Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0898,.9199,.4428;-.9124,.7847,1.5676;.1447,2.2602,.1782;1.0996,.2392,.6723;-.8133,.3365,-.7314;-.836,-.7124,-.7634;-.4881,.6794,-1.6544;2.7804,.9983,-1.76;-2.3796,-3.2221,1.5209;-.5869,-.7414,2.8509;-.002,1.1515,-2.9662;.941,1.3918,-2.8044;-.8348,-2.1434,-.8595;-1.0551,-2.565,.0186;-.4455,1.9839,-3.1673;.0738,-2.4093,-1.0495;-1.422,-3.2807,1.443;-1.0755,-2.6881,2.1474;2.5534,1.7508,-2.3185;2.4257,2.4721,-1.6945;-.4555,-1.5691,3.3283;.4984,-1.701,3.3221; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 658.6842455853 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 2.022e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0898,.9199,.4428;-.9124,.7847,1.5676;.1447,2.2602,.1782;1.0996,.2392,.6723;-.8133,.3365,-.7314;-.836,-.7124,-.7634;-.4881,.6794,-1.6544;2.7804,.9983,-1.76;-2.3796,-3.2221,1.5209;-.5869,-.7414,2.8509;-.002,1.1515,-2.9662;.941,1.3918,-2.8044;-.8348,-2.1434,-.8595;-1.0551,-2.565,.0186;-.4455,1.9839,-3.1673;.0738,-2.4093,-1.0495;-1.422,-3.2807,1.443;-1.0755,-2.6881,2.1474;2.5534,1.7508,-2.3185;2.4257,2.4721,-1.6945;-.4555,-1.5691,3.3283;.4984,-1.701,3.3221; 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 1585 GEPOL Volume 1053.2868 GEPOL Surface-area 801.9854 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72609874 658.68424559 -1440.41034433 -2396.42080707 956.01046274 -0.06560349 -1558.66516963 776.93907089 2.00616139 46.000000293416 46.000000293416 92.000000586833 -49.235056540221 -4.185245617200 -53.420302157422 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7564 -681.6269 -681.5659 -531.0587 -530.6498 -530.6256 -530.5585 -530.4698 -530.2211 -192.2242 -35.7121 -34.4211 -34.3364 -31.4256 -30.7753 -30.6027 -30.4212 -30.2198 -29.9058 -17.6806 -17.3012 -16.3642 -16.3008 -16.2003 -16.1844 -16.0072 -15.9890 -15.2844 -15.0491 -13.6220 -13.1210 -13.0681 -12.9989 -12.6509 -12.4422 -12.3824 -12.1840 -12.0347 -11.8203 -11.5441 -11.2665 -10.5708 -10.4189 -10.3377 -10.2674 -10.1285 3.1324 3.4944 4.4504 4.7950 5.1567 5.8950 6.1549 7.1295 7.2703 7.7045 8.2769 8.6044 8.8026 9.4227 10.3974 10.4970 11.5232 12.9345 14.1817 15.0451 22.1022 22.2467 22.6406 23.0246 23.4830 24.2069 24.5478 25.0323 25.2790 25.5517 25.7485 26.5564 26.7997 27.2903 27.8881 28.0284 28.3698 28.7623 29.3994 29.8836 30.5035 30.7887 31.2851 31.5869 31.9616 32.0653 32.2073 32.4482 32.5610 32.6990 33.2067 33.4090 33.6188 33.9096 33.9974 34.7005 35.0166 35.7211 35.8573 36.2768 36.7552 36.9940 37.5631 37.9968 40.4585 40.8295 42.3068 45.0757 45.8243 46.0833 47.1127 47.5603 47.8046 47.9061 47.9963 48.0937 48.1298 48.2356 48.2963 48.3692 48.5462 48.6645 48.7547 48.8440 49.0774 49.1272 49.3101 49.8972 50.1968 51.3748 51.8645 52.7662 52.8477 53.4594 54.0317 55.7820 56.7471 60.5721 64.9169 66.6030 67.0657 67.0856 68.5063 68.6201 68.9911 69.6844 70.2666 72.4806 73.0687 74.4494 74.7636 75.8761 76.9375 80.7893 82.6898 87.8200 88.7894 89.2682 270.2371 687.3926 688.5501 692.1720 694.2727 696.1529 698.8301 890.5721 891.2533 899.1722 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.696557 -0.401713 -0.393900 -0.399726 -0.818752 0.531884 0.526048 0.475628 0.464610 0.471821 -0.899468 0.477831 -0.909545 0.480327 0.476484 0.474591 -0.909335 0.465726 -0.865123 0.474431 -0.887785 0.469407 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3034 9.4017 9.3939 9.3997 8.8188 0.4681 0.4740 0.5244 0.5354 0.5282 8.8995 0.5222 8.9095 0.5197 0.5235 0.5254 8.9093 0.5343 8.8651 0.5256 8.8878 0.5306 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6966 -0.4017 -0.3939 -0.3997 -0.8188 0.5319 0.5260 0.4756 0.4646 0.4718 -0.8995 0.4778 -0.9095 0.4803 0.4765 0.4746 -0.9093 0.4657 -0.8651 0.4744 -0.8878 0.4694 3.6788 1.0046 1.0049 1.0018 1.8141 0.7347 0.7433 0.7596 0.7681 0.7872 1.6753 0.7960 1.6607 0.7969 0.7584 0.7601 1.6431 0.8086 1.6959 0.7616 1.6652 0.7645 3.6788 1.0046 1.0049 1.0018 1.8141 0.7347 0.7433 0.7596 0.7681 0.7872 1.6753 0.7960 1.6607 0.7969 0.7584 0.7601 1.6431 0.8086 1.6959 0.7616 1.6652 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9038 0.9654 0.9584 0.7686 0.4861 0.5036 0.2435 0.2347 0.7569 0.7695 0.7147 0.6388 0.7577 0.1557 0.6083 0.7584 0.1871 0.6550 0.1539 0.7569 0.7659 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007732008 -781.663583306113 0.06947 0.88481 0.95429 -10.15818 9.76858 -0.38960 -6.07421 5.08549 -0.98872 1.42829 3.63043 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.089,.9177,.4459;-.9125,.7872,1.5713;.1513,2.2575,.1843;1.0992,.2333,.6701;-.815,.336,-.7287;-.8363,-.713,-.7618;-.4924,.6789,-1.6524;2.7838,1.0022,-1.758;-2.3787,-3.2257,1.5234;-.5992,-.736,2.858;-.0034,1.1501,-2.9651;.9411,1.387,-2.8013;-.8347,-2.1454,-.8621;-1.0584,-2.567,.0147;-.4428,1.9843,-3.1661;.0739,-2.41,-1.0471;-1.4213,-3.2815,1.4402;-1.0734,-2.6903,2.1451;2.5519,1.7498,-2.3199;2.4296,2.4764,-1.6994;-.4544,-1.569,3.3235;.5012,-1.6869,3.3083; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 658.6862045194 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 2.027e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.089,.9177,.4459;-.9125,.7872,1.5713;.1513,2.2575,.1843;1.0992,.2333,.6701;-.815,.336,-.7287;-.8363,-.713,-.7618;-.4924,.6789,-1.6524;2.7838,1.0022,-1.758;-2.3787,-3.2257,1.5234;-.5992,-.736,2.858;-.0034,1.1501,-2.9651;.9411,1.387,-2.8013;-.8347,-2.1454,-.8621;-1.0584,-2.567,.0147;-.4428,1.9843,-3.1661;.0739,-2.41,-1.0471;-1.4213,-3.2815,1.4402;-1.0734,-2.6903,2.1451;2.5519,1.7498,-2.3199;2.4296,2.4764,-1.6994;-.4544,-1.569,3.3235;.5012,-1.6869,3.3083; 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 1586 GEPOL Volume 1053.4936 GEPOL Surface-area 802.1846 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72617672 658.68620452 -1440.41238124 -2396.43089421 956.01851297 -0.06543139 -1558.66198960 776.93581288 2.00616571 46.000001947373 46.000001947373 92.000003894746 -49.234558766456 -4.185182157730 -53.419740924186 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7607 -681.6258 -681.5728 -531.0695 -530.6613 -530.6192 -530.5441 -530.4749 -530.2210 -192.2329 -35.7126 -34.4183 -34.3425 -31.4262 -30.7750 -30.6036 -30.4214 -30.2184 -29.9067 -17.6818 -17.2961 -16.3579 -16.3029 -16.1977 -16.1792 -16.0075 -15.9880 -15.2895 -15.0450 -13.6245 -13.1257 -13.0722 -13.0069 -12.6559 -12.4403 -12.3854 -12.1869 -12.0342 -11.8172 -11.5466 -11.2670 -10.5697 -10.4208 -10.3367 -10.2697 -10.1259 3.1332 3.4950 4.4549 4.7985 5.1579 5.8948 6.1560 7.1277 7.2600 7.7034 8.2792 8.5909 8.7995 9.4212 10.3798 10.4898 11.5102 12.9320 14.1502 15.0258 22.1037 22.2360 22.6455 23.0193 23.4688 24.1854 24.5396 25.0334 25.2830 25.5611 25.7460 26.5589 26.8044 27.3103 27.8816 28.0538 28.3794 28.7764 29.3934 29.8904 30.4992 30.7877 31.2875 31.5900 31.9574 32.0717 32.2134 32.4471 32.5637 32.7105 33.1945 33.4061 33.6185 33.9078 33.9925 34.6830 35.0211 35.7194 35.8515 36.2659 36.7640 36.9730 37.5666 37.9905 40.4483 40.8196 42.3063 45.0743 45.8367 46.0571 47.1131 47.5570 47.7962 47.9040 47.9870 48.0891 48.1260 48.2357 48.2929 48.3709 48.5433 48.6660 48.7488 48.8383 49.0576 49.1222 49.3094 49.8859 50.1749 51.3757 51.8325 52.7575 52.8425 53.4494 54.0264 55.7673 56.7437 60.5391 64.9123 66.5690 67.0279 67.0732 68.5151 68.6232 69.0127 69.6675 70.2622 72.4776 73.0670 74.4602 74.7693 75.9140 76.9055 80.7348 82.6562 87.8109 88.7940 89.2197 270.2157 687.3805 688.5286 692.1641 694.2740 696.1481 698.8062 890.5381 891.2498 899.1579 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.697044 -0.401860 -0.393857 -0.399566 -0.818944 0.531793 0.525927 0.475697 0.464562 0.471714 -0.899775 0.477917 -0.909398 0.480285 0.476307 0.474415 -0.909440 0.465832 -0.865011 0.474515 -0.887519 0.469362 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3030 9.4019 9.3939 9.3996 8.8189 0.4682 0.4741 0.5243 0.5354 0.5283 8.8998 0.5221 8.9094 0.5197 0.5237 0.5256 8.9094 0.5342 8.8650 0.5255 8.8875 0.5306 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6970 -0.4019 -0.3939 -0.3996 -0.8189 0.5318 0.5259 0.4757 0.4646 0.4717 -0.8998 0.4779 -0.9094 0.4803 0.4763 0.4744 -0.9094 0.4658 -0.8650 0.4745 -0.8875 0.4694 3.6782 1.0047 1.0049 1.0021 1.8140 0.7349 0.7435 0.7595 0.7681 0.7872 1.6749 0.7958 1.6610 0.7970 0.7585 0.7603 1.6430 0.8084 1.6962 0.7615 1.6657 0.7645 3.6782 1.0047 1.0049 1.0021 1.8140 0.7349 0.7435 0.7595 0.7681 0.7872 1.6749 0.7958 1.6610 0.7970 0.7585 0.7603 1.6430 0.8084 1.6962 0.7615 1.6657 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9036 0.9656 0.9586 0.7676 0.4864 0.5041 0.2434 0.2345 0.7569 0.7695 0.7149 0.6384 0.7578 0.1560 0.6086 0.7585 0.1870 0.6550 0.1537 0.7570 0.7658 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007731482 -781.663674896722 0.05599 0.89698 0.95297 -10.12842 9.76238 -0.36605 -6.08855 5.11188 -0.97667 1.41281 3.59107 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0864,.9085,.4562;-.9162,.7947,1.5799;.1752,2.2457,.2003;1.0928,.2063,.6726;-.8214,.3355,-.7196;-.8422,-.713,-.7579;-.5016,.6787,-1.6431;2.7937,1.0133,-1.75;-2.375,-3.2371,1.5297;-.6373,-.7234,2.8713;-.0046,1.1456,-2.9588;.9409,1.3802,-2.7885;-.8356,-2.1497,-.8676;-1.0589,-2.5732,.0076;-.4382,1.9819,-3.1623;.0738,-2.4096,-1.0482;-1.418,-3.2848,1.4356;-1.069,-2.6902,2.1374;2.5489,1.7458,-2.3258;2.4399,2.4885,-1.72;-.4503,-1.5644,3.3119;.5098,-1.6436,3.2624; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 658.8448687331 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.046e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0864,.9085,.4562;-.9162,.7947,1.5799;.1752,2.2457,.2003;1.0928,.2063,.6726;-.8214,.3355,-.7196;-.8422,-.713,-.7579;-.5016,.6787,-1.6431;2.7937,1.0133,-1.75;-2.375,-3.2371,1.5297;-.6373,-.7234,2.8713;-.0046,1.1456,-2.9588;.9409,1.3802,-2.7885;-.8356,-2.1497,-.8676;-1.0589,-2.5732,.0076;-.4382,1.9819,-3.1623;.0738,-2.4096,-1.0482;-1.418,-3.2848,1.4356;-1.069,-2.6902,2.1374;2.5489,1.7458,-2.3258;2.4399,2.4885,-1.72;-.4503,-1.5644,3.3119;.5098,-1.6436,3.2624; 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 1581 GEPOL Volume 1053.6707 GEPOL Surface-area 802.1380 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72623667 658.84486873 -1440.57110540 -2396.75012995 956.17902455 -0.06518430 -1558.64471775 776.91848108 2.00618824 45.999992775594 45.999992775594 91.999985551187 -49.232317825873 -4.184953724808 -53.417271550681 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7688 -681.6233 -681.5933 -531.0957 -530.6711 -530.5921 -530.5415 -530.4740 -530.2184 -192.2519 -35.7153 -34.4155 -34.3593 -31.4306 -30.7703 -30.5963 -30.4091 -30.2087 -29.9046 -17.6864 -17.2866 -16.3365 -16.2982 -16.1904 -16.1433 -16.0067 -15.9828 -15.2997 -15.0382 -13.6300 -13.1330 -13.0824 -13.0253 -12.6624 -12.4348 -12.3881 -12.1978 -12.0347 -11.8150 -11.5550 -11.2730 -10.5618 -10.4230 -10.3335 -10.2669 -10.1217 3.1314 3.4923 4.4546 4.8039 5.1552 5.8920 6.1550 7.1247 7.2170 7.7032 8.2856 8.5568 8.8030 9.4153 10.3441 10.4619 11.4721 12.9331 14.0820 14.9820 22.1074 22.2127 22.6544 23.0083 23.4390 24.1264 24.5293 25.0318 25.2877 25.5724 25.7472 26.5668 26.8132 27.3433 27.8684 28.1170 28.4051 28.8045 29.3914 29.9022 30.4850 30.7839 31.3026 31.6183 31.9340 32.0889 32.2275 32.4263 32.5782 32.7383 33.1649 33.3982 33.6245 33.8911 33.9967 34.6503 35.0263 35.6986 35.8554 36.2377 36.7758 36.9205 37.5729 37.9695 40.4319 40.7943 42.2935 45.0759 45.7770 46.0133 47.1118 47.5469 47.7667 47.9016 47.9661 48.0873 48.1302 48.2395 48.2918 48.3859 48.5465 48.6723 48.7483 48.8368 49.0198 49.1301 49.3145 49.8454 50.1110 51.3894 51.7452 52.7385 52.8420 53.4294 54.0369 55.7463 56.7289 60.4455 64.9006 66.4370 66.9366 67.0609 68.5649 68.6375 69.0358 69.6457 70.2447 72.4478 73.0036 74.5387 74.7616 75.9279 76.8246 80.6071 82.5704 87.8005 88.7588 89.1514 270.1674 687.3603 688.4744 692.1516 694.3227 696.1298 698.7487 890.4626 891.2458 899.1296 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.698434 -0.402025 -0.393759 -0.399111 -0.819394 0.531451 0.525626 0.476011 0.464436 0.471457 -0.900353 0.478009 -0.909416 0.480167 0.475624 0.474140 -0.909554 0.465831 -0.864666 0.474675 -0.886619 0.469035 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3016 9.4020 9.3938 9.3991 8.8194 0.4685 0.4744 0.5240 0.5356 0.5285 8.9004 0.5220 8.9094 0.5198 0.5244 0.5259 8.9096 0.5342 8.8647 0.5253 8.8866 0.5310 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6984 -0.4020 -0.3938 -0.3991 -0.8194 0.5315 0.5256 0.4760 0.4644 0.4715 -0.9004 0.4780 -0.9094 0.4802 0.4756 0.4741 -0.9096 0.4658 -0.8647 0.4747 -0.8866 0.4690 3.6765 1.0050 1.0050 1.0028 1.8139 0.7355 0.7441 0.7591 0.7682 0.7872 1.6741 0.7957 1.6611 0.7972 0.7591 0.7605 1.6427 0.8083 1.6970 0.7612 1.6672 0.7649 3.6765 1.0050 1.0050 1.0028 1.8139 0.7355 0.7441 0.7591 0.7682 0.7872 1.6741 0.7957 1.6611 0.7972 0.7591 0.7605 1.6427 0.8083 1.6970 0.7612 1.6672 0.7649 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9034 0.9660 0.9591 0.7648 0.4879 0.5052 0.2427 0.2342 0.7566 0.7697 0.7154 0.6372 0.7585 0.1569 0.6093 0.7588 0.1865 0.6551 0.1536 0.7571 0.7658 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007736700 -781.663690063036 0.01985 0.92578 0.94563 -10.00662 9.72095 -0.28567 -6.16344 5.18793 -0.97551 1.38833 3.52884 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0857,.9059,.4588;-.9182,.7958,1.5806;.181,2.2417,.2018;1.0898,.1988,.6784;-.822,.3352,-.7175;-.8423,-.7127,-.757;-.5014,.6789,-1.6404;2.7943,1.0162,-1.7464;-2.3723,-3.2405,1.5309;-.6409,-.7218,2.8682;-.005,1.1452,-2.9565;.9413,1.3776,-2.7879;-.8371,-2.1498,-.8693;-1.062,-2.5732,.0057;-.4369,1.9825,-3.1598;.0733,-2.4092,-1.0482;-1.4154,-3.2854,1.4357;-1.067,-2.6887,2.1359;2.5482,1.7447,-2.327;2.4403,2.4915,-1.7266;-.4502,-1.5599,3.3097;.5088,-1.637,3.2541; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.0261939022 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.044e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0857,.9059,.4588;-.9182,.7958,1.5806;.181,2.2417,.2018;1.0898,.1988,.6784;-.822,.3352,-.7175;-.8423,-.7127,-.757;-.5014,.6789,-1.6404;2.7943,1.0162,-1.7464;-2.3723,-3.2405,1.5309;-.6409,-.7218,2.8682;-.005,1.1452,-2.9565;.9413,1.3776,-2.7879;-.8371,-2.1498,-.8693;-1.062,-2.5732,.0057;-.4369,1.9825,-3.1598;.0733,-2.4092,-1.0482;-1.4154,-3.2854,1.4357;-1.067,-2.6887,2.1359;2.5482,1.7447,-2.327;2.4403,2.4915,-1.7266;-.4502,-1.5599,3.3097;.5088,-1.637,3.2541; 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 1581 GEPOL Volume 1053.3770 GEPOL Surface-area 801.8122 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72629837 659.02619390 -1440.75249228 -2397.10667690 956.35418462 -0.06518611 -1558.65542310 776.92912473 2.00617453 45.999991231153 45.999991231153 91.999982462305 -49.233373579240 -4.185045276096 -53.418418855335 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7727 -681.6297 -681.5959 -531.0919 -530.6736 -530.6005 -530.5357 -530.4860 -530.2202 -192.2548 -35.7198 -34.4201 -34.3635 -31.4327 -30.7722 -30.6036 -30.4172 -30.2116 -29.9063 -17.6886 -17.2876 -16.3382 -16.2935 -16.1949 -16.1559 -16.0112 -15.9837 -15.3033 -15.0424 -13.6307 -13.1344 -13.0906 -13.0279 -12.6639 -12.4357 -12.3920 -12.2015 -12.0373 -11.8182 -11.5587 -11.2755 -10.5635 -10.4231 -10.3342 -10.2724 -10.1226 3.1318 3.4951 4.4582 4.8042 5.1548 5.8962 6.1618 7.1260 7.2149 7.7084 8.2860 8.5617 8.8049 9.4151 10.3500 10.4592 11.4659 12.9350 14.0886 14.9857 22.1096 22.2111 22.6561 23.0094 23.4371 24.1173 24.5294 25.0312 25.2850 25.5725 25.7516 26.5678 26.8170 27.3496 27.8644 28.1218 28.4029 28.8049 29.3928 29.8982 30.4856 30.7794 31.3044 31.6253 31.9390 32.0885 32.2277 32.4194 32.5839 32.7419 33.1715 33.3956 33.6246 33.8944 34.0025 34.6557 35.0271 35.6933 35.8723 36.2394 36.7735 36.9255 37.5707 37.9730 40.4362 40.7905 42.2983 45.0783 45.7679 46.0034 47.1121 47.5478 47.7535 47.9043 47.9684 48.0897 48.1304 48.2406 48.2899 48.3800 48.5478 48.6699 48.7472 48.8369 49.0204 49.1378 49.3196 49.8438 50.1123 51.3836 51.7433 52.7374 52.8434 53.4375 54.0455 55.7541 56.7237 60.4393 64.9038 66.4751 66.9498 67.0682 68.5516 68.6353 69.0146 69.6589 70.2487 72.4607 73.0731 74.5587 74.7473 75.9164 76.8207 80.6124 82.5675 87.8101 88.7547 89.1607 270.1689 687.3613 688.4892 692.1526 694.3250 696.1276 698.7607 890.4652 891.2452 899.1335 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.698224 -0.401884 -0.393627 -0.398975 -0.819163 0.531302 0.525646 0.476159 0.464452 0.471680 -0.900754 0.478157 -0.909221 0.480048 0.475697 0.474069 -0.909504 0.465839 -0.864714 0.474653 -0.887182 0.469097 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3018 9.4019 9.3936 9.3990 8.8192 0.4687 0.4744 0.5238 0.5355 0.5283 8.9008 0.5218 8.9092 0.5200 0.5243 0.5259 8.9095 0.5342 8.8647 0.5253 8.8872 0.5309 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6982 -0.4019 -0.3936 -0.3990 -0.8192 0.5313 0.5256 0.4762 0.4645 0.4717 -0.9008 0.4782 -0.9092 0.4800 0.4757 0.4741 -0.9095 0.4658 -0.8647 0.4747 -0.8872 0.4691 3.6768 1.0052 1.0052 1.0031 1.8141 0.7358 0.7442 0.7590 0.7682 0.7872 1.6736 0.7955 1.6614 0.7973 0.7590 0.7606 1.6428 0.8083 1.6970 0.7612 1.6666 0.7649 3.6768 1.0052 1.0052 1.0031 1.8141 0.7358 0.7442 0.7590 0.7682 0.7872 1.6736 0.7955 1.6614 0.7973 0.7590 0.7606 1.6428 0.8083 1.6970 0.7612 1.6666 0.7649 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9033 0.9662 0.9592 0.7647 0.4882 0.5053 0.2427 0.2340 0.7566 0.7697 0.7150 0.6370 0.7584 0.1570 0.6096 0.7589 0.1863 0.6553 0.1533 0.7571 0.7658 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007741766 -781.663697610426 0.01741 0.92932 0.94672 -9.97613 9.70333 -0.27280 -6.18907 5.20386 -0.98521 1.39332 3.54153 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0851,.9039,.4606;-.9194,.7943,1.5804;.1827,2.2387,.2012;1.0883,.1954,.6864;-.8206,.3345,-.7165;-.8419,-.7128,-.7568;-.4987,.6788,-1.6385;2.792,1.0158,-1.7464;-2.3709,-3.2401,1.5301;-.641,-.7201,2.8634;-.0039,1.1455,-2.9544;.9415,1.3801,-2.7877;-.8394,-2.1499,-.8696;-1.0597,-2.5733,.0067;-.4386,1.9815,-3.1578;.0709,-2.4091,-1.0533;-1.414,-3.2863,1.437;-1.0661,-2.6879,2.1357;2.5491,1.7448,-2.3276;2.4388,2.4911,-1.7289;-.4507,-1.5553,3.3075;.507,-1.6338,3.2516; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.2257104925 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 2.041e-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 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0851,.9039,.4606;-.9194,.7943,1.5804;.1827,2.2387,.2012;1.0883,.1954,.6864;-.8206,.3345,-.7165;-.8419,-.7128,-.7568;-.4987,.6788,-1.6385;2.792,1.0158,-1.7464;-2.3709,-3.2401,1.5301;-.641,-.7201,2.8634;-.0039,1.1455,-2.9544;.9415,1.3801,-2.7877;-.8394,-2.1499,-.8696;-1.0597,-2.5733,.0067;-.4386,1.9815,-3.1578;.0709,-2.4091,-1.0533;-1.414,-3.2863,1.437;-1.0661,-2.6879,2.1357;2.5491,1.7448,-2.3276;2.4388,2.4911,-1.7289;-.4507,-1.5553,3.3075;.507,-1.6338,3.2516; 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 1579 GEPOL Volume 1052.8750 GEPOL Surface-area 801.2347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72636754 659.22571049 -1440.95207803 -2397.48888785 956.53680981 -0.06520840 -1558.66621727 776.93984973 2.00616073 45.999991230165 45.999991230165 91.999982460330 -49.234754749818 -4.185206185351 -53.419960935169 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7727 -681.6328 -681.5967 -531.0913 -530.6714 -530.6001 -530.5379 -530.4749 -530.2203 -192.2516 -35.7253 -34.4259 -34.3650 -31.4362 -30.7771 -30.6092 -30.4223 -30.2149 -29.9083 -17.6924 -17.2924 -16.3425 -16.2906 -16.2062 -16.1689 -16.0159 -15.9871 -15.3039 -15.0492 -13.6291 -13.1313 -13.0971 -13.0260 -12.6635 -12.4375 -12.3917 -12.2021 -12.0407 -11.8205 -11.5602 -11.2790 -10.5645 -10.4241 -10.3347 -10.2721 -10.1237 3.1341 3.5014 4.4624 4.8051 5.1566 5.9026 6.1747 7.1306 7.2246 7.7128 8.2881 8.5758 8.8067 9.4199 10.3602 10.4609 11.4668 12.9375 14.1097 14.9981 22.1146 22.2167 22.6553 23.0178 23.4467 24.1188 24.5335 25.0297 25.2808 25.5730 25.7583 26.5711 26.8187 27.3511 27.8608 28.1183 28.3925 28.8042 29.3984 29.8937 30.4910 30.7766 31.3052 31.6353 31.9432 32.0868 32.2224 32.4210 32.5891 32.7519 33.1758 33.4004 33.6250 33.9020 34.0025 34.6690 35.0259 35.6924 35.8877 36.2458 36.7722 36.9407 37.5665 37.9835 40.4458 40.7987 42.2984 45.0743 45.7782 46.0096 47.1118 47.5506 47.7507 47.9079 47.9706 48.0926 48.1336 48.2408 48.2873 48.3761 48.5458 48.6681 48.7493 48.8405 49.0375 49.1435 49.3233 49.8505 50.1271 51.3781 51.7612 52.7398 52.8437 53.4524 54.0519 55.7641 56.7211 60.4530 64.9190 66.5368 66.9809 67.0852 68.5580 68.6350 69.0099 69.6763 70.2569 72.4856 73.1643 74.5731 74.7525 75.8875 76.8355 80.6440 82.5786 87.8184 88.7653 89.1904 270.1872 687.3712 688.5202 692.1684 694.3339 696.1324 698.7753 890.4874 891.2477 899.1411 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.697657 -0.401541 -0.393312 -0.398892 -0.819040 0.531262 0.525714 0.476218 0.464461 0.471837 -0.900679 0.478136 -0.909261 0.479987 0.475727 0.474083 -0.909474 0.465805 -0.864789 0.474638 -0.887438 0.468902 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3023 9.4015 9.3933 9.3989 8.8190 0.4687 0.4743 0.5238 0.5355 0.5282 8.9007 0.5219 8.9093 0.5200 0.5243 0.5259 8.9095 0.5342 8.8648 0.5254 8.8874 0.5311 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6977 -0.4015 -0.3933 -0.3989 -0.8190 0.5313 0.5257 0.4762 0.4645 0.4718 -0.9007 0.4781 -0.9093 0.4800 0.4757 0.4741 -0.9095 0.4658 -0.8648 0.4746 -0.8874 0.4689 3.6774 1.0056 1.0056 1.0033 1.8141 0.7359 0.7441 0.7589 0.7682 0.7873 1.6736 0.7956 1.6613 0.7973 0.7590 0.7605 1.6428 0.8084 1.6969 0.7612 1.6663 0.7651 3.6774 1.0056 1.0056 1.0033 1.8141 0.7359 0.7441 0.7589 0.7682 0.7873 1.6736 0.7956 1.6613 0.7973 0.7590 0.7605 1.6428 0.8084 1.6969 0.7612 1.6663 0.7651 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9032 0.9666 0.9593 0.7649 0.4884 0.5051 0.2426 0.2342 0.7566 0.7696 0.7145 0.6370 0.7584 0.1571 0.6096 0.7589 0.1862 0.6554 0.1533 0.7571 0.7659 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007746667 -781.663700330954 0.01524 0.92856 0.94381 -9.95613 9.68988 -0.26625 -6.21434 5.21310 -1.00124 1.40148 3.56228 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0851,.9039,.4606;-.9194,.7943,1.5804;.1827,2.2387,.2012;1.0883,.1954,.6864;-.8206,.3345,-.7165;-.8419,-.7128,-.7568;-.4987,.6788,-1.6385;2.792,1.0158,-1.7464;-2.3709,-3.2401,1.5301;-.641,-.7201,2.8634;-.0039,1.1455,-2.9544;.9415,1.3801,-2.7877;-.8394,-2.1499,-.8696;-1.0597,-2.5733,.0067;-.4386,1.9815,-3.1578;.0709,-2.4091,-1.0533;-1.414,-3.2863,1.437;-1.0661,-2.6879,2.1357;2.5491,1.7448,-2.3276;2.4388,2.4911,-1.7289;-.4507,-1.5553,3.3075;.507,-1.6338,3.2516; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 659.2257104925 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 2.041e-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 0.016 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.0851,.9039,.4606;-.9194,.7943,1.5804;.1827,2.2387,.2012;1.0883,.1954,.6864;-.8206,.3345,-.7165;-.8419,-.7128,-.7568;-.4987,.6788,-1.6385;2.792,1.0158,-1.7464;-2.3709,-3.2401,1.5301;-.641,-.7201,2.8634;-.0039,1.1455,-2.9544;.9415,1.3801,-2.7877;-.8394,-2.1499,-.8696;-1.0597,-2.5733,.0067;-.4386,1.9815,-3.1578;.0709,-2.4091,-1.0533;-1.414,-3.2863,1.437;-1.0661,-2.6879,2.1357;2.5491,1.7448,-2.3276;2.4388,2.4911,-1.7289;-.4507,-1.5553,3.3075;.507,-1.6338,3.2516; 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 1579 GEPOL Volume 1052.8750 GEPOL Surface-area 801.2347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72634579 659.22571049 -1440.95205628 -2397.48745002 956.53539374 -0.06520874 -1558.66469421 776.93834842 2.00616265 45.999991229829 45.999991229829 91.999982459658 -49.234714790092 -4.185204821045 -53.419919611136 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7711 -681.6322 -681.5960 -531.0899 -530.6681 -530.5991 -530.5404 -530.4684 -530.2189 -192.2503 -35.7248 -34.4254 -34.3647 -31.4357 -30.7761 -30.6074 -30.4207 -30.2140 -29.9077 -17.6919 -17.2920 -16.3419 -16.2910 -16.2050 -16.1666 -16.0153 -15.9864 -15.3031 -15.0491 -13.6289 -13.1309 -13.0962 -13.0255 -12.6628 -12.4369 -12.3908 -12.2016 -12.0401 -11.8199 -11.5598 -11.2785 -10.5639 -10.4233 -10.3341 -10.2700 -10.1229 3.1347 3.5022 4.4628 4.8054 5.1569 5.9033 6.1756 7.1309 7.2253 7.7131 8.2885 8.5765 8.8072 9.4203 10.3607 10.4611 11.4675 12.9381 14.1103 14.9988 22.1148 22.2171 22.6557 23.0187 23.4473 24.1195 24.5341 25.0302 25.2813 25.5732 25.7596 26.5718 26.8193 27.3522 27.8613 28.1189 28.3933 28.8046 29.3989 29.8940 30.4916 30.7775 31.3061 31.6362 31.9436 32.0873 32.2228 32.4212 32.5894 32.7526 33.1761 33.4007 33.6253 33.9025 34.0026 34.6692 35.0261 35.6925 35.8882 36.2461 36.7724 36.9410 37.5666 37.9838 40.4462 40.7993 42.2989 45.0747 45.7785 46.0099 47.1127 47.5508 47.7526 47.9082 47.9713 48.0931 48.1341 48.2410 48.2882 48.3780 48.5462 48.6687 48.7503 48.8414 49.0378 49.1442 49.3237 49.8508 50.1284 51.3786 51.7616 52.7400 52.8442 53.4534 54.0525 55.7645 56.7215 60.4537 64.9201 66.5387 66.9816 67.0862 68.5582 68.6357 69.0096 69.6768 70.2574 72.4868 73.1668 74.5737 74.7533 75.8873 76.8358 80.6443 82.5792 87.8190 88.7657 89.1911 270.1884 687.3734 688.5233 692.1705 694.3357 696.1326 698.7760 890.4883 891.2485 899.1419 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.697674 -0.401544 -0.393316 -0.398899 -0.819028 0.531274 0.525713 0.476193 0.464457 0.471834 -0.900677 0.478134 -0.909297 0.479984 0.475718 0.474087 -0.909462 0.465785 -0.864758 0.474644 -0.887385 0.468869 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3023 9.4015 9.3933 9.3989 8.8190 0.4687 0.4743 0.5238 0.5355 0.5282 8.9007 0.5219 8.9093 0.5200 0.5243 0.5259 8.9095 0.5342 8.8648 0.5254 8.8874 0.5311 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6977 -0.4015 -0.3933 -0.3989 -0.8190 0.5313 0.5257 0.4762 0.4645 0.4718 -0.9007 0.4781 -0.9093 0.4800 0.4757 0.4741 -0.9095 0.4658 -0.8648 0.4746 -0.8874 0.4689 3.6774 1.0056 1.0056 1.0032 1.8141 0.7359 0.7441 0.7589 0.7682 0.7873 1.6736 0.7956 1.6613 0.7973 0.7590 0.7605 1.6428 0.8084 1.6969 0.7612 1.6664 0.7651 3.6774 1.0056 1.0056 1.0032 1.8141 0.7359 0.7441 0.7589 0.7682 0.7873 1.6736 0.7956 1.6613 0.7973 0.7590 0.7605 1.6428 0.8084 1.6969 0.7612 1.6664 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9032 0.9666 0.9593 0.7649 0.4884 0.5051 0.2426 0.2342 0.7566 0.7696 0.7145 0.6370 0.7584 0.1571 0.6096 0.7589 0.1863 0.6554 0.1533 0.7571 0.7660 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007746667 -781.663678581564 0.01524 0.92862 0.94387 -9.95613 9.69013 -0.26601 -6.21434 5.21317 -1.00117 1.40142 3.56213