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:-1.8075,-.1998,.049;-1.7455,-1.578,.3852;-1.3134,-.0434,-1.2737;-3.1614,.182,.0757;-.9887,.6169,.9431;-1.4002,.751,1.8116;2.1816,.0888,1.0733;.0248,2.0411,.4854;1.4357,-1.9087,.7598;1.5343,-.8534,-2.0224;.6591,-.4356,-1.9807;2.7488,1.0659,-.3086;2.0388,1.7364,-.2402;1.4829,-1.5428,-1.3232;2.4123,.4422,-.9791;.6143,2.7531,.1581;.9809,3.1594,.9567;1.7182,-.4565,1.7493;.8047,-.1446,1.6814;1.1804,-2.6087,.1184;.2174,-2.5635,.1183; 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 660.2492167365 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 2.243e-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 0.011 sec Total time needed 0.019 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:-1.8075,-.1998,.049;-1.7455,-1.578,.3852;-1.3134,-.0434,-1.2737;-3.1614,.182,.0757;-.9887,.6169,.9431;-1.4002,.751,1.8116;2.1816,.0888,1.0733;.0248,2.0411,.4854;1.4357,-1.9087,.7598;1.5343,-.8534,-2.0224;.6591,-.4356,-1.9807;2.7488,1.0659,-.3086;2.0388,1.7364,-.2402;1.4829,-1.5428,-1.3232;2.4123,.4422,-.9791;.6143,2.7531,.1581;.9809,3.1594,.9567;1.7182,-.4565,1.7493;.8047,-.1446,1.6814;1.1804,-2.6087,.1184;.2174,-2.5635,.1183; 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 1522 GEPOL Volume 1037.5330 GEPOL Surface-area 753.7492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.27787624 660.24921674 -1441.52709297 -2413.70346466 972.17637169 -0.11737791 -1557.69111440 776.41323816 2.00626553 46.000015370307 46.000015370307 92.000030740614 -49.175337536876 -4.180486329464 -53.355823866340 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 -681.3085 -681.2287 -681.1488 -530.0671 -529.9607 -529.9393 -529.9118 -529.8533 -529.6751 -191.7084 -35.1173 -33.8694 -33.7931 -30.2342 -30.0373 -29.7721 -29.6773 -29.5054 -29.2702 -16.9164 -15.9009 -15.7177 -15.5534 -15.5072 -15.4604 -15.4108 -14.7579 -14.6273 -13.0705 -12.6440 -12.5132 -12.4718 -12.3421 -12.2194 -12.1503 -11.9709 -11.6504 -11.5313 -11.1262 -10.6606 -9.9623 -9.8696 -9.8115 -9.7530 -9.7025 -9.5685 3.0798 4.3977 4.8010 5.4940 5.8781 7.0081 7.2483 7.8008 7.8937 8.1251 8.9444 9.0083 9.4079 9.4845 10.6660 12.7096 13.1473 13.9297 15.0212 22.4924 23.3792 23.6666 24.0991 24.7523 25.0141 25.2262 25.6859 26.2936 26.4564 26.5974 26.8242 27.5490 28.0502 28.4784 28.6045 29.0809 29.6423 30.2805 30.6646 30.9123 31.3044 31.4894 31.7172 31.8974 32.4284 32.7813 33.0987 33.2132 33.5028 33.8072 34.1152 34.6120 35.0396 35.1221 35.4390 36.4779 36.8136 37.3826 37.7405 38.7587 39.4705 40.2860 40.9583 42.1080 43.0641 44.8302 46.2934 46.7182 47.7483 47.9072 48.1775 48.2736 48.4460 48.6819 48.8112 48.9293 48.9711 49.0712 49.1258 49.2105 49.4121 49.5119 49.5826 49.5922 49.8503 50.2501 50.6689 51.4813 51.8289 52.1767 52.8880 54.3598 54.6665 54.8594 55.8033 56.8328 62.7227 65.4539 66.0931 67.2655 67.8669 68.3254 68.7526 69.3386 70.4165 71.3982 73.1703 73.8286 74.0971 74.6349 74.8600 74.9497 84.2918 86.9693 88.8141 89.0878 270.6173 688.0951 691.4151 693.2641 693.9797 695.2005 696.4938 890.0083 890.7753 898.2796 -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 0.700490 -0.426729 -0.426284 -0.417924 -0.764493 0.473327 0.444216 0.468852 0.449959 -0.925881 0.449072 -0.947179 0.445841 0.446457 0.441383 -0.913148 0.458898 -0.933315 0.448372 -0.924407 0.452494 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 4.2995 9.4267 9.4263 9.4179 8.7645 0.5267 0.5558 0.5311 0.5500 8.9259 0.5509 8.9472 0.5542 0.5535 0.5586 8.9131 0.5411 8.9333 0.5516 8.9244 0.5475 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 0.7005 -0.4267 -0.4263 -0.4179 -0.7645 0.4733 0.4442 0.4689 0.4500 -0.9259 0.4491 -0.9472 0.4458 0.4465 0.4414 -0.9131 0.4589 -0.9333 0.4484 -0.9244 0.4525 3.6646 0.9717 0.9697 0.9759 1.8847 0.7554 0.8338 0.8003 0.8260 1.6066 0.8046 1.5888 0.8278 0.8283 0.8312 1.6266 0.7738 1.6061 0.8120 1.6145 0.7989 3.6646 0.9717 0.9697 0.9759 1.8847 0.7554 0.8338 0.8003 0.8260 1.6066 0.8046 1.5888 0.8278 0.8283 0.8312 1.6266 0.7738 1.6061 0.8120 1.6145 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8876 0.8763 0.9417 0.8972 0.7456 0.1186 0.1627 0.6713 0.6743 0.1574 0.6695 0.7476 0.6810 0.1355 0.6825 0.6962 0.1462 0.1486 0.7745 0.7282 0.7499 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 -0.008294166 -781.210802413012 18.10119 -18.70705 -0.60587 3.78572 -2.40049 1.38523 3.03398 -1.19964 1.83434 2.37713 6.04219 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:-1.7931,-.197,.0505;-1.7187,-1.5736,.3753;-1.2984,-.0257,-1.2632;-3.1441,.1807,.083;-.9806,.6157,.9413;-1.3942,.7446,1.8023;2.1848,.086,1.0726;.0124,2.0518,.4576;1.4332,-1.9069,.7617;1.5268,-.8518,-2.0159;.6521,-.4456,-1.9872;2.7537,1.057,-.3174;2.0383,1.7199,-.2223;1.4656,-1.5459,-1.3267;2.4045,.4312,-.9797;.6193,2.7612,.1627;.9466,3.1584,.9774;1.7141,-.4523,1.7473;.8024,-.1347,1.674;1.1781,-2.6056,.12;.2149,-2.5654,.1241; 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 662.1711257173 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 2.184e-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 0.009 sec Total time needed 0.015 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:-1.7931,-.197,.0505;-1.7187,-1.5736,.3753;-1.2984,-.0257,-1.2632;-3.1441,.1807,.083;-.9806,.6157,.9413;-1.3942,.7446,1.8023;2.1848,.086,1.0726;.0124,2.0518,.4576;1.4332,-1.9069,.7617;1.5268,-.8518,-2.0159;.6521,-.4456,-1.9872;2.7537,1.057,-.3174;2.0383,1.7199,-.2223;1.4656,-1.5459,-1.3267;2.4045,.4312,-.9797;.6193,2.7612,.1627;.9466,3.1584,.9774;1.7141,-.4523,1.7473;.8024,-.1347,1.674;1.1781,-2.6056,.12;.2149,-2.5654,.1241; 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 1517 GEPOL Volume 1034.2812 GEPOL Surface-area 750.1284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27910884 662.17112572 -1443.45023455 -2417.52464737 974.07441282 -0.11675417 -1557.78389267 776.50478383 2.00614848 46.000013901719 46.000013901719 92.000027803438 -49.186659230160 -4.181891738233 -53.368550968393 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 -681.2953 -681.2365 -681.1491 -530.0634 -529.9355 -529.9301 -529.9145 -529.8487 -529.6614 -191.6363 -35.1605 -33.8953 -33.8233 -30.2500 -30.0658 -29.8123 -29.6831 -29.5652 -29.2785 -16.9546 -15.9342 -15.7361 -15.5750 -15.5258 -15.4808 -15.4348 -14.7982 -14.6587 -13.1006 -12.6740 -12.5155 -12.4769 -12.3559 -12.2335 -12.1579 -11.9629 -11.6595 -11.5390 -11.1314 -10.6716 -9.9618 -9.8754 -9.8242 -9.7564 -9.7007 -9.5687 3.1191 4.4347 4.8593 5.5518 5.9023 7.0633 7.2666 7.8176 7.9004 8.1880 9.0129 9.0466 9.4216 9.5084 10.8007 12.8178 13.2670 14.0005 15.1747 22.4813 23.3779 23.6495 24.1133 24.7681 25.0443 25.2090 25.6884 26.3172 26.4783 26.5858 26.8842 27.5370 28.0833 28.4666 28.7034 29.1484 29.6391 30.2769 30.6804 30.9958 31.3458 31.4620 31.7186 31.8689 32.4453 32.7849 33.1118 33.2212 33.5414 33.8342 34.1098 34.6323 35.0432 35.1938 35.4307 36.5159 36.8775 37.4424 37.7407 38.8848 39.5619 40.3268 41.0884 42.1875 43.0610 45.0468 46.3666 46.7944 47.7404 47.9109 48.1390 48.2713 48.4294 48.6840 48.7943 48.9057 48.9599 49.0806 49.1456 49.2777 49.4053 49.5125 49.6067 49.6725 49.9351 50.2823 50.7090 51.5962 51.9001 52.2330 52.9807 54.4389 54.6581 54.8977 55.8937 56.9455 63.0103 65.6564 66.3645 67.4482 68.1362 68.4609 68.8348 69.4033 70.5558 71.5993 73.3181 73.8898 74.2827 74.7547 74.9090 75.0073 84.4990 87.2260 88.9615 89.2551 270.9227 688.1841 691.4848 693.2596 694.0919 695.2102 696.5540 890.1702 890.8718 898.4879 -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 0.689302 -0.424249 -0.422490 -0.415499 -0.761037 0.473149 0.443744 0.469636 0.449867 -0.926268 0.449981 -0.948346 0.445139 0.446906 0.441882 -0.913223 0.458893 -0.933845 0.448934 -0.925144 0.452669 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 4.3107 9.4242 9.4225 9.4155 8.7610 0.5269 0.5563 0.5304 0.5501 8.9263 0.5500 8.9483 0.5549 0.5531 0.5581 8.9132 0.5411 8.9338 0.5511 8.9251 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 0.6893 -0.4242 -0.4225 -0.4155 -0.7610 0.4731 0.4437 0.4696 0.4499 -0.9263 0.4500 -0.9483 0.4451 0.4469 0.4419 -0.9132 0.4589 -0.9338 0.4489 -0.9251 0.4527 3.6790 0.9750 0.9737 0.9787 1.8885 0.7553 0.8343 0.7994 0.8262 1.6073 0.8041 1.5872 0.8286 0.8281 0.8311 1.6268 0.7738 1.6056 0.8120 1.6139 0.7993 3.6790 0.9750 0.9737 0.9787 1.8885 0.7553 0.8343 0.7994 0.8262 1.6073 0.8041 1.5872 0.8286 0.8281 0.8311 1.6268 0.7738 1.6056 0.8120 1.6139 0.7993 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8895 0.8807 0.9450 0.9009 0.7460 0.1175 0.1624 0.6722 0.6750 0.1573 0.6698 0.7467 0.6809 0.1370 0.6833 0.6944 0.1455 0.1489 0.7748 0.7263 0.7485 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 -0.008327750 -781.211400269007 17.91323 -18.61454 -0.70131 3.71589 -2.37471 1.34118 3.01048 -1.19051 1.81997 2.36704 6.01654 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:-1.776,-.1939,.0476;-1.696,-1.5705,.3626;-1.289,-.0141,-1.2632;-3.1265,.1769,.0902;-.9684,.6139,.9397;-1.3855,.7409,1.7967;2.1901,.077,1.0757;.0107,2.0551,.4454;1.4299,-1.905,.7619;1.5167,-.8552,-2.0154;.6433,-.451,-1.9889;2.751,1.0462,-.3236;2.0428,1.7145,-.2147;1.4593,-1.5408,-1.319;2.3885,.4233,-.983;.6204,2.7666,.1677;.9174,3.1646,.9924;1.7066,-.449,1.7499;.7979,-.1243,1.6622;1.1738,-2.6063,.1237;.2108,-2.5671,.1296; 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 663.7093521430 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 2.147e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.033 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:-1.776,-.1939,.0476;-1.696,-1.5705,.3626;-1.289,-.0141,-1.2632;-3.1265,.1769,.0902;-.9684,.6139,.9397;-1.3855,.7409,1.7967;2.1901,.077,1.0757;.0107,2.0551,.4454;1.4299,-1.905,.7619;1.5167,-.8552,-2.0154;.6433,-.451,-1.9889;2.751,1.0462,-.3236;2.0428,1.7145,-.2147;1.4593,-1.5408,-1.319;2.3885,.4233,-.983;.6204,2.7666,.1677;.9174,3.1646,.9924;1.7066,-.449,1.7499;.7979,-.1243,1.6622;1.1738,-2.6063,.1237;.2108,-2.5671,.1296; 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 1032.3274 GEPOL Surface-area 747.7274 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27983143 663.70935214 -1444.98918357 -2420.56526967 975.57608610 -0.11651432 -1557.81537653 776.53554510 2.00610955 46.000020541653 46.000020541653 92.000041083306 -49.191093090007 -4.182713040481 -53.373806130488 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 -681.3012 -681.2276 -681.1394 -530.0388 -529.9224 -529.9070 -529.8918 -529.8360 -529.6645 -191.5920 -35.1903 -33.9191 -33.8287 -30.2514 -30.0716 -29.8211 -29.6817 -29.5918 -29.2757 -16.9771 -15.9409 -15.7466 -15.5851 -15.5297 -15.4924 -15.4379 -14.8155 -14.6824 -13.1178 -12.6873 -12.5185 -12.4790 -12.3646 -12.2302 -12.1634 -11.9584 -11.6605 -11.5396 -11.1286 -10.6706 -9.9566 -9.8670 -9.8235 -9.7578 -9.6977 -9.5672 3.1433 4.4577 4.8928 5.5830 5.9190 7.1017 7.2795 7.8264 7.9230 8.2337 9.0568 9.0836 9.4182 9.5106 10.8619 12.9079 13.3280 14.0571 15.2737 22.4971 23.3643 23.6361 24.1140 24.7852 25.0508 25.2235 25.7006 26.3219 26.4988 26.5912 26.9270 27.5614 28.0899 28.4629 28.7303 29.1882 29.6283 30.2743 30.7248 31.0586 31.3689 31.4496 31.7293 31.8549 32.4572 32.7666 33.1184 33.2165 33.5695 33.8747 34.1142 34.6663 35.0436 35.2242 35.4399 36.5374 36.9304 37.4813 37.7767 38.9641 39.6028 40.3217 41.1519 42.2572 43.1319 45.1506 46.4264 46.8951 47.7553 47.9151 48.1265 48.2733 48.4223 48.6867 48.8020 48.9007 48.9638 49.0926 49.1529 49.3643 49.4107 49.5319 49.6197 49.6886 49.9795 50.3188 50.7651 51.6699 51.9605 52.2911 53.0379 54.5143 54.6894 54.9359 55.9662 57.0020 63.2183 65.7497 66.4667 67.5615 68.2533 68.5445 68.9021 69.4168 70.5736 71.7149 73.4159 73.9955 74.3384 74.7418 74.9365 75.0874 84.6686 87.3336 89.0510 89.3969 271.1102 688.2513 691.5430 693.2887 694.1863 695.2461 696.5517 890.2763 890.9425 898.5956 -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 0.682546 -0.422951 -0.419455 -0.414329 -0.758000 0.473409 0.443692 0.469910 0.449625 -0.926051 0.450533 -0.949014 0.444775 0.446738 0.441922 -0.913275 0.458343 -0.934885 0.449427 -0.925750 0.452790 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 4.3175 9.4230 9.4195 9.4143 8.7580 0.5266 0.5563 0.5301 0.5504 8.9261 0.5495 8.9490 0.5552 0.5533 0.5581 8.9133 0.5417 8.9349 0.5506 8.9258 0.5472 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 0.6825 -0.4230 -0.4195 -0.4143 -0.7580 0.4734 0.4437 0.4699 0.4496 -0.9261 0.4505 -0.9490 0.4448 0.4467 0.4419 -0.9133 0.4583 -0.9349 0.4494 -0.9258 0.4528 3.6876 0.9766 0.9778 0.9795 1.8926 0.7550 0.8341 0.7990 0.8265 1.6083 0.8040 1.5859 0.8290 0.8285 0.8313 1.6265 0.7743 1.6047 0.8124 1.6134 0.8000 3.6876 0.9766 0.9778 0.9795 1.8926 0.7550 0.8341 0.7990 0.8265 1.6083 0.8040 1.5859 0.8290 0.8285 0.8313 1.6265 0.7743 1.6047 0.8124 1.6134 0.8000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8896 0.8839 0.9465 0.9031 0.7458 0.1169 0.1611 0.6735 0.6754 0.1573 0.6700 0.7455 0.6808 0.1388 0.6849 0.6928 0.1441 0.1493 0.7756 0.7236 0.7471 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 -0.008361657 -781.211531303564 17.76687 -18.51005 -0.74317 3.69335 -2.34523 1.34812 3.02459 -1.21307 1.81152 2.37725 6.04249 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:-1.7669,-.1925,.0447;-1.6835,-1.571,.3514;-1.2889,-.0059,-1.2673;-3.1182,.1739,.0973;-.9578,.6111,.9372;-1.3762,.7396,1.7937;2.1908,.0761,1.0791;.013,2.0563,.4415;1.4259,-1.9064,.7688;1.5136,-.8528,-2.0095;.6369,-.4534,-1.9938;2.7497,1.0426,-.3267;2.0445,1.712,-.2148;1.4486,-1.5453,-1.3203;2.3827,.418,-.9824;.6205,2.7719,.1719;.9022,3.1706,1.0013;1.7019,-.4462,1.7512;.7941,-.1202,1.6543;1.174,-2.6065,.128;.2108,-2.5701,.1319; 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 664.3324248642 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 2.139e-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 0.029 sec Total time needed 0.038 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:-1.7669,-.1925,.0447;-1.6835,-1.571,.3514;-1.2889,-.0059,-1.2673;-3.1182,.1739,.0973;-.9578,.6111,.9372;-1.3762,.7396,1.7937;2.1908,.0761,1.0791;.013,2.0563,.4415;1.4259,-1.9064,.7688;1.5136,-.8528,-2.0095;.6369,-.4534,-1.9938;2.7497,1.0426,-.3267;2.0445,1.712,-.2148;1.4486,-1.5453,-1.3203;2.3827,.418,-.9824;.6205,2.7719,.1719;.9022,3.1706,1.0013;1.7019,-.4462,1.7512;.7941,-.1202,1.6543;1.174,-2.6065,.128;.2108,-2.5701,.1319; 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 1518 GEPOL Volume 1031.6887 GEPOL Surface-area 746.8408 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28012894 664.33242486 -1445.61255380 -2421.82144410 976.20889030 -0.11632976 -1557.82393762 776.54380869 2.00609923 46.000028489207 46.000028489207 92.000056978414 -49.192097953710 -4.182982467789 -53.375080421499 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 -681.3138 -681.2288 -681.1387 -530.0310 -529.9218 -529.9197 -529.9010 -529.8273 -529.6534 -191.5945 -35.1993 -33.9298 -33.8275 -30.2505 -30.0716 -29.8222 -29.6799 -29.6034 -29.2720 -16.9871 -15.9403 -15.7416 -15.5919 -15.5294 -15.4967 -15.4349 -14.8197 -14.6909 -13.1275 -12.6972 -12.5218 -12.4805 -12.3654 -12.2330 -12.1669 -11.9533 -11.6623 -11.5387 -11.1295 -10.6765 -9.9556 -9.8726 -9.8222 -9.7569 -9.6994 -9.5605 3.1545 4.4626 4.9048 5.5850 5.9302 7.1266 7.2774 7.8288 7.9336 8.2406 9.0686 9.0819 9.4118 9.5210 10.8660 12.9273 13.3305 14.0599 15.2809 22.4843 23.3598 23.6396 24.1178 24.7889 25.0556 25.2172 25.7095 26.3146 26.5038 26.5906 26.9460 27.5649 28.0981 28.4627 28.7496 29.2070 29.6292 30.2775 30.7527 31.0829 31.3715 31.4386 31.7273 31.8467 32.4619 32.7577 33.1263 33.2071 33.5759 33.9084 34.1116 34.6850 35.0357 35.2417 35.4437 36.5358 36.9521 37.4878 37.7878 38.9952 39.5841 40.3203 41.1460 42.2577 43.0954 45.1482 46.4282 46.9153 47.7385 47.9138 48.1262 48.2707 48.4188 48.6861 48.8063 48.8988 48.9645 49.1022 49.1586 49.3756 49.4068 49.5399 49.6256 49.6871 50.0003 50.3360 50.7794 51.6967 51.9855 52.3030 53.0602 54.5616 54.6666 54.9557 55.9951 57.0131 63.2637 65.7359 66.4557 67.5921 68.2738 68.5642 68.9263 69.4266 70.6520 71.7283 73.4103 73.9437 74.3681 74.7485 74.9704 75.1154 84.7121 87.3221 89.0610 89.4225 271.1335 688.2751 691.5628 693.2617 694.2395 695.2361 696.5696 890.2890 890.9454 898.5976 -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 0.681702 -0.422996 -0.418479 -0.414459 -0.757353 0.473943 0.443405 0.470039 0.449414 -0.925807 0.451082 -0.949609 0.444345 0.446951 0.442297 -0.913605 0.457979 -0.935609 0.449896 -0.925981 0.452844 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 4.3183 9.4230 9.4185 9.4145 8.7574 0.5261 0.5566 0.5300 0.5506 8.9258 0.5489 8.9496 0.5557 0.5530 0.5577 8.9136 0.5420 8.9356 0.5501 8.9260 0.5472 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 0.6817 -0.4230 -0.4185 -0.4145 -0.7574 0.4739 0.4434 0.4700 0.4494 -0.9258 0.4511 -0.9496 0.4443 0.4470 0.4423 -0.9136 0.4580 -0.9356 0.4499 -0.9260 0.4528 3.6886 0.9767 0.9792 0.9792 1.8940 0.7546 0.8344 0.7988 0.8268 1.6093 0.8035 1.5850 0.8294 0.8282 0.8313 1.6257 0.7747 1.6041 0.8124 1.6133 0.8002 3.6886 0.9767 0.9792 0.9792 1.8940 0.7546 0.8344 0.7988 0.8268 1.6093 0.8035 1.5850 0.8294 0.8282 0.8313 1.6257 0.7747 1.6041 0.8124 1.6133 0.8002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8888 0.8852 0.9463 0.9031 0.7454 0.1166 0.1603 0.6746 0.6755 0.1573 0.6704 0.7448 0.6805 0.1402 0.6864 0.6913 0.1428 0.1494 0.7761 0.7216 0.7464 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 -0.008376798 -781.211557408922 17.69133 -18.46596 -0.77463 3.67263 -2.34181 1.33082 3.03640 -1.24390 1.79250 2.36309 6.00651 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:-1.7623,-.1926,.041;-1.675,-1.5738,.3396;-1.2959,.0012,-1.2742;-3.1148,.1708,.1075;-.947,.6066,.9321;-1.3648,.7396,1.7891;2.1903,.0748,1.0824;.0168,2.0573,.4382;1.4254,-1.9076,.7715;1.5096,-.8537,-2.0066;.632,-.4551,-1.9943;2.7503,1.0382,-.3311;2.0512,1.7121,-.2135;1.4465,-1.5429,-1.3134;2.3737,.414,-.9828;.622,2.7777,.1761;.8897,3.1772,1.0096;1.6964,-.4441,1.7529;.7895,-.1172,1.646;1.1736,-2.6092,.1322;.2103,-2.5715,.1352; 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 664.4670286062 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 2.140e-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 0.016 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:-1.7623,-.1926,.041;-1.675,-1.5738,.3396;-1.2959,.0012,-1.2742;-3.1148,.1708,.1075;-.947,.6066,.9321;-1.3648,.7396,1.7891;2.1903,.0748,1.0824;.0168,2.0573,.4382;1.4254,-1.9076,.7715;1.5096,-.8537,-2.0066;.632,-.4551,-1.9943;2.7503,1.0382,-.3311;2.0512,1.7121,-.2135;1.4465,-1.5429,-1.3134;2.3737,.414,-.9828;.622,2.7777,.1761;.8897,3.1772,1.0096;1.6964,-.4441,1.7529;.7895,-.1172,1.646;1.1736,-2.6092,.1322;.2103,-2.5715,.1352; 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 1517 GEPOL Volume 1031.7126 GEPOL Surface-area 746.8990 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.28025013 664.46702861 -1445.74727874 -2422.07682998 976.32955125 -0.11637495 -1557.81884795 776.53859782 2.00610614 46.000035597408 46.000035597408 92.000071194817 -49.191326485324 -4.182938962388 -53.374265447713 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 -681.3253 -681.2332 -681.1426 -530.0265 -529.9407 -529.9211 -529.9117 -529.8229 -529.6514 -191.6108 -35.1995 -33.9348 -33.8258 -30.2485 -30.0683 -29.8238 -29.6782 -29.6090 -29.2699 -16.9920 -15.9348 -15.7426 -15.5956 -15.5268 -15.4963 -15.4313 -14.8189 -14.6927 -13.1331 -12.6993 -12.5248 -12.4798 -12.3680 -12.2331 -12.1713 -11.9518 -11.6647 -11.5403 -11.1336 -10.6825 -9.9544 -9.8710 -9.8250 -9.7623 -9.7018 -9.5604 3.1558 4.4624 4.9106 5.5823 5.9344 7.1420 7.2654 7.8229 7.9322 8.2380 9.0624 9.0881 9.3977 9.5168 10.8619 12.9166 13.3138 14.0524 15.2548 22.4899 23.3543 23.6414 24.1129 24.7970 25.0523 25.2280 25.7197 26.3094 26.5118 26.5901 26.9546 27.5827 28.0923 28.4571 28.7462 29.2152 29.6245 30.2866 30.7787 31.1022 31.3675 31.4263 31.7335 31.8365 32.4651 32.7487 33.1337 33.1991 33.5731 33.9305 34.0995 34.6997 35.0242 35.2557 35.4431 36.5288 36.9614 37.4793 37.7816 39.0151 39.5287 40.3202 41.1479 42.2756 43.1275 45.1172 46.3931 46.8914 47.7345 47.9122 48.1246 48.2686 48.4164 48.6827 48.8120 48.8979 48.9660 49.1107 49.1603 49.3590 49.4031 49.5398 49.6321 49.6855 50.0072 50.3444 50.7820 51.7041 51.9895 52.2992 53.0574 54.6030 54.6678 54.9548 56.0118 57.0009 63.2394 65.6901 66.4047 67.6154 68.2771 68.5657 68.9305 69.4315 70.6512 71.7013 73.3904 73.9473 74.3416 74.7176 74.9594 75.1025 84.7170 87.2874 89.0327 89.4042 271.0983 688.2859 691.5639 693.2410 694.2783 695.2283 696.5629 890.2660 890.9200 898.5692 -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 0.683503 -0.423449 -0.418345 -0.415104 -0.757372 0.474400 0.443073 0.469875 0.449282 -0.925564 0.451513 -0.949806 0.443991 0.447041 0.442385 -0.913915 0.457681 -0.936208 0.450333 -0.926167 0.452853 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 4.3165 9.4234 9.4183 9.4151 8.7574 0.5256 0.5569 0.5301 0.5507 8.9256 0.5485 8.9498 0.5560 0.5530 0.5576 8.9139 0.5423 8.9362 0.5497 8.9262 0.5471 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 0.6835 -0.4234 -0.4183 -0.4151 -0.7574 0.4744 0.4431 0.4699 0.4493 -0.9256 0.4515 -0.9498 0.4440 0.4470 0.4424 -0.9139 0.4577 -0.9362 0.4503 -0.9262 0.4529 3.6861 0.9763 0.9796 0.9784 1.8948 0.7542 0.8345 0.7989 0.8269 1.6100 0.8031 1.5843 0.8297 0.8281 0.8313 1.6248 0.7750 1.6037 0.8125 1.6132 0.8005 3.6861 0.9763 0.9796 0.9784 1.8948 0.7542 0.8345 0.7989 0.8269 1.6100 0.8031 1.5843 0.8297 0.8281 0.8313 1.6248 0.7750 1.6037 0.8125 1.6132 0.8005 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8873 0.8856 0.9454 0.9022 0.7449 0.1164 0.1592 0.6760 0.6759 0.1572 0.6706 0.7444 0.6800 0.1414 0.6881 0.6901 0.1413 0.1497 0.7765 0.7196 0.7457 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 -0.008387098 -781.211562926738 17.66449 -18.45322 -0.78874 3.67677 -2.34009 1.33668 3.06082 -1.27073 1.79009 2.36923 6.02210 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:-1.7623,-.1926,.041;-1.675,-1.5738,.3396;-1.2959,.0012,-1.2742;-3.1148,.1708,.1075;-.947,.6066,.9321;-1.3648,.7396,1.7891;2.1903,.0748,1.0824;.0168,2.0573,.4382;1.4254,-1.9076,.7715;1.5096,-.8537,-2.0066;.632,-.4551,-1.9943;2.7503,1.0382,-.3311;2.0512,1.7121,-.2135;1.4465,-1.5429,-1.3134;2.3737,.414,-.9828;.622,2.7777,.1761;.8897,3.1772,1.0096;1.6964,-.4441,1.7529;.7895,-.1172,1.646;1.1736,-2.6092,.1322;.2103,-2.5715,.1352; 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 664.4670286062 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 2.140e-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 0.016 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" 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:-1.7623,-.1926,.041;-1.675,-1.5738,.3396;-1.2959,.0012,-1.2742;-3.1148,.1708,.1075;-.947,.6066,.9321;-1.3648,.7396,1.7891;2.1903,.0748,1.0824;.0168,2.0573,.4382;1.4254,-1.9076,.7715;1.5096,-.8537,-2.0066;.632,-.4551,-1.9943;2.7503,1.0382,-.3311;2.0512,1.7121,-.2135;1.4465,-1.5429,-1.3134;2.3737,.414,-.9828;.622,2.7777,.1761;.8897,3.1772,1.0096;1.6964,-.4441,1.7529;.7895,-.1172,1.646;1.1736,-2.6092,.1322;.2103,-2.5715,.1352; 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 1517 GEPOL Volume 1031.7126 GEPOL Surface-area 746.8990 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.28024956 664.46702861 -1445.74727817 -2422.07692235 976.32964419 -0.11637441 -1557.81873663 776.53848707 2.00610628 46.000035597600 46.000035597600 92.000071195199 -49.191324919734 -4.182938732634 -53.374263652368 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 -681.3258 -681.2329 -681.1383 -530.0259 -529.9473 -529.9206 -529.9111 -529.8224 -529.6503 -191.6095 -35.1989 -33.9345 -33.8248 -30.2484 -30.0683 -29.8238 -29.6780 -29.6105 -29.2697 -16.9923 -15.9349 -15.7425 -15.5955 -15.5267 -15.4961 -15.4311 -14.8184 -14.6925 -13.1334 -12.6990 -12.5244 -12.4798 -12.3677 -12.2327 -12.1711 -11.9516 -11.6646 -11.5398 -11.1329 -10.6835 -9.9544 -9.8709 -9.8248 -9.7629 -9.7022 -9.5601 3.1557 4.4624 4.9103 5.5822 5.9345 7.1420 7.2656 7.8228 7.9321 8.2380 9.0623 9.0881 9.3977 9.5170 10.8617 12.9165 13.3141 14.0530 15.2551 22.4900 23.3544 23.6415 24.1130 24.7971 25.0523 25.2281 25.7197 26.3097 26.5119 26.5901 26.9547 27.5829 28.0925 28.4572 28.7460 29.2150 29.6246 30.2864 30.7786 31.1024 31.3676 31.4263 31.7338 31.8364 32.4650 32.7489 33.1339 33.1993 33.5732 33.9308 34.0997 34.6998 35.0245 35.2558 35.4436 36.5288 36.9616 37.4794 37.7820 39.0150 39.5280 40.3202 41.1477 42.2756 43.1275 45.1173 46.3932 46.8916 47.7344 47.9121 48.1247 48.2687 48.4166 48.6829 48.8122 48.8981 48.9661 49.1108 49.1605 49.3593 49.4032 49.5400 49.6323 49.6856 50.0068 50.3442 50.7815 51.7038 51.9893 52.2991 53.0576 54.6032 54.6678 54.9549 56.0119 57.0005 63.2389 65.6901 66.4050 67.6154 68.2770 68.5658 68.9305 69.4316 70.6515 71.7014 73.3900 73.9473 74.3417 74.7176 74.9596 75.1023 84.7163 87.2879 89.0334 89.4046 271.0994 688.2863 691.5635 693.2404 694.2775 695.2264 696.5635 890.2660 890.9226 898.5703 -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 0.683546 -0.423453 -0.418353 -0.415072 -0.757483 0.474433 0.443069 0.469880 0.449277 -0.925559 0.451514 -0.949792 0.443987 0.447037 0.442374 -0.913900 0.457669 -0.936201 0.450338 -0.926162 0.452853 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 4.3165 9.4235 9.4184 9.4151 8.7575 0.5256 0.5569 0.5301 0.5507 8.9256 0.5485 8.9498 0.5560 0.5530 0.5576 8.9139 0.5423 8.9362 0.5497 8.9262 0.5471 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 0.6835 -0.4235 -0.4184 -0.4151 -0.7575 0.4744 0.4431 0.4699 0.4493 -0.9256 0.4515 -0.9498 0.4440 0.4470 0.4424 -0.9139 0.4577 -0.9362 0.4503 -0.9262 0.4529 3.6861 0.9763 0.9795 0.9784 1.8947 0.7542 0.8345 0.7989 0.8269 1.6100 0.8031 1.5843 0.8297 0.8281 0.8314 1.6248 0.7750 1.6037 0.8125 1.6132 0.8005 3.6861 0.9763 0.9795 0.9784 1.8947 0.7542 0.8345 0.7989 0.8269 1.6100 0.8031 1.5843 0.8297 0.8281 0.8314 1.6248 0.7750 1.6037 0.8125 1.6132 0.8005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8873 0.8856 0.9454 0.9021 0.7449 0.1163 0.1592 0.6760 0.6759 0.1572 0.6706 0.7444 0.6800 0.1414 0.6881 0.6901 0.1413 0.1497 0.7765 0.7196 0.7457 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 -0.008387098 -781.211562354997 17.66449 -18.45332 -0.78884 3.67677 -2.34018 1.33659 3.06082 -1.27073 1.79009 2.36921 6.02205