Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.02,1.1786,-3.0326;-.7515,1.0693,-3.5898;.2551,.2881,-2.7025;-1.5357,1.398,.041;-1.8314,-.9218,-.0166;1.5848,-1.447,.7442;1.5321,1.5454,1.0972;.8507,1.1612,1.7172;-.4621,2.3779,-.639;.3395,2.2137,-.1134;2.0946,2.1108,1.6263;-.2551,2.0618,-1.5402;-1.4769,-1.7992,-.2445;-.8661,-1.6509,-.9869;-2.1488,.7624,.5144;-2.9874,1.2147,.6033;2.0832,-.946,.076;2.0202,-.0141,.3527;.5782,-1.2824,-2.0262;1.1982,-1.1219,-1.2555;1.0172,-1.9237,-2.5857;.2234,-2.1812,1.7175;-.4626,-2.1161,.9954;.1301,-3.0504,2.1065;-.3249,.3916,2.5494;-1.0867,.5298,1.9572;-.0987,-.5489,2.4537; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 624.8338528612 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 2.902e-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 0.035 sec Total time needed 0.044 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.02,1.1786,-3.0326;-.7515,1.0693,-3.5898;.2551,.2881,-2.7025;-1.5357,1.398,.041;-1.8314,-.9218,-.0166;1.5848,-1.447,.7442;1.5321,1.5454,1.0972;.8507,1.1612,1.7172;-.4621,2.3779,-.639;.3395,2.2137,-.1134;2.0946,2.1108,1.6263;-.2551,2.0618,-1.5402;-1.4769,-1.7992,-.2445;-.8661,-1.6509,-.9869;-2.1488,.7624,.5144;-2.9874,1.2147,.6033;2.0832,-.946,.076;2.0202,-.0141,.3527;.5782,-1.2824,-2.0262;1.1982,-1.1219,-1.2555;1.0172,-1.9237,-2.5857;.2234,-2.1812,1.7175;-.4626,-2.1161,.9954;.1301,-3.0504,2.1065;-.3249,.3916,2.5494;-1.0867,.5298,1.9572;-.0987,-.5489,2.4537; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1920 GEPOL Volume 1022.5767 GEPOL Surface-area 790.7095 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59835496 624.83385286 -1311.43220782 -2192.21282312 880.78061530 -0.05716217 -1368.98849531 682.39014035 2.00616687 45.000045782866 45.000045782866 90.000091565732 -45.120470119435 -4.032648114146 -49.153118233581 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2029 -530.1617 -530.1121 -530.1115 -529.9530 -529.9321 -529.8938 -529.8749 -529.8181 -30.6215 -30.3332 -30.2242 -30.1898 -29.9047 -29.8043 -29.7347 -29.5028 -29.3408 -16.3928 -16.2470 -16.1793 -16.1440 -15.9930 -15.7800 -15.7698 -15.7211 -15.6707 -13.6674 -13.1989 -12.7418 -12.5173 -12.3536 -11.8830 -11.7639 -11.7218 -11.0596 -10.1588 -10.0864 -10.0757 -10.0459 -9.9593 -9.8614 -9.8568 -9.8074 -9.7534 2.9857 4.2102 4.4472 4.5544 5.1014 6.5626 6.6889 6.7395 6.8051 8.5999 8.8822 9.0331 9.3204 9.4916 9.8046 9.9295 10.1535 10.3940 22.1664 22.4309 22.7799 23.1143 23.3772 24.0350 24.0740 24.4137 24.5966 24.8251 25.1494 25.4156 25.5533 25.7850 26.5965 26.7650 27.1362 27.4676 27.7375 28.2419 28.3775 29.1214 29.6098 30.0292 30.3483 30.6699 31.2526 31.4923 31.5945 32.3546 32.4321 32.6635 33.1845 33.4759 33.6632 34.2470 34.5061 34.8192 35.4869 35.8078 37.6253 38.2402 38.3642 38.9552 39.8027 46.3024 47.2285 48.0519 48.1279 48.3327 48.3998 48.4269 48.4825 48.5497 48.5652 48.5928 48.6894 48.7248 48.7759 48.8227 48.8709 48.9233 48.9682 49.0747 49.1721 49.2063 49.3187 49.4235 50.2605 50.3749 51.5766 52.4879 53.0378 53.1917 53.4335 53.6350 54.3386 54.4502 54.9442 55.3505 55.4415 68.6744 69.2422 69.5713 70.0179 70.2103 70.4720 70.7590 70.9602 71.1366 74.5842 75.1618 75.2252 75.3102 75.5171 75.8167 75.9751 76.6530 76.9852 686.7148 688.9153 692.5849 693.4262 693.9865 695.6501 695.8755 696.8791 697.1352 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.919978 0.458507 0.463820 0.470271 0.460233 0.456176 -0.907457 0.469480 -0.948252 0.455575 0.466539 0.458406 -0.943462 0.456496 -0.910745 0.465354 -0.940545 0.460508 -0.907557 0.474810 0.467144 -0.912231 0.467852 0.466072 -0.940682 0.456191 0.457478 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9200 0.5415 0.5362 0.5297 0.5398 0.5438 8.9075 0.5305 8.9483 0.5444 0.5335 0.5416 8.9435 0.5435 8.9107 0.5346 8.9405 0.5395 8.9076 0.5252 0.5329 8.9122 0.5321 0.5339 8.9407 0.5438 0.5425 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9200 0.4585 0.4638 0.4703 0.4602 0.4562 -0.9075 0.4695 -0.9483 0.4556 0.4665 0.4584 -0.9435 0.4565 -0.9107 0.4654 -0.9405 0.4605 -0.9076 0.4748 0.4671 -0.9122 0.4679 0.4661 -0.9407 0.4562 0.4575 1.6170 0.7746 0.8100 0.8050 0.8120 0.8153 1.6752 0.8041 1.5986 0.8147 0.7680 0.8181 1.6044 0.8151 1.6705 0.7685 1.6095 0.8127 1.6795 0.7988 0.7668 1.6657 0.8063 0.7689 1.6077 0.8159 0.8146 1.6170 0.7746 0.8100 0.8050 0.8120 0.8153 1.6752 0.8041 1.5986 0.8147 0.7680 0.8181 1.6044 0.8151 1.6705 0.7685 1.6095 0.8127 1.6795 0.7988 0.7668 1.6657 0.8063 0.7689 1.6077 0.8159 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7748 0.6626 0.1515 0.1443 0.1978 0.6026 0.6814 0.1288 0.6871 0.1249 0.6093 0.1285 0.7646 0.1333 0.1897 0.6858 0.6668 0.6857 0.1887 0.1283 0.7655 0.1339 0.6788 0.1935 0.6010 0.7642 0.6118 0.7646 0.1262 0.6806 0.6869 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011065682 -686.522164707261 -0.36082 0.04276 -0.31805 -0.70050 -0.08063 -0.78113 -0.18112 -0.04320 -0.22432 0.87272 2.21827 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0522,1.187,-3.0576;-.7551,1.0972,-3.5738;.2551,.2848,-2.7309;-1.5493,1.4087,.0303;-1.8273,-.9164,-.0343;1.5955,-1.4728,.7126;1.5218,1.5535,1.0915;.8685,1.1477,1.7283;-.4709,2.4051,-.6537;.3173,2.2221,-.1074;2.1014,2.112,1.6178;-.2741,2.0183,-1.5364;-1.5072,-1.8142,-.2519;-.8602,-1.6867,-.973;-2.1429,.7683,.5193;-2.9952,1.2047,.6075;2.1259,-.9507,.0798;2.0294,-.0255,.3817;.5819,-1.2614,-2.0151;1.2181,-1.1374,-1.2522;.9895,-1.9167,-2.5911;.2219,-2.1753,1.7146;-.4638,-2.125,.992;.1378,-3.0465,2.1128;-.334,.4007,2.5825;-1.0804,.5604,1.9709;-.1168,-.5422,2.4546; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 621.7847691095 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 2.963e-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 0.014 sec Total time needed 0.024 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0522,1.187,-3.0576;-.7551,1.0972,-3.5738;.2551,.2848,-2.7309;-1.5493,1.4087,.0303;-1.8273,-.9164,-.0343;1.5955,-1.4728,.7126;1.5218,1.5535,1.0915;.8685,1.1477,1.7283;-.4709,2.4051,-.6537;.3173,2.2221,-.1074;2.1014,2.112,1.6178;-.2741,2.0183,-1.5364;-1.5072,-1.8142,-.2519;-.8602,-1.6867,-.973;-2.1429,.7683,.5193;-2.9952,1.2047,.6075;2.1259,-.9507,.0798;2.0294,-.0255,.3817;.5819,-1.2614,-2.0151;1.2181,-1.1374,-1.2522;.9895,-1.9167,-2.5911;.2219,-2.1753,1.7146;-.4638,-2.125,.992;.1378,-3.0465,2.1128;-.334,.4007,2.5825;-1.0804,.5604,1.9709;-.1168,-.5422,2.4546; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1922 GEPOL Volume 1027.8164 GEPOL Surface-area 797.0658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59986668 621.78476911 -1308.38463579 -2186.03003879 877.64540300 -0.06025265 -1368.86138201 682.26151533 2.00635878 45.000024202024 45.000024202024 90.000048404048 -45.101822559299 -4.030029533896 -49.131852093195 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2499 -530.2142 -530.1583 -530.1451 -529.9918 -529.9627 -529.9092 -529.8927 -529.8344 -30.5820 -30.3093 -30.1961 -30.1654 -29.8919 -29.7688 -29.7072 -29.4785 -29.3227 -16.3215 -16.1468 -16.1272 -16.0848 -15.9152 -15.7419 -15.7205 -15.6582 -15.6164 -13.6110 -13.1789 -12.7302 -12.5277 -12.3824 -11.9177 -11.8171 -11.7421 -11.1224 -10.1529 -10.0927 -10.0883 -10.0602 -9.9236 -9.8759 -9.8504 -9.8097 -9.7772 2.9205 4.1590 4.3762 4.4978 5.0495 6.5033 6.6433 6.6780 6.7271 8.5356 8.8025 8.9253 9.1504 9.3890 9.7110 9.8379 10.0515 10.3084 22.1395 22.5742 22.7976 23.0899 23.4461 24.0603 24.0878 24.5053 24.5934 24.8665 25.1462 25.4181 25.6320 25.7546 26.6019 26.8320 27.1892 27.4165 27.7451 28.2534 28.3337 29.0558 29.5132 29.9632 30.3028 30.6525 31.2228 31.3089 31.5326 32.3382 32.3489 32.5494 33.0665 33.2975 33.5323 34.1040 34.4016 34.6298 35.3219 35.6987 37.7243 38.3933 38.4403 39.1948 40.1181 46.2980 47.2149 48.0570 48.1602 48.3360 48.3759 48.4455 48.4703 48.5272 48.5800 48.6212 48.6719 48.6879 48.7567 48.8237 48.8574 48.9192 48.9494 49.0813 49.1484 49.2002 49.3220 49.4043 50.1880 50.2749 51.4876 52.5333 53.0228 53.1659 53.3453 53.5042 54.2901 54.4348 54.9860 55.3902 55.5246 68.5192 69.1062 69.4327 69.8099 69.9969 70.2451 70.6087 70.7334 70.9004 74.3700 74.7838 74.9174 75.1315 75.2054 75.4874 75.5839 76.4320 76.4667 686.6121 688.8572 692.5033 693.3511 693.9726 695.6823 695.7604 696.7601 697.0221 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.917850 0.458037 0.464172 0.469491 0.458244 0.455098 -0.904686 0.468159 -0.948653 0.454734 0.467454 0.455548 -0.942728 0.455244 -0.908662 0.465888 -0.939301 0.458684 -0.904780 0.473552 0.467678 -0.909532 0.466642 0.466870 -0.940219 0.454951 0.455967 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9178 0.5420 0.5358 0.5305 0.5418 0.5449 8.9047 0.5318 8.9487 0.5453 0.5325 0.5445 8.9427 0.5448 8.9087 0.5341 8.9393 0.5413 8.9048 0.5264 0.5323 8.9095 0.5334 0.5331 8.9402 0.5450 0.5440 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9178 0.4580 0.4642 0.4695 0.4582 0.4551 -0.9047 0.4682 -0.9487 0.4547 0.4675 0.4555 -0.9427 0.4552 -0.9087 0.4659 -0.9393 0.4587 -0.9048 0.4736 0.4677 -0.9095 0.4666 0.4669 -0.9402 0.4550 0.4560 1.6215 0.7747 0.8089 0.8058 0.8134 0.8155 1.6790 0.8055 1.5974 0.8156 0.7671 0.8206 1.6048 0.8157 1.6729 0.7682 1.6106 0.8141 1.6834 0.8005 0.7661 1.6691 0.8076 0.7681 1.6082 0.8167 0.8154 1.6215 0.7747 0.8089 0.8058 0.8134 0.8155 1.6790 0.8055 1.5974 0.8156 0.7671 0.8206 1.6048 0.8157 1.6729 0.7682 1.6106 0.8141 1.6834 0.8005 0.7661 1.6691 0.8076 0.7681 1.6082 0.8167 0.8154 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7757 0.6621 0.1553 0.1448 0.1969 0.6050 0.6832 0.1288 0.6884 0.1247 0.6127 0.1287 0.7640 0.1337 0.1879 0.6865 0.6657 0.6868 0.1868 0.1282 0.7651 0.1337 0.6802 0.1924 0.6042 0.7639 0.6155 0.7641 0.1263 0.6822 0.6883 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010983725 -686.524218794947 -0.42207 0.05497 -0.36709 -0.86473 -0.08379 -0.94853 -0.17444 -0.04519 -0.21963 1.04053 2.64481 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.084,1.1989,-3.079;-.7618,1.1177,-3.5431;.2695,.2909,-2.7509;-1.5641,1.4248,.0295;-1.8349,-.9272,-.0428;1.6237,-1.4988,.6974;1.513,1.5404,1.0797;.8464,1.1749,1.7216;-.476,2.4263,-.6778;.2974,2.2323,-.1093;2.1078,2.0948,1.598;-.2755,1.9934,-1.5425;-1.5361,-1.8327,-.2685;-.865,-1.6989,-.9687;-2.1329,.7674,.5219;-3.0011,1.1782,.612;2.1756,-.9714,.0851;2.0562,-.0508,.4002;.5797,-1.241,-2.003;1.2305,-1.1277,-1.2536;.9614,-1.9112,-2.5842;.2249,-2.1668,1.7033;-.4807,-2.1261,1.0028;.1506,-3.035,2.1155;-.3444,.4058,2.6196;-1.08,.5772,1.9948;-.1288,-.5357,2.4607; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 619.1313641602 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 3.051e-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 0.009 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.084,1.1989,-3.079;-.7618,1.1177,-3.5431;.2695,.2909,-2.7509;-1.5641,1.4248,.0295;-1.8349,-.9272,-.0428;1.6237,-1.4988,.6974;1.513,1.5404,1.0797;.8464,1.1749,1.7216;-.476,2.4263,-.6778;.2974,2.2323,-.1093;2.1078,2.0948,1.598;-.2755,1.9934,-1.5425;-1.5361,-1.8327,-.2685;-.865,-1.6989,-.9687;-2.1329,.7674,.5219;-3.0011,1.1782,.612;2.1756,-.9714,.0851;2.0562,-.0508,.4002;.5797,-1.241,-2.003;1.2305,-1.1277,-1.2536;.9614,-1.9112,-2.5842;.2249,-2.1668,1.7033;-.4807,-2.1261,1.0028;.1506,-3.035,2.1155;-.3444,.4058,2.6196;-1.08,.5772,1.9948;-.1288,-.5357,2.4607; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1930 GEPOL Volume 1033.3726 GEPOL Surface-area 803.9639 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59992844 619.13136416 -1305.73129260 -2180.65495628 874.92366369 -0.06259457 -1368.78178380 682.18185536 2.00647639 45.000020494925 45.000020494925 90.000040989851 -45.089470582984 -4.027748667566 -49.117219250550 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2983 -530.2557 -530.1999 -530.1778 -530.0282 -529.9620 -529.9149 -529.8894 -529.8400 -30.5581 -30.3033 -30.1843 -30.1575 -29.8852 -29.7477 -29.6953 -29.4647 -29.3211 -16.2526 -16.1209 -16.0858 -16.0143 -15.8288 -15.7079 -15.6660 -15.6022 -15.5659 -13.5737 -13.1545 -12.7551 -12.5444 -12.4111 -11.9307 -11.8684 -11.7754 -11.1753 -10.1618 -10.1098 -10.0978 -10.0743 -9.9078 -9.8816 -9.8467 -9.8006 -9.7772 2.8694 4.1158 4.3250 4.4598 5.0077 6.4704 6.5976 6.6245 6.6610 8.4438 8.7083 8.8217 9.0099 9.2967 9.6208 9.7372 9.9279 10.2083 22.1411 22.5996 22.8122 23.0762 23.4577 24.0130 24.1325 24.5098 24.6046 24.9180 25.1813 25.4358 25.6826 25.7580 26.6417 26.9024 27.2558 27.4344 27.7649 28.2865 28.3355 28.9793 29.4361 29.9534 30.2487 30.6699 31.1311 31.2013 31.4430 32.2126 32.2298 32.4705 33.0060 33.1115 33.4730 33.9850 34.2976 34.4542 35.1757 35.6021 37.7901 38.4342 38.4795 39.2504 40.3318 46.2705 47.2105 48.0679 48.1625 48.3170 48.3302 48.4249 48.4452 48.5056 48.5779 48.6393 48.6513 48.6885 48.7541 48.8320 48.8534 48.9107 48.9462 49.1129 49.1687 49.1994 49.3401 49.4180 50.1054 50.2089 51.3733 52.5178 52.9786 53.1321 53.2805 53.4487 54.2465 54.4714 54.9884 55.3856 55.5444 68.2835 68.8897 69.2549 69.6158 69.7837 69.9803 70.4154 70.5746 70.7002 74.2471 74.4418 74.6949 74.8055 74.9545 75.0883 75.2323 75.9757 76.0779 686.5190 688.7732 692.3807 693.1942 693.8951 695.6079 695.6204 696.5817 696.8483 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.915827 0.457477 0.464418 0.468330 0.456371 0.454000 -0.901630 0.466569 -0.948146 0.453457 0.467992 0.453261 -0.942206 0.453896 -0.906410 0.466115 -0.938256 0.456977 -0.901895 0.471937 0.468596 -0.906248 0.465082 0.467417 -0.939303 0.453915 0.454108 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9158 0.5425 0.5356 0.5317 0.5436 0.5460 8.9016 0.5334 8.9481 0.5465 0.5320 0.5467 8.9422 0.5461 8.9064 0.5339 8.9383 0.5430 8.9019 0.5281 0.5314 8.9062 0.5349 0.5326 8.9393 0.5461 0.5459 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9158 0.4575 0.4644 0.4683 0.4564 0.4540 -0.9016 0.4666 -0.9481 0.4535 0.4680 0.4533 -0.9422 0.4539 -0.9064 0.4661 -0.9383 0.4570 -0.9019 0.4719 0.4686 -0.9062 0.4651 0.4674 -0.9393 0.4539 0.4541 1.6254 0.7749 0.8079 0.8070 0.8145 0.8159 1.6824 0.8076 1.5967 0.8162 0.7665 0.8225 1.6048 0.8166 1.6752 0.7679 1.6120 0.8150 1.6872 0.8029 0.7652 1.6727 0.8095 0.7675 1.6087 0.8167 0.8166 1.6254 0.7749 0.8079 0.8070 0.8145 0.8159 1.6824 0.8076 1.5967 0.8162 0.7665 0.8225 1.6048 0.8166 1.6752 0.7679 1.6120 0.8150 1.6872 0.8029 0.7652 1.6727 0.8095 0.7675 1.6087 0.8167 0.8166 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7765 0.6623 0.1576 0.1442 0.1938 0.6099 0.6860 0.1278 0.6909 0.1234 0.6189 0.1271 0.7639 0.1327 0.1842 0.6890 0.6654 0.6887 0.1832 0.1276 0.7651 0.1318 0.6829 0.1900 0.6093 0.7632 0.6214 0.7639 0.1253 0.6849 0.6910 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010904445 -686.524842982131 -0.51966 0.06978 -0.44987 -0.89961 -0.09275 -0.99236 -0.10384 -0.05057 -0.15441 1.10046 2.79714 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0915,1.211,-3.0771;-.7511,1.1199,-3.5353;.2863,.3046,-2.7505;-1.5722,1.4162,.0227;-1.8493,-.9399,-.0436;1.6443,-1.5081,.7014;1.5046,1.5329,1.0653;.863,1.1568,1.7238;-.483,2.4345,-.6888;.2892,2.2387,-.1219;2.1097,2.0848,1.5745;-.2811,2.011,-1.5522;-1.5508,-1.8419,-.2784;-.8773,-1.6946,-.9718;-2.1317,.7623,.5257;-3.0031,1.1656,.6116;2.2014,-.9867,.0914;2.076,-.0669,.404;.5754,-1.2293,-1.9959;1.2342,-1.1248,-1.255;.9412,-1.9061,-2.5788;.2239,-2.1545,1.7035;-.471,-2.1338,.9952;.1576,-3.0203,2.1218;-.3566,.4135,2.6385;-1.0896,.5817,2.0113;-.1425,-.5269,2.4777; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.1510370424 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 3.105e-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 0.015 sec Total time needed 0.025 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0915,1.211,-3.0771;-.7511,1.1199,-3.5353;.2863,.3046,-2.7505;-1.5722,1.4162,.0227;-1.8493,-.9399,-.0436;1.6443,-1.5081,.7014;1.5046,1.5329,1.0653;.863,1.1568,1.7238;-.483,2.4345,-.6888;.2892,2.2387,-.1219;2.1097,2.0848,1.5745;-.2811,2.011,-1.5522;-1.5508,-1.8419,-.2784;-.8773,-1.6946,-.9718;-2.1317,.7623,.5257;-3.0031,1.1656,.6116;2.2014,-.9867,.0914;2.076,-.0669,.404;.5754,-1.2293,-1.9959;1.2342,-1.1248,-1.255;.9412,-1.9061,-2.5788;.2239,-2.1545,1.7035;-.471,-2.1338,.9952;.1576,-3.0203,2.1218;-.3566,.4135,2.6385;-1.0896,.5817,2.0113;-.1425,-.5269,2.4777; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1941 GEPOL Volume 1034.8511 GEPOL Surface-area 806.5303 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59987620 618.15103704 -1304.75091325 -2178.67647031 873.92555706 -0.06290347 -1368.80951945 682.20964324 2.00643531 45.000022691571 45.000022691571 90.000045383142 -45.092827888557 -4.027183688098 -49.120011576655 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3181 -530.2735 -530.2103 -530.1819 -530.0064 -529.9570 -529.9022 -529.8756 -529.7995 -30.5625 -30.3156 -30.2015 -30.1694 -29.9126 -29.7601 -29.7080 -29.4871 -29.3445 -16.2221 -16.1214 -16.0767 -16.0051 -15.8354 -15.7047 -15.6701 -15.6085 -15.5699 -13.5553 -13.1631 -12.7646 -12.5667 -12.4243 -11.9497 -11.8783 -11.7863 -11.1931 -10.1767 -10.1101 -10.1058 -10.0835 -9.9088 -9.8851 -9.8481 -9.8050 -9.7716 2.8656 4.1228 4.3250 4.4549 5.0339 6.4711 6.5798 6.6104 6.6861 8.4256 8.6732 8.7859 8.9901 9.2518 9.5742 9.7236 9.8751 10.1867 22.1504 22.5576 22.8074 23.0964 23.4604 24.0090 24.1294 24.5082 24.6019 24.9602 25.2336 25.4737 25.6933 25.8057 26.6996 26.9504 27.2572 27.4932 27.7807 28.3145 28.3560 28.9601 29.3943 29.9886 30.2816 30.6615 31.0606 31.1778 31.4270 32.1370 32.2293 32.4250 32.9714 33.0936 33.4211 33.9004 34.2635 34.3907 35.1266 35.5986 37.7590 38.4562 38.4888 39.2248 40.4058 46.2545 47.2286 48.0681 48.1508 48.2894 48.2956 48.4095 48.4247 48.4874 48.5595 48.6178 48.6520 48.6767 48.7341 48.8094 48.8448 48.8982 48.9386 49.1035 49.1591 49.1970 49.3467 49.4159 50.0689 50.1871 51.3215 52.5330 52.9629 53.1728 53.3323 53.4155 54.2076 54.5214 54.9856 55.3656 55.5709 68.2220 68.8886 69.2055 69.5493 69.7375 69.9120 70.3096 70.5934 70.6886 74.1640 74.4409 74.5542 74.6474 74.8486 75.0566 75.3774 75.7902 75.8784 686.5071 688.7550 692.3003 693.0986 693.8392 695.5119 695.5693 696.4778 696.7716 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.915353 0.457355 0.464208 0.467535 0.455513 0.453451 -0.899768 0.465251 -0.948583 0.452899 0.467995 0.453307 -0.942125 0.453445 -0.905053 0.466165 -0.937233 0.456107 -0.900123 0.471042 0.469037 -0.904296 0.464018 0.467374 -0.938970 0.453226 0.453576 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9154 0.5426 0.5358 0.5325 0.5445 0.5465 8.8998 0.5347 8.9486 0.5471 0.5320 0.5467 8.9421 0.5466 8.9051 0.5338 8.9372 0.5439 8.9001 0.5290 0.5310 8.9043 0.5360 0.5326 8.9390 0.5468 0.5464 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9154 0.4574 0.4642 0.4675 0.4555 0.4535 -0.8998 0.4653 -0.9486 0.4529 0.4680 0.4533 -0.9421 0.4534 -0.9051 0.4662 -0.9372 0.4561 -0.9001 0.4710 0.4690 -0.9043 0.4640 0.4674 -0.9390 0.4532 0.4536 1.6263 0.7748 0.8081 0.8082 0.8152 0.8162 1.6841 0.8092 1.5956 0.8167 0.7663 0.8230 1.6041 0.8167 1.6766 0.7677 1.6127 0.8153 1.6895 0.8043 0.7647 1.6746 0.8109 0.7674 1.6085 0.8172 0.8166 1.6263 0.7748 0.8081 0.8082 0.8152 0.8162 1.6841 0.8092 1.5956 0.8167 0.7663 0.8230 1.6041 0.8167 1.6766 0.7677 1.6127 0.8153 1.6895 0.8043 0.7647 1.6746 0.8109 0.7674 1.6085 0.8172 0.8166 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7765 0.6634 0.1576 0.1436 0.1912 0.6137 0.6881 0.1268 0.6930 0.1222 0.6238 0.1258 0.7642 0.1311 0.1812 0.6909 0.6661 0.6900 0.1802 0.1268 0.7652 0.1306 0.6853 0.1872 0.6136 0.7629 0.6260 0.7642 0.1240 0.6870 0.6929 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010859526 -686.525244762340 -0.48671 0.07335 -0.41336 -0.93691 -0.09844 -1.03535 -0.11098 -0.05768 -0.16866 1.12750 2.86588 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0994,1.2231,-3.0792;-.7467,1.1228,-3.5247;.3023,.3222,-2.7441;-1.579,1.4069,.0234;-1.864,-.9516,-.0515;1.6645,-1.516,.7093;1.5044,1.5179,1.051;.8595,1.1568,1.7097;-.4881,2.4417,-.6968;.283,2.2459,-.1324;2.1088,2.0715,1.5555;-.2812,2.0304,-1.5616;-1.5591,-1.849,-.2872;-.8869,-1.6944,-.9779;-2.1345,.7558,.5285;-3.0063,1.1542,.6103;2.2243,-1.004,.0971;2.0984,-.0834,.3997;.5732,-1.2195,-1.9916;1.2359,-1.1295,-1.256;.9263,-1.8984,-2.5764;.2283,-2.1463,1.7055;-.4693,-2.1271,1.0042;.1608,-3.0088,2.1263;-.3664,.418,2.6536;-1.0993,.5803,2.0276;-.1491,-.52,2.496; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2132298465 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 3.147e-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 0.015 sec Total time needed 0.025 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.0994,1.2231,-3.0792;-.7467,1.1228,-3.5247;.3023,.3222,-2.7441;-1.579,1.4069,.0234;-1.864,-.9516,-.0515;1.6645,-1.516,.7093;1.5044,1.5179,1.051;.8595,1.1568,1.7097;-.4881,2.4417,-.6968;.283,2.2459,-.1324;2.1088,2.0715,1.5555;-.2812,2.0304,-1.5616;-1.5591,-1.849,-.2872;-.8869,-1.6944,-.9779;-2.1345,.7558,.5285;-3.0063,1.1542,.6103;2.2243,-1.004,.0971;2.0984,-.0834,.3997;.5732,-1.2195,-1.9916;1.2359,-1.1295,-1.256;.9263,-1.8984,-2.5764;.2283,-2.1463,1.7055;-.4693,-2.1271,1.0042;.1608,-3.0088,2.1263;-.3664,.418,2.6536;-1.0993,.5803,2.0276;-.1491,-.52,2.496; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1954 GEPOL Volume 1036.2358 GEPOL Surface-area 808.8088 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59954144 617.21322985 -1303.81277129 -2176.75974951 872.94697823 -0.06301688 -1368.85466761 682.25512617 2.00636773 45.000032645351 45.000032645351 90.000065290702 -45.098751018976 -4.026724035953 -49.125475054929 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3265 -530.2713 -530.2123 -530.1824 -530.0081 -529.9334 -529.8860 -529.8537 -529.7805 -30.5753 -30.3374 -30.2228 -30.1910 -29.9413 -29.7776 -29.7253 -29.5127 -29.3759 -16.2209 -16.1366 -16.0856 -16.0152 -15.8482 -15.7155 -15.6778 -15.6227 -15.5845 -13.5353 -13.1626 -12.7784 -12.5757 -12.4307 -11.9531 -11.8960 -11.7997 -11.2094 -10.1910 -10.1158 -10.1151 -10.0918 -9.9141 -9.8856 -9.8511 -9.8072 -9.7722 2.8668 4.1297 4.3333 4.4630 5.0519 6.4875 6.5721 6.5997 6.6892 8.4089 8.6543 8.7656 8.9844 9.2192 9.5413 9.7054 9.8260 10.1725 22.1729 22.5249 22.8154 23.1319 23.4659 24.0053 24.1457 24.4961 24.6150 25.0032 25.2921 25.5104 25.7114 25.8585 26.7426 26.9793 27.2601 27.5597 27.8056 28.3482 28.3685 28.9448 29.3808 30.0240 30.2880 30.6464 31.0120 31.1317 31.4024 32.0567 32.2095 32.3725 32.9946 33.0965 33.3960 33.8433 34.2034 34.3202 35.1335 35.5836 37.7657 38.4427 38.4942 39.1811 40.4437 46.2393 47.2294 48.0637 48.1364 48.2653 48.2733 48.3836 48.4077 48.4726 48.5410 48.6018 48.6453 48.6618 48.7083 48.7867 48.8330 48.8864 48.9320 49.0977 49.1530 49.1941 49.3605 49.4090 50.0471 50.1784 51.2958 52.5341 52.9421 53.1999 53.4024 53.4245 54.1849 54.5661 54.9998 55.3710 55.5747 68.1633 68.8504 69.1826 69.5281 69.6954 69.8953 70.2531 70.5827 70.6533 74.1878 74.4450 74.4706 74.6162 74.8309 75.0015 75.4624 75.6490 75.7489 686.5050 688.7274 692.2329 693.0186 693.7890 695.4233 695.5139 696.3764 696.6829 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.915171 0.457489 0.464100 0.466706 0.454949 0.453055 -0.898121 0.463912 -0.948471 0.452222 0.467929 0.453179 -0.941950 0.453008 -0.903847 0.466212 -0.936893 0.455702 -0.898533 0.470061 0.469287 -0.902655 0.462954 0.467344 -0.938361 0.452808 0.453083 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9152 0.5425 0.5359 0.5333 0.5451 0.5469 8.8981 0.5361 8.9485 0.5478 0.5321 0.5468 8.9419 0.5470 8.9038 0.5338 8.9369 0.5443 8.8985 0.5299 0.5307 8.9027 0.5370 0.5327 8.9384 0.5472 0.5469 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9152 0.4575 0.4641 0.4667 0.4549 0.4531 -0.8981 0.4639 -0.9485 0.4522 0.4679 0.4532 -0.9419 0.4530 -0.9038 0.4662 -0.9369 0.4557 -0.8985 0.4701 0.4693 -0.9027 0.4630 0.4673 -0.9384 0.4528 0.4531 1.6267 0.7745 0.8083 0.8095 0.8156 0.8165 1.6853 0.8110 1.5949 0.8170 0.7662 0.8234 1.6034 0.8170 1.6775 0.7676 1.6126 0.8154 1.6913 0.8057 0.7643 1.6761 0.8124 0.7673 1.6083 0.8175 0.8168 1.6267 0.7745 0.8083 0.8095 0.8156 0.8165 1.6853 0.8110 1.5949 0.8170 0.7662 0.8234 1.6034 0.8170 1.6775 0.7676 1.6126 0.8154 1.6913 0.8057 0.7643 1.6761 0.8124 0.7673 1.6083 0.8175 0.8168 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7764 0.6645 0.1572 0.1427 0.1878 0.6184 0.6901 0.1255 0.6948 0.1211 0.6290 0.1238 0.7645 0.1295 0.1779 0.6934 0.6672 0.6916 0.1770 0.1258 0.7653 0.1289 0.6875 0.1843 0.6180 0.7629 0.6307 0.7645 0.1223 0.6892 0.6951 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010817861 -686.525441276435 -0.50393 0.07400 -0.42994 -0.92686 -0.10252 -1.02938 -0.10376 -0.06235 -0.16611 1.12785 2.86677 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1057,1.2297,-3.0847;-.7488,1.1286,-3.5168;.3089,.3323,-2.7415;-1.5868,1.4062,.0258;-1.8701,-.9581,-.0515;1.6741,-1.525,.7122;1.5032,1.5097,1.0418;.8629,1.1517,1.7045;-.4924,2.4496,-.7023;.2758,2.2517,-.1358;2.1109,2.0631,1.5417;-.2789,2.0393,-1.5674;-1.5636,-1.8529,-.2934;-.8892,-1.6916,-.9801;-2.1391,.7534,.5291;-3.0136,1.1459,.6068;2.2398,-1.016,.1024;2.1087,-.0936,.3965;.576,-1.2132,-1.9891;1.2421,-1.1338,-1.2578;.9177,-1.8952,-2.5765;.229,-2.1416,1.7098;-.4631,-2.1283,1.0049;.1614,-3.0023,2.1333;-.3736,.4214,2.6639;-1.1038,.5842,2.0356;-.1541,-.5155,2.507; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.2515215809 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 3.184e-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 0.021 sec Total time needed 0.031 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1057,1.2297,-3.0847;-.7488,1.1286,-3.5168;.3089,.3323,-2.7415;-1.5868,1.4062,.0258;-1.8701,-.9581,-.0515;1.6741,-1.525,.7122;1.5032,1.5097,1.0418;.8629,1.1517,1.7045;-.4924,2.4496,-.7023;.2758,2.2517,-.1358;2.1109,2.0631,1.5417;-.2789,2.0393,-1.5674;-1.5636,-1.8529,-.2934;-.8892,-1.6916,-.9801;-2.1391,.7534,.5291;-3.0136,1.1459,.6068;2.2398,-1.016,.1024;2.1087,-.0936,.3965;.576,-1.2132,-1.9891;1.2421,-1.1338,-1.2578;.9177,-1.8952,-2.5765;.229,-2.1416,1.7098;-.4631,-2.1283,1.0049;.1614,-3.0023,2.1333;-.3736,.4214,2.6639;-1.1038,.5842,2.0356;-.1541,-.5155,2.507; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1958 GEPOL Volume 1037.8341 GEPOL Surface-area 810.8927 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59923311 616.25152158 -1302.85075469 -2174.82407862 871.97332394 -0.06350485 -1368.86277855 682.26354544 2.00635486 45.000036619407 45.000036619407 90.000073238813 -45.098964972045 -4.026052654908 -49.125017626953 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3416 -530.2851 -530.2266 -530.1957 -530.0268 -529.9355 -529.8848 -529.8521 -529.7907 -30.5765 -30.3455 -30.2293 -30.1997 -29.9507 -29.7777 -29.7283 -29.5187 -29.3876 -16.2157 -16.1419 -16.0879 -16.0185 -15.8471 -15.7166 -15.6703 -15.6164 -15.5911 -13.5187 -13.1564 -12.7839 -12.5863 -12.4281 -11.9528 -11.9115 -11.8054 -11.2245 -10.2020 -10.1249 -10.1209 -10.0996 -9.9183 -9.8859 -9.8548 -9.8095 -9.7744 2.8553 4.1203 4.3247 4.4565 5.0426 6.4844 6.5547 6.5826 6.6701 8.3838 8.6240 8.7350 8.9602 9.1850 9.5082 9.6744 9.7794 10.1327 22.1937 22.5261 22.8220 23.1515 23.4674 24.0079 24.1581 24.5007 24.6250 25.0245 25.3267 25.5239 25.7234 25.8829 26.7457 26.9855 27.2490 27.5881 27.7986 28.3543 28.3736 28.9245 29.3498 30.0235 30.2651 30.6127 30.9705 31.0803 31.3828 31.9968 32.1629 32.3363 32.9937 33.0914 33.3599 33.7824 34.1410 34.2551 35.1106 35.5634 37.7710 38.4341 38.4991 39.1743 40.4764 46.2118 47.2191 48.0605 48.1365 48.2557 48.2637 48.3707 48.4007 48.4619 48.5358 48.5963 48.6408 48.6540 48.6939 48.7766 48.8290 48.8859 48.9335 49.0938 49.1465 49.2065 49.3739 49.4104 50.0314 50.1708 51.2659 52.5357 52.9158 53.2126 53.4202 53.4509 54.1651 54.5869 54.9947 55.3743 55.5930 68.0909 68.7734 69.1247 69.4665 69.6342 69.8601 70.1703 70.5430 70.6021 74.1364 74.3288 74.4406 74.5091 74.7925 74.9593 75.3478 75.5452 75.6384 686.4743 688.6889 692.1745 692.9359 693.7378 695.3505 695.4541 696.2807 696.6057 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.914970 0.457681 0.464168 0.466198 0.454607 0.452770 -0.897120 0.463171 -0.948488 0.451879 0.468100 0.452658 -0.942087 0.452716 -0.903166 0.466439 -0.936895 0.455484 -0.897682 0.469530 0.469584 -0.901675 0.462374 0.467534 -0.938229 0.452467 0.452952 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9150 0.5423 0.5358 0.5338 0.5454 0.5472 8.8971 0.5368 8.9485 0.5481 0.5319 0.5473 8.9421 0.5473 8.9032 0.5336 8.9369 0.5445 8.8977 0.5305 0.5304 8.9017 0.5376 0.5325 8.9382 0.5475 0.5470 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9150 0.4577 0.4642 0.4662 0.4546 0.4528 -0.8971 0.4632 -0.9485 0.4519 0.4681 0.4527 -0.9421 0.4527 -0.9032 0.4664 -0.9369 0.4555 -0.8977 0.4695 0.4696 -0.9017 0.4624 0.4675 -0.9382 0.4525 0.4530 1.6271 0.7744 0.8083 0.8102 0.8158 0.8166 1.6860 0.8119 1.5944 0.8170 0.7660 0.8237 1.6026 0.8171 1.6780 0.7674 1.6121 0.8153 1.6922 0.8064 0.7640 1.6770 0.8131 0.7671 1.6078 0.8176 0.8168 1.6271 0.7744 0.8083 0.8102 0.8158 0.8166 1.6860 0.8119 1.5944 0.8170 0.7660 0.8237 1.6026 0.8171 1.6780 0.7674 1.6121 0.8153 1.6922 0.8064 0.7640 1.6770 0.8131 0.7671 1.6078 0.8176 0.8168 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7762 0.6651 0.1571 0.1419 0.1856 0.6213 0.6912 0.1247 0.6957 0.1204 0.6322 0.1227 0.7645 0.1286 0.1756 0.6948 0.6678 0.6924 0.1749 0.1253 0.7652 0.1277 0.6884 0.1825 0.6206 0.7627 0.6336 0.7644 0.1214 0.6907 0.6961 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010784394 -686.525491665367 -0.51249 0.07479 -0.43770 -0.93268 -0.10556 -1.03823 -0.09519 -0.06431 -0.15951 1.13796 2.89247 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1051,1.2341,-3.0844;-.7453,1.1353,-3.5204;.3082,.3373,-2.7406;-1.5937,1.4038,.0254;-1.8702,-.9591,-.0519;1.6785,-1.5325,.7148;1.5046,1.504,1.0363;.8636,1.1514,1.7002;-.496,2.4546,-.7013;.2729,2.2513,-.1382;2.1142,2.0583,1.5331;-.2822,2.0499,-1.57;-1.5624,-1.8531,-.2954;-.8856,-1.6909,-.9798;-2.1451,.7527,.5308;-3.0212,1.1429,.6029;2.2462,-1.0243,.1061;2.1141,-.1005,.3951;.58,-1.2104,-1.9891;1.2475,-1.1383,-1.2594;.9149,-1.8934,-2.5794;.2311,-2.1419,1.7139;-.4629,-2.1266,1.0114;.1602,-3.0012,2.1398;-.3763,.4226,2.6679;-1.1059,.5874,2.0398;-.1552,-.5139,2.5111; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.7152642870 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 3.208e-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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1051,1.2341,-3.0844;-.7453,1.1353,-3.5204;.3082,.3373,-2.7406;-1.5937,1.4038,.0254;-1.8702,-.9591,-.0519;1.6785,-1.5325,.7148;1.5046,1.504,1.0363;.8636,1.1514,1.7002;-.496,2.4546,-.7013;.2729,2.2513,-.1382;2.1142,2.0583,1.5331;-.2822,2.0499,-1.57;-1.5624,-1.8531,-.2954;-.8856,-1.6909,-.9798;-2.1451,.7527,.5308;-3.0212,1.1429,.6029;2.2462,-1.0243,.1061;2.1141,-.1005,.3951;.58,-1.2104,-1.9891;1.2475,-1.1383,-1.2594;.9149,-1.8934,-2.5794;.2311,-2.1419,1.7139;-.4629,-2.1266,1.0114;.1602,-3.0012,2.1398;-.3763,.4226,2.6679;-1.1059,.5874,2.0398;-.1552,-.5139,2.5111; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1956 GEPOL Volume 1038.6395 GEPOL Surface-area 812.0459 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59905154 615.71526429 -1302.31431583 -2173.76187907 871.44756324 -0.06359921 -1368.86658862 682.26753708 2.00634870 45.000040029629 45.000040029629 90.000080059257 -45.099159386580 -4.025716535309 -49.124875921889 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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48.3999 48.4576 48.5344 48.5975 48.6384 48.6530 48.6828 48.7736 48.8171 48.8858 48.9353 49.0876 49.1440 49.2122 49.3800 49.4041 50.0349 50.1753 51.2707 52.5323 52.9099 53.2190 53.4282 53.4698 54.1599 54.5901 54.9970 55.3795 55.6002 68.0592 68.7866 69.1072 69.4351 69.5987 69.8436 70.1137 70.5214 70.5677 74.1154 74.2701 74.4196 74.4629 74.7707 74.9304 75.3052 75.4551 75.6011 686.4502 688.6770 692.1392 692.8822 693.7098 695.3103 695.4124 696.2292 696.5599 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.915030 0.457777 0.464219 0.465955 0.454426 0.452677 -0.896860 0.462971 -0.948242 0.451568 0.468303 0.452537 -0.942079 0.452528 -0.903039 0.466637 -0.936922 0.455398 -0.897665 0.469415 0.469773 -0.901501 0.462233 0.467749 -0.938063 0.452369 0.452866 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9150 0.5422 0.5358 0.5340 0.5456 0.5473 8.8969 0.5370 8.9482 0.5484 0.5317 0.5475 8.9421 0.5475 8.9030 0.5334 8.9369 0.5446 8.8977 0.5306 0.5302 8.9015 0.5378 0.5323 8.9381 0.5476 0.5471 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9150 0.4578 0.4642 0.4660 0.4544 0.4527 -0.8969 0.4630 -0.9482 0.4516 0.4683 0.4525 -0.9421 0.4525 -0.9030 0.4666 -0.9369 0.4554 -0.8977 0.4694 0.4698 -0.9015 0.4622 0.4677 -0.9381 0.4524 0.4529 1.6268 0.7742 0.8083 0.8105 0.8159 0.8167 1.6862 0.8121 1.5946 0.8172 0.7658 0.8236 1.6023 0.8173 1.6779 0.7672 1.6118 0.8153 1.6920 0.8066 0.7639 1.6772 0.8133 0.7669 1.6076 0.8177 0.8168 1.6268 0.7742 0.8083 0.8105 0.8159 0.8167 1.6862 0.8121 1.5946 0.8172 0.7658 0.8236 1.6023 0.8173 1.6779 0.7672 1.6118 0.8153 1.6920 0.8066 0.7639 1.6772 0.8133 0.7669 1.6076 0.8177 0.8168 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7761 0.6656 0.1565 0.1414 0.1845 0.6228 0.6916 0.1244 0.6959 0.1202 0.6336 0.1221 0.7643 0.1283 0.1745 0.6955 0.6684 0.6927 0.1740 0.1251 0.7651 0.1269 0.6887 0.1818 0.6216 0.7626 0.6346 0.7643 0.1210 0.6915 0.6965 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010763623 -686.525512392677 -0.51814 0.07404 -0.44410 -0.92844 -0.10653 -1.03497 -0.11261 -0.06483 -0.17743 1.14012 2.89795 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1045,1.2349,-3.0866;-.7498,1.1382,-3.5188;.3069,.3385,-2.7418;-1.597,1.4052,.0254;-1.8668,-.9566,-.0517;1.6773,-1.5355,.7163;1.5062,1.5032,1.0347;.8649,1.1504,1.6985;-.4968,2.454,-.7004;.2726,2.2514,-.1372;2.1158,2.0578,1.5315;-.2818,2.0504,-1.5697;-1.5581,-1.8507,-.2938;-.882,-1.6905,-.9791;-2.149,.7537,.5297;-3.0252,1.1442,.6017;2.2435,-1.0267,.1069;2.1144,-.1028,.397;.5821,-1.211,-1.9908;1.2475,-1.1378,-1.2597;.9188,-1.8927,-2.5809;.2312,-2.1435,1.7174;-.4613,-2.1275,1.013;.1589,-3.0031,2.1433;-.376,.4229,2.665;-1.1065,.5875,2.0382;-.1552,-.5142,2.5104; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.6664890394 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 3.210e-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 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1045,1.2349,-3.0866;-.7498,1.1382,-3.5188;.3069,.3385,-2.7418;-1.597,1.4052,.0254;-1.8668,-.9566,-.0517;1.6773,-1.5355,.7163;1.5062,1.5032,1.0347;.8649,1.1504,1.6985;-.4968,2.454,-.7004;.2726,2.2514,-.1372;2.1158,2.0578,1.5315;-.2818,2.0504,-1.5697;-1.5581,-1.8507,-.2938;-.882,-1.6905,-.9791;-2.149,.7537,.5297;-3.0252,1.1442,.6017;2.2435,-1.0267,.1069;2.1144,-.1028,.397;.5821,-1.211,-1.9908;1.2475,-1.1378,-1.2597;.9188,-1.8927,-2.5809;.2312,-2.1435,1.7174;-.4613,-2.1275,1.013;.1589,-3.0031,2.1433;-.376,.4229,2.665;-1.1065,.5875,2.0382;-.1552,-.5142,2.5104; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1957 GEPOL Volume 1038.5656 GEPOL Surface-area 812.0822 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59905668 615.66648904 -1302.26554572 -2173.67090281 871.40535710 -0.06353930 -1368.85983026 682.26077358 2.00635869 45.000039861533 45.000039861533 90.000079723066 -45.098498649311 -4.025661854423 -49.124160503734 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3470 -530.2958 -530.2375 -530.2062 -530.0226 -529.9263 -529.8859 -529.8486 -529.7911 -30.5732 -30.3465 -30.2276 -30.2001 -29.9537 -29.7725 -29.7244 -29.5176 -29.3888 -16.2167 -16.1464 -16.0959 -16.0243 -15.8637 -15.7208 -15.6719 -15.6077 -15.5971 -13.5055 -13.1465 -12.7793 -12.5826 -12.4166 -11.9458 -11.9129 -11.8011 -11.2247 -10.2069 -10.1287 -10.1226 -10.1037 -9.9198 -9.8824 -9.8576 -9.8088 -9.7719 2.8501 4.1170 4.3170 4.4488 5.0395 6.4766 6.5449 6.5728 6.6566 8.3754 8.6113 8.7211 8.9500 9.1696 9.4911 9.6561 9.7593 10.1026 22.2196 22.5440 22.8447 23.1718 23.4759 24.0131 24.1661 24.5123 24.6347 25.0320 25.3368 25.5226 25.7273 25.8945 26.7390 26.9743 27.2382 27.6003 27.7833 28.3397 28.3653 28.9037 29.3263 30.0185 30.2218 30.5996 30.9544 31.0502 31.3585 31.9774 32.1398 32.3150 32.9976 33.0901 33.3394 33.7512 34.1050 34.2209 35.1057 35.5377 37.7783 38.4187 38.4935 39.1670 40.4649 46.1802 47.2166 48.0618 48.1462 48.2576 48.2747 48.3662 48.4034 48.4589 48.5390 48.6015 48.6421 48.6562 48.6862 48.7759 48.8213 48.8835 48.9355 49.0864 49.1449 49.2081 49.3771 49.4038 50.0430 50.1830 51.2767 52.5385 52.9109 53.2240 53.4364 53.4652 54.1594 54.5871 54.9944 55.3832 55.6023 68.0584 68.7553 69.1002 69.4342 69.5960 69.8542 70.1094 70.5233 70.5642 74.1205 74.2740 74.4255 74.4641 74.7759 74.9354 75.2780 75.4407 75.6015 686.4481 688.6788 692.1433 692.8847 693.7012 695.3109 695.4073 696.2260 696.5554 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.914754 0.457875 0.464018 0.465944 0.454476 0.452710 -0.896753 0.462992 -0.948153 0.451554 0.468273 0.452340 -0.942233 0.452562 -0.902981 0.466617 -0.937082 0.455463 -0.897724 0.469432 0.469678 -0.901509 0.462320 0.467707 -0.938040 0.452332 0.452937 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9148 0.5421 0.5360 0.5341 0.5455 0.5473 8.8968 0.5370 8.9482 0.5484 0.5317 0.5477 8.9422 0.5474 8.9030 0.5334 8.9371 0.5445 8.8977 0.5306 0.5303 8.9015 0.5377 0.5323 8.9380 0.5477 0.5471 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9148 0.4579 0.4640 0.4659 0.4545 0.4527 -0.8968 0.4630 -0.9482 0.4516 0.4683 0.4523 -0.9422 0.4526 -0.9030 0.4666 -0.9371 0.4555 -0.8977 0.4694 0.4697 -0.9015 0.4623 0.4677 -0.9380 0.4523 0.4529 1.6271 0.7742 0.8085 0.8104 0.8159 0.8167 1.6863 0.8121 1.5945 0.8172 0.7659 0.8238 1.6020 0.8173 1.6779 0.7672 1.6115 0.8153 1.6918 0.8066 0.7640 1.6773 0.8131 0.7670 1.6075 0.8177 0.8168 1.6271 0.7742 0.8085 0.8104 0.8159 0.8167 1.6863 0.8121 1.5945 0.8172 0.7659 0.8238 1.6020 0.8173 1.6779 0.7672 1.6115 0.8153 1.6918 0.8066 0.7640 1.6773 0.8131 0.7670 1.6075 0.8177 0.8168 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7760 0.6661 0.1564 0.1411 0.1842 0.6230 0.6914 0.1246 0.6958 0.1203 0.6336 0.1222 0.7643 0.1283 0.1744 0.6955 0.6686 0.6925 0.1740 0.1252 0.7651 0.1266 0.6886 0.1817 0.6216 0.7626 0.6344 0.7643 0.1211 0.6917 0.6963 0 1 0 2 0 11 2 18 3 8 3 14 4 12 4 14 5 16 5 21 6 7 6 9 6 10 6 17 7 24 8 9 8 11 12 13 12 22 13 18 14 15 14 25 16 17 16 19 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010761968 -686.525523512821 -0.51896 0.07355 -0.44541 -0.92396 -0.10530 -1.02926 -0.10676 -0.06421 -0.17097 1.13446 2.88356 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1045,1.2349,-3.0866;-.7498,1.1382,-3.5188;.3069,.3385,-2.7418;-1.597,1.4052,.0254;-1.8668,-.9566,-.0517;1.6773,-1.5355,.7163;1.5062,1.5032,1.0347;.8649,1.1504,1.6985;-.4968,2.454,-.7004;.2726,2.2514,-.1372;2.1158,2.0578,1.5315;-.2818,2.0504,-1.5697;-1.5581,-1.8507,-.2938;-.882,-1.6905,-.9791;-2.149,.7537,.5297;-3.0252,1.1442,.6017;2.2435,-1.0267,.1069;2.1144,-.1028,.397;.5821,-1.211,-1.9908;1.2475,-1.1378,-1.2597;.9188,-1.8927,-2.5809;.2312,-2.1435,1.7174;-.4613,-2.1275,1.013;.1589,-3.0031,2.1433;-.376,.4229,2.665;-1.1065,.5875,2.0382;-.1552,-.5142,2.5104; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.6664890394 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 3.210e-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 0.009 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.1045,1.2349,-3.0866;-.7498,1.1382,-3.5188;.3069,.3385,-2.7418;-1.597,1.4052,.0254;-1.8668,-.9566,-.0517;1.6773,-1.5355,.7163;1.5062,1.5032,1.0347;.8649,1.1504,1.6985;-.4968,2.454,-.7004;.2726,2.2514,-.1372;2.1158,2.0578,1.5315;-.2818,2.0504,-1.5697;-1.5581,-1.8507,-.2938;-.882,-1.6905,-.9791;-2.149,.7537,.5297;-3.0252,1.1442,.6017;2.2435,-1.0267,.1069;2.1144,-.1028,.397;.5821,-1.211,-1.9908;1.2475,-1.1378,-1.2597;.9188,-1.8927,-2.5809;.2312,-2.1435,1.7174;-.4613,-2.1275,1.013;.1589,-3.0031,2.1433;-.376,.4229,2.665;-1.1065,.5875,2.0382;-.1552,-.5142,2.5104; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1957 GEPOL Volume 1038.5656 GEPOL Surface-area 812.0822 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59907118 615.66648904 -1302.26556021 -2173.67166603 871.40610582 -0.06353881 -1368.86068173 682.26161056 2.00635747 45.000039860790 45.000039860790 90.000079721579 -45.098524062970 -4.025662720438 -49.124186783408 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3466 -530.2980 -530.2408 -530.2079 -530.0302 -529.9237 -529.8846 -529.8465 -529.7910 -30.5735 -30.3468 -30.2289 -30.2007 -29.9557 -29.7719 -29.7240 -29.5180 -29.3890 -16.2172 -16.1466 -16.0965 -16.0249 -15.8658 -15.7204 -15.6716 -15.6077 -15.5970 -13.5055 -13.1471 -12.7794 -12.5830 -12.4168 -11.9456 -11.9132 -11.8020 -11.2248 -10.2069 -10.1295 -10.1233 -10.1043 -9.9218 -9.8818 -9.8574 -9.8083 -9.7723 2.8500 4.1165 4.3166 4.4486 5.0387 6.4764 6.5450 6.5729 6.6559 8.3751 8.6113 8.7211 8.9502 9.1695 9.4909 9.6561 9.7593 10.1024 22.2195 22.5440 22.8442 23.1719 23.4758 24.0130 24.1661 24.5121 24.6348 25.0317 25.3368 25.5225 25.7268 25.8939 26.7385 26.9741 27.2381 27.6002 27.7826 28.3394 28.3651 28.9036 29.3263 30.0178 30.2214 30.5993 30.9540 31.0499 31.3582 31.9774 32.1384 32.3147 32.9970 33.0896 33.3392 33.7508 34.1048 34.2201 35.1052 35.5376 37.7785 38.4184 38.4935 39.1670 40.4648 46.1799 47.2160 48.0619 48.1461 48.2571 48.2744 48.3655 48.4031 48.4589 48.5385 48.6016 48.6414 48.6560 48.6859 48.7755 48.8195 48.8840 48.9354 49.0862 49.1450 49.2085 49.3770 49.4033 50.0434 50.1831 51.2763 52.5383 52.9106 53.2237 53.4362 53.4651 54.1591 54.5870 54.9938 55.3824 55.6022 68.0582 68.7540 69.1002 69.4341 69.5957 69.8545 70.1088 70.5230 70.5641 74.1203 74.2733 74.4255 74.4636 74.7762 74.9356 75.2778 75.4404 75.6010 686.4478 688.6764 692.1422 692.8826 693.7004 695.3116 695.4061 696.2265 696.5550 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.914837 0.457902 0.464054 0.465950 0.454467 0.452705 -0.896785 0.462998 -0.948139 0.451552 0.468288 0.452341 -0.942207 0.452554 -0.903004 0.466628 -0.937052 0.455454 -0.897720 0.469429 0.469679 -0.901564 0.462334 0.467722 -0.938015 0.452327 0.452939 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9148 0.5421 0.5359 0.5340 0.5455 0.5473 8.8968 0.5370 8.9481 0.5484 0.5317 0.5477 8.9422 0.5474 8.9030 0.5334 8.9371 0.5445 8.8977 0.5306 0.5303 8.9016 0.5377 0.5323 8.9380 0.5477 0.5471 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9148 0.4579 0.4641 0.4660 0.4545 0.4527 -0.8968 0.4630 -0.9481 0.4516 0.4683 0.4523 -0.9422 0.4526 -0.9030 0.4666 -0.9371 0.4555 -0.8977 0.4694 0.4697 -0.9016 0.4623 0.4677 -0.9380 0.4523 0.4529 1.6270 0.7742 0.8085 0.8104 0.8159 0.8167 1.6863 0.8121 1.5945 0.8172 0.7659 0.8237 1.6020 0.8173 1.6779 0.7672 1.6116 0.8153 1.6918 0.8066 0.7640 1.6772 0.8131 0.7669 1.6075 0.8177 0.8168 1.6270 0.7742 0.8085 0.8104 0.8159 0.8167 1.6863 0.8121 1.5945 0.8172 0.7659 0.8237 1.6020 0.8173 1.6779 0.7672 1.6116 0.8153 1.6918 0.8066 0.7640 1.6772 0.8131 0.7669 1.6075 0.8177 0.8168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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