965 0.7540 0.8354 0.8006 0.8267 1.6111 0.8025 1.5817 0.8304 0.8281 0.8313 1.6247 0.7753 1.6040 0.8129 1.6144 0.7999 3.6861 0.9744 0.9798 0.9789 1.8965 0.7540 0.8354 0.8006 0.8267 1.6111 0.8025 1.5817 0.8304 0.8281 0.8313 1.6247 0.7753 1.6040 0.8129 1.6144 0.7999 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8879 0.8862 0.9455 0.9022 0.7446 0.1153 0.1544 0.6816 0.6789 0.1550 0.6725 0.7440 0.6812 0.1416 0.6917 0.6897 0.1384 0.1483 0.7767 0.7170 0.7475 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008369775 -781.211499242894 17.82776 -18.56447 -0.73671 3.60368 -2.39636 1.20732 3.00076 -1.19060 1.81016 2.29718 5.83897 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8006,-.2244,.1034;-1.7147,-1.6098,.3839;-1.3735,-.0196,-1.2235;-3.1467,.1493,.2181;-.9486,.5571,.9779;-1.3471,.6988,1.8424;2.1895,.0431,1.1073;.0147,2.0389,.5368;1.4217,-1.9493,.7998;1.457,-.8588,-1.9648;.5734,-.4744,-1.9451;2.73,1.0392,-.3239;2.0335,1.7073,-.1728;1.4094,-1.5557,-1.2789;2.332,.4145,-.9619;.6184,2.7745,.3181;.916,3.0982,1.1737;1.6978,-.4729,1.7794;.7887,-.1542,1.6635;1.1653,-2.649,.1616;.202,-2.6148,.1745; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.5622286137 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 2.143e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.026 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8006,-.2244,.1034;-1.7147,-1.6098,.3839;-1.3735,-.0196,-1.2235;-3.1467,.1493,.2181;-.9486,.5571,.9779;-1.3471,.6988,1.8424;2.1895,.0431,1.1073;.0147,2.0389,.5368;1.4217,-1.9493,.7998;1.457,-.8588,-1.9648;.5734,-.4744,-1.9451;2.73,1.0392,-.3239;2.0335,1.7073,-.1728;1.4094,-1.5557,-1.2789;2.332,.4145,-.9619;.6184,2.7745,.3181;.916,3.0982,1.1737;1.6978,-.4729,1.7794;.7887,-.1542,1.6635;1.1653,-2.649,.1616;.202,-2.6148,.1745; 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 1514 GEPOL Volume 1034.2185 GEPOL Surface-area 749.8993 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27949926 662.56222861 -1443.84172788 -2418.18278120 974.34105333 -0.11636609 -1557.81273793 776.53323867 2.00611212 46.000031104470 46.000031104470 92.000062208940 -49.190391799419 -4.182187827348 -53.372579626767 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3192 -681.2162 -681.1484 -530.0273 -529.9426 -529.9390 -529.9265 -529.8388 -529.6421 -191.6100 -35.1920 -33.9298 -33.8183 -30.2497 -30.0705 -29.8380 -29.6848 -29.6093 -29.2833 -16.9836 -15.9053 -15.7556 -15.6031 -15.5293 -15.4986 -15.4469 -14.8118 -14.6875 -13.1247 -12.6909 -12.5130 -12.4681 -12.3573 -12.2430 -12.1798 -11.9514 -11.6591 -11.5448 -11.1325 -10.6836 -9.9545 -9.8878 -9.8329 -9.7700 -9.7075 -9.5676 3.1278 4.4259 4.9319 5.5377 5.9225 7.1425 7.2527 7.7329 7.9055 8.2225 9.0167 9.0547 9.3058 9.5088 10.8443 12.9071 13.3079 14.0707 15.2467 22.5262 23.3458 23.6826 24.1235 24.8298 25.0611 25.2608 25.7255 26.3306 26.5070 26.6003 26.9025 27.5855 28.0998 28.4351 28.7487 29.2469 29.5622 30.3172 30.7904 31.0954 31.2719 31.3884 31.7060 31.7902 32.4753 32.7172 33.1370 33.1907 33.4422 33.9052 34.0646 34.6974 35.0072 35.2623 35.4497 36.5172 36.9418 37.4654 37.7805 38.9849 39.3762 40.3045 41.1696 42.1767 43.1422 45.0794 46.3549 46.8610 47.7663 47.9029 48.1236 48.2641 48.4126 48.6891 48.8100 48.8955 48.9809 49.1039 49.1553 49.3528 49.4023 49.5470 49.6392 49.7220 50.0377 50.3549 50.7307 51.6622 51.9639 52.1898 53.0445 54.6530 54.7174 54.9636 56.0226 57.0259 63.1847 65.6566 66.3741 67.5459 68.2867 68.4784 68.8056 69.3226 70.5848 71.6686 73.3567 73.8353 74.1988 74.5804 74.8440 75.0545 84.7448 87.3012 89.0269 89.3972 271.1216 688.2589 691.4918 693.0933 694.2213 695.1493 696.4616 890.2551 890.9196 898.5615 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683948 -0.424216 -0.418473 -0.415166 -0.757377 0.474226 0.441707 0.468028 0.449243 -0.924282 0.451989 -0.950268 0.442954 0.446963 0.442589 -0.912972 0.457449 -0.935218 0.450533 -0.924280 0.452623 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3161 9.4242 9.4185 9.4152 8.7574 0.5258 0.5583 0.5320 0.5508 8.9243 0.5480 8.9503 0.5570 0.5530 0.5574 8.9130 0.5426 8.9352 0.5495 8.9243 0.5474 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 0.6839 -0.4242 -0.4185 -0.4152 -0.7574 0.4742 0.4417 0.4680 0.4492 -0.9243 0.4520 -0.9503 0.4430 0.4470 0.4426 -0.9130 0.4574 -0.9352 0.4505 -0.9243 0.4526 3.6860 0.9745 0.9792 0.9785 1.8960 0.7542 0.8353 0.8009 0.8266 1.6113 0.8022 1.5818 0.8303 0.8280 0.8312 1.6248 0.7752 1.6041 0.8130 1.6146 0.7998 3.6860 0.9745 0.9792 0.9785 1.8960 0.7542 0.8353 0.8009 0.8266 1.6113 0.8022 1.5818 0.8303 0.8280 0.8312 1.6248 0.7752 1.6041 0.8130 1.6146 0.7998 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8886 0.8869 0.9450 0.9019 0.7448 0.1155 0.1544 0.6815 0.6789 0.1548 0.6727 0.7448 0.6812 0.1412 0.6915 0.6900 0.1386 0.1483 0.7767 0.7175 0.7479 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008355978 -781.211501365208 17.89760 -18.62821 -0.73061 3.62732 -2.40302 1.22430 2.97676 -1.17253 1.80423 2.29956 5.84501 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8006,-.2244,.1034;-1.7147,-1.6098,.3839;-1.3735,-.0196,-1.2235;-3.1467,.1493,.2181;-.9486,.5571,.9779;-1.3471,.6988,1.8424;2.1895,.0431,1.1073;.0147,2.0389,.5368;1.4217,-1.9493,.7998;1.457,-.8588,-1.9648;.5734,-.4744,-1.9451;2.73,1.0392,-.3239;2.0335,1.7073,-.1728;1.4094,-1.5557,-1.2789;2.332,.4145,-.9619;.6184,2.7745,.3181;.916,3.0982,1.1737;1.6978,-.4729,1.7794;.7887,-.1542,1.6635;1.1653,-2.649,.1616;.202,-2.6148,.1745; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.5622286137 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 2.143e-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 0.019 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8006,-.2244,.1034;-1.7147,-1.6098,.3839;-1.3735,-.0196,-1.2235;-3.1467,.1493,.2181;-.9486,.5571,.9779;-1.3471,.6988,1.8424;2.1895,.0431,1.1073;.0147,2.0389,.5368;1.4217,-1.9493,.7998;1.457,-.8588,-1.9648;.5734,-.4744,-1.9451;2.73,1.0392,-.3239;2.0335,1.7073,-.1728;1.4094,-1.5557,-1.2789;2.332,.4145,-.9619;.6184,2.7745,.3181;.916,3.0982,1.1737;1.6978,-.4729,1.7794;.7887,-.1542,1.6635;1.1653,-2.649,.1616;.202,-2.6148,.1745; 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 1514 GEPOL Volume 1034.2185 GEPOL Surface-area 749.8993 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27951871 662.56222861 -1443.84174732 -2418.18417222 974.34242490 -0.11636531 -1557.81401697 776.53449827 2.00611051 46.000031104501 46.000031104501 92.000062209003 -49.190426395876 -4.182188677002 -53.372615072877 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3214 -681.2156 -681.1479 -530.0329 -529.9473 -529.9400 -529.9266 -529.8378 -529.6410 -191.6109 -35.1921 -33.9300 -33.8181 -30.2503 -30.0724 -29.8382 -29.6852 -29.6110 -29.2834 -16.9842 -15.9068 -15.7564 -15.6033 -15.5294 -15.4985 -15.4473 -14.8119 -14.6881 -13.1253 -12.6912 -12.5131 -12.4685 -12.3580 -12.2431 -12.1802 -11.9520 -11.6594 -11.5449 -11.1325 -10.6847 -9.9564 -9.8881 -9.8331 -9.7710 -9.7080 -9.5676 3.1272 4.4253 4.9310 5.5375 5.9223 7.1422 7.2526 7.7324 7.9052 8.2224 9.0164 9.0546 9.3058 9.5087 10.8437 12.9064 13.3074 14.0703 15.2462 22.5261 23.3452 23.6824 24.1234 24.8296 25.0608 25.2604 25.7247 26.3306 26.5063 26.5998 26.9015 27.5851 28.0995 28.4349 28.7484 29.2460 29.5621 30.3169 30.7899 31.0953 31.2717 31.3879 31.7059 31.7897 32.4746 32.7168 33.1369 33.1907 33.4420 33.9049 34.0643 34.6971 35.0072 35.2619 35.4498 36.5170 36.9417 37.4654 37.7806 38.9844 39.3755 40.3044 41.1691 42.1764 43.1421 45.0789 46.3548 46.8608 47.7659 47.9017 48.1235 48.2638 48.4116 48.6889 48.8084 48.8952 48.9804 49.1037 49.1551 49.3527 49.4018 49.5467 49.6388 49.7219 50.0372 50.3545 50.7298 51.6615 51.9634 52.1892 53.0442 54.6526 54.7174 54.9633 56.0216 57.0254 63.1837 65.6560 66.3733 67.5456 68.2863 68.4781 68.8045 69.3223 70.5846 71.6678 73.3558 73.8350 74.1986 74.5800 74.8437 75.0537 84.7438 87.3009 89.0267 89.3970 271.1207 688.2583 691.4885 693.0922 694.2206 695.1465 696.4617 890.2544 890.9198 898.5612 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.683929 -0.424189 -0.418480 -0.415154 -0.757451 0.474246 0.441701 0.468064 0.449249 -0.924264 0.451975 -0.950225 0.442960 0.446964 0.442574 -0.913042 0.457471 -0.935183 0.450513 -0.924276 0.452618 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3161 9.4242 9.4185 9.4152 8.7575 0.5258 0.5583 0.5319 0.5508 8.9243 0.5480 8.9502 0.5570 0.5530 0.5574 8.9130 0.5425 8.9352 0.5495 8.9243 0.5474 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 0.6839 -0.4242 -0.4185 -0.4152 -0.7575 0.4742 0.4417 0.4681 0.4492 -0.9243 0.4520 -0.9502 0.4430 0.4470 0.4426 -0.9130 0.4575 -0.9352 0.4505 -0.9243 0.4526 3.6861 0.9746 0.9791 0.9785 1.8959 0.7542 0.8353 0.8008 0.8266 1.6113 0.8022 1.5818 0.8303 0.8280 0.8312 1.6248 0.7752 1.6041 0.8130 1.6146 0.7998 3.6861 0.9746 0.9791 0.9785 1.8959 0.7542 0.8353 0.8008 0.8266 1.6113 0.8022 1.5818 0.8303 0.8280 0.8312 1.6248 0.7752 1.6041 0.8130 1.6146 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8887 0.8869 0.9450 0.9018 0.7448 0.1155 0.1544 0.6815 0.6789 0.1548 0.6727 0.7448 0.6812 0.1411 0.6915 0.6901 0.1386 0.1483 0.7766 0.7176 0.7479 0 1 0 2 0 3 0 4 4 5 4 7 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 12 15 13 19 15 16 17 18 19 20 -0.008355978 -781.211520810875 17.89760 -18.62808 -0.73048 3.62732 -2.40315 1.22418 2.97676 -1.17250 1.80426 2.29947 5.84478