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:1.7684,.2838,-1.9365;1.8813,-.4162,-1.2705;.9582,.0268,-2.4267;-.9254,-1.4312,1.613;-1.6214,-1.3027,-.3157;-.8588,.3884,-3.6312;1.6944,.6005,1.9359;2.4617,.9491,2.4002;-1.7432,1.5843,.4255;-1.951,.8062,-.1372;1.4751,1.2608,1.2309;-2.4937,2.18,.3437;-2.0594,-.7123,-.9851;-2.9589,-1.0418,-1.0801;-.8267,-2.1108,.915;.1107,-2.0417,.6539;-.5516,-.4337,-3.2385;-1.133,-.5682,-2.4612;1.8427,-1.5286,.2529;2.5664,-2.1285,.4575;1.8997,-.8074,.9187;-.991,.0602,2.6927;-.0395,.253,2.6305;-1.3787,.6438,2.0159;.9569,2.1774,-.11;1.2182,1.5504,-.8203;-.0047,2.059,-.0074; 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 614.4035681390 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 3.202e-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:1.7684,.2838,-1.9365;1.8813,-.4162,-1.2705;.9582,.0268,-2.4267;-.9254,-1.4312,1.613;-1.6214,-1.3027,-.3157;-.8588,.3884,-3.6312;1.6944,.6005,1.9359;2.4617,.9491,2.4002;-1.7432,1.5843,.4255;-1.951,.8062,-.1372;1.4751,1.2608,1.2309;-2.4937,2.18,.3437;-2.0594,-.7123,-.9851;-2.9589,-1.0418,-1.0801;-.8267,-2.1108,.915;.1107,-2.0417,.6539;-.5516,-.4337,-3.2385;-1.133,-.5682,-2.4612;1.8427,-1.5286,.2529;2.5664,-2.1285,.4575;1.8997,-.8074,.9187;-.991,.0602,2.6927;-.0395,.253,2.6305;-1.3787,.6438,2.0159;.9569,2.1774,-.11;1.2182,1.5504,-.8203;-.0047,2.059,-.0074; 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 1939 GEPOL Volume 1040.5129 GEPOL Surface-area 813.0226 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59755999 614.40356814 -1301.00112813 -2171.04878213 870.04765401 -0.07309968 -1368.86311388 682.26555389 2.00634944 45.000044322529 45.000044322529 90.000088645058 -45.098941522478 -4.024783443936 -49.123724966414 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 -530.4173 -530.3199 -530.2999 -530.2875 -530.0202 -529.9115 -529.8563 -529.7735 -529.7036 -30.6257 -30.4449 -30.2104 -30.0818 -29.9994 -29.8522 -29.7117 -29.4941 -29.3271 -16.3869 -16.3485 -16.0019 -15.9403 -15.8877 -15.7475 -15.6582 -15.5833 -15.5296 -13.3368 -13.1365 -12.8072 -12.5100 -12.3514 -12.1376 -11.9138 -11.7380 -11.3409 -10.2942 -10.2199 -10.1319 -10.0976 -9.9161 -9.8961 -9.7950 -9.7599 -9.6515 2.8040 3.9464 4.3086 4.8642 5.0538 5.7240 6.0376 7.0322 7.4478 7.8587 8.5259 8.6574 9.1104 9.1570 9.3454 9.6248 9.8254 10.0420 22.3440 22.6084 22.8957 23.1662 23.4422 23.7975 24.0823 24.4652 24.8577 25.1677 25.4446 25.6762 25.7752 26.3320 26.8587 27.0373 27.3288 27.5408 27.8286 28.0767 28.3108 28.6538 29.5577 29.8114 30.0658 30.5264 30.7672 31.0542 31.3525 31.8744 32.0564 32.1315 32.5205 32.5791 33.2755 33.5417 34.0026 34.4768 35.2169 35.7015 37.8033 38.3498 38.6908 39.3901 40.4298 46.1307 47.1821 48.0292 48.1414 48.2483 48.2596 48.3141 48.3946 48.4413 48.4899 48.5842 48.6382 48.6742 48.7434 48.8052 48.8264 48.9146 48.9816 49.0770 49.1374 49.3088 49.4214 49.5493 50.0195 50.2149 51.3845 52.2265 52.7933 53.1694 53.3886 53.4704 53.7976 54.7593 55.0574 55.3210 56.2220 67.8983 68.6030 69.1281 69.3282 69.3918 70.0126 70.2334 70.3036 71.3205 73.6120 73.8404 74.1227 74.5031 74.7094 74.8900 75.1271 75.2964 75.7809 686.3924 688.6505 692.1096 693.1547 693.5621 694.6668 695.2487 696.3333 696.5978 -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 -0.949100 0.446792 0.448893 0.445736 0.473935 0.457829 -0.900714 0.469811 -0.896714 0.471351 0.465461 0.468596 -0.897590 0.472275 -0.939093 0.454190 -0.914912 0.465269 -0.894822 0.468780 0.469628 -0.935199 0.450240 0.448279 -0.948888 0.447835 0.452135 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 8.9491 0.5532 0.5511 0.5543 0.5261 0.5422 8.9007 0.5302 8.8967 0.5286 0.5345 0.5314 8.8976 0.5277 8.9391 0.5458 8.9149 0.5347 8.8948 0.5312 0.5304 8.9352 0.5498 0.5517 8.9489 0.5522 0.5479 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 -0.9491 0.4468 0.4489 0.4457 0.4739 0.4578 -0.9007 0.4698 -0.8967 0.4714 0.4655 0.4686 -0.8976 0.4723 -0.9391 0.4542 -0.9149 0.4653 -0.8948 0.4688 0.4696 -0.9352 0.4502 0.4483 -0.9489 0.4478 0.4521 1.5863 0.8211 0.8267 0.8291 0.8014 0.7743 1.6816 0.7649 1.6850 0.7988 0.8100 0.7659 1.6966 0.7618 1.6071 0.8163 1.6264 0.8064 1.6876 0.7658 0.8007 1.6030 0.8168 0.8206 1.5914 0.8293 0.8176 1.5863 0.8211 0.8267 0.8291 0.8014 0.7743 1.6816 0.7649 1.6850 0.7988 0.8100 0.7659 1.6966 0.7618 1.6071 0.8163 1.6264 0.8064 1.6876 0.7658 0.8007 1.6030 0.8168 0.8206 1.5914 0.8293 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7045 0.6753 0.1619 0.1164 0.1528 0.6809 0.1484 0.6122 0.1872 0.7760 0.7626 0.6247 0.1476 0.1085 0.6483 0.7638 0.1172 0.1212 0.1461 0.1822 0.7601 0.1359 0.6919 0.1253 0.6691 0.7641 0.6473 0.7089 0.7038 0.6676 0.6958 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010734552 -686.524862748379 -0.81175 -0.18610 -0.99785 0.44784 -0.09230 0.35555 0.17513 0.02571 0.20085 1.07818 2.74051 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:1.7687,.2838,-1.9367;1.8777,-.4154,-1.2691;.9581,.0299,-2.4267;-.9258,-1.4327,1.6155;-1.6225,-1.3046,-.3133;-.8589,.3908,-3.6298;1.6939,.6015,1.9351;2.463,.9476,2.3981;-1.7437,1.5825,.4271;-1.9476,.8053,-.1383;1.4775,1.2606,1.2276;-2.4938,2.1784,.3404;-2.0558,-.713,-.9851;-2.957,-1.038,-1.0817;-.8285,-2.1118,.9166;.1097,-2.0425,.657;-.5502,-.4328,-3.2408;-1.1292,-.5689,-2.4617;1.8398,-1.5286,.2532;2.5648,-2.1276,.4571;1.8975,-.8068,.9183;-.9895,.0597,2.6943;-.0388,.2541,2.6295;-1.379,.6433,2.0188;.9555,2.1772,-.1099;1.2176,1.551,-.8208;-.0065,2.0575,-.0087; 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 614.4641388272 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 3.199e-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" 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:1.7687,.2838,-1.9367;1.8777,-.4154,-1.2691;.9581,.0299,-2.4267;-.9258,-1.4327,1.6155;-1.6225,-1.3046,-.3133;-.8589,.3908,-3.6298;1.6939,.6015,1.9351;2.463,.9476,2.3981;-1.7437,1.5825,.4271;-1.9476,.8053,-.1383;1.4775,1.2606,1.2276;-2.4938,2.1784,.3404;-2.0558,-.713,-.9851;-2.957,-1.038,-1.0817;-.8285,-2.1118,.9166;.1097,-2.0425,.657;-.5502,-.4328,-3.2408;-1.1292,-.5689,-2.4617;1.8398,-1.5286,.2532;2.5648,-2.1276,.4571;1.8975,-.8068,.9183;-.9895,.0597,2.6943;-.0388,.2541,2.6295;-1.379,.6433,2.0188;.9555,2.1772,-.1099;1.2176,1.551,-.8208;-.0065,2.0575,-.0087; 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 1937 GEPOL Volume 1040.4598 GEPOL Surface-area 812.8493 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59749735 614.46413883 -1301.06163618 -2171.16291098 870.10127479 -0.07321402 -1368.86041675 682.26291939 2.00635324 45.000044881318 45.000044881318 90.000089762636 -45.098879216752 -4.024812332643 -49.123691549395 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 -530.4100 -530.3221 -530.2951 -530.2830 -530.0127 -529.9100 -529.8608 -529.7738 -529.7041 -30.6233 -30.4425 -30.2081 -30.0801 -29.9972 -29.8533 -29.7109 -29.4944 -29.3277 -16.3853 -16.3438 -15.9985 -15.9372 -15.8817 -15.7442 -15.6515 -15.5839 -15.5315 -13.3377 -13.1344 -12.8092 -12.5071 -12.3550 -12.1412 -11.9139 -11.7375 -11.3423 -10.2916 -10.2188 -10.1282 -10.0974 -9.9125 -9.8963 -9.7955 -9.7604 -9.6534 2.8035 3.9461 4.3096 4.8634 5.0553 5.7234 6.0364 7.0357 7.4509 7.8587 8.5256 8.6606 9.1080 9.1601 9.3483 9.6214 9.8301 10.0458 22.3414 22.6062 22.8925 23.1613 23.4385 23.7977 24.0859 24.4623 24.8551 25.1628 25.4371 25.6786 25.7810 26.3299 26.8668 27.0369 27.3301 27.5412 27.8319 28.0787 28.3185 28.6614 29.5573 29.8138 30.0670 30.5286 30.7699 31.0594 31.3554 31.8871 32.0584 32.1334 32.5210 32.5821 33.2752 33.5401 33.9936 34.4894 35.2210 35.7059 37.8083 38.3566 38.6885 39.3916 40.4366 46.1374 47.1840 48.0319 48.1437 48.2514 48.2570 48.3107 48.3921 48.4410 48.4922 48.5848 48.6358 48.6753 48.7438 48.8066 48.8298 48.9183 48.9807 49.0784 49.1396 49.3080 49.4211 49.5454 50.0167 50.2140 51.3836 52.2270 52.7871 53.1673 53.3866 53.4663 53.7901 54.7530 55.0636 55.3340 56.2241 67.9005 68.5999 69.1310 69.3282 69.3885 70.0209 70.2345 70.3111 71.3134 73.6257 73.8410 74.1312 74.4991 74.7162 74.8545 75.1196 75.3159 75.7944 686.3962 688.6568 692.1169 693.1628 693.5630 694.6774 695.2605 696.3402 696.6033 -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 -0.949105 0.446808 0.448824 0.445740 0.473989 0.457824 -0.900767 0.469776 -0.896747 0.471273 0.465513 0.468583 -0.897659 0.472209 -0.938985 0.454203 -0.914850 0.465180 -0.894776 0.468829 0.469627 -0.935244 0.450261 0.448262 -0.948742 0.447849 0.452126 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 8.9491 0.5532 0.5512 0.5543 0.5260 0.5422 8.9008 0.5302 8.8967 0.5287 0.5345 0.5314 8.8977 0.5278 8.9390 0.5458 8.9149 0.5348 8.8948 0.5312 0.5304 8.9352 0.5497 0.5517 8.9487 0.5522 0.5479 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 -0.9491 0.4468 0.4488 0.4457 0.4740 0.4578 -0.9008 0.4698 -0.8967 0.4713 0.4655 0.4686 -0.8977 0.4722 -0.9390 0.4542 -0.9149 0.4652 -0.8948 0.4688 0.4696 -0.9352 0.4503 0.4483 -0.9487 0.4478 0.4521 1.5862 0.8211 0.8268 0.8290 0.8013 0.7743 1.6816 0.7649 1.6849 0.7989 0.8099 0.7660 1.6966 0.7618 1.6073 0.8163 1.6265 0.8065 1.6878 0.7657 0.8007 1.6030 0.8169 0.8206 1.5917 0.8292 0.8176 1.5862 0.8211 0.8268 0.8290 0.8013 0.7743 1.6816 0.7649 1.6849 0.7989 0.8099 0.7660 1.6966 0.7618 1.6073 0.8163 1.6265 0.8065 1.6878 0.7657 0.8007 1.6030 0.8169 0.8206 1.5917 0.8292 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7044 0.6754 0.1619 0.1165 0.1528 0.6810 0.1484 0.6119 0.1875 0.7760 0.7626 0.6243 0.1477 0.1086 0.6481 0.7638 0.1171 0.1214 0.1463 0.1825 0.7601 0.1358 0.6918 0.1254 0.6692 0.7641 0.6472 0.7088 0.7039 0.6676 0.6957 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010738152 -686.524771999725 -0.81015 -0.18462 -0.99477 0.45355 -0.09244 0.36111 0.17035 0.02559 0.19595 1.07627 2.73566 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:1.7679,.2853,-1.936;1.8783,-.4134,-1.268;.959,.0293,-2.4262;-.9283,-1.4336,1.6189;-1.6165,-1.3062,-.3135;-.8558,.3932,-3.6326;1.6947,.6015,1.9317;2.465,.9477,2.393;-1.742,1.5812,.4255;-1.9478,.8009,-.1352;1.4727,1.2628,1.2273;-2.4933,2.1759,.3387;-2.0509,-.7135,-.9844;-2.9521,-1.0383,-1.0813;-.8326,-2.1135,.9202;.1065,-2.0436,.6623;-.5481,-.4309,-3.2429;-1.128,-.5639,-2.4638;1.834,-1.5285,.2521;2.5588,-2.128,.4562;1.8925,-.807,.9172;-.987,.0606,2.697;-.0364,.2533,2.6297;-1.3755,.6435,2.0209;.9545,2.177,-.1102;1.2149,1.5503,-.8213;-.008,2.0583,-.0093; 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 614.6264142070 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 3.194e-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 0.012 sec Total time needed 0.021 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:1.7679,.2853,-1.936;1.8783,-.4134,-1.268;.959,.0293,-2.4262;-.9283,-1.4336,1.6189;-1.6165,-1.3062,-.3135;-.8558,.3932,-3.6326;1.6947,.6015,1.9317;2.465,.9477,2.393;-1.742,1.5812,.4255;-1.9478,.8009,-.1352;1.4727,1.2628,1.2273;-2.4933,2.1759,.3387;-2.0509,-.7135,-.9844;-2.9521,-1.0383,-1.0813;-.8326,-2.1135,.9202;.1065,-2.0436,.6623;-.5481,-.4309,-3.2429;-1.128,-.5639,-2.4638;1.834,-1.5285,.2521;2.5588,-2.128,.4562;1.8925,-.807,.9172;-.987,.0606,2.697;-.0364,.2533,2.6297;-1.3755,.6435,2.0209;.9545,2.177,-.1102;1.2149,1.5503,-.8213;-.008,2.0583,-.0093; 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 1937 GEPOL Volume 1040.2980 GEPOL Surface-area 812.5749 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59758757 614.62641421 -1301.22400178 -2171.48448306 870.26048128 -0.07321735 -1368.86047878 682.26289121 2.00635341 45.000050144126 45.000050144126 90.000100288253 -45.098717514903 -4.024897616433 -49.123615131336 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 -530.4130 -530.3193 -530.2953 -530.2818 -530.0214 -529.9152 -529.8585 -529.7733 -529.7061 -30.6231 -30.4407 -30.2065 -30.0822 -29.9948 -29.8557 -29.7115 -29.4966 -29.3277 -16.3828 -16.3412 -15.9962 -15.9370 -15.8777 -15.7418 -15.6439 -15.5808 -15.5330 -13.3400 -13.1356 -12.8117 -12.5088 -12.3588 -12.1460 -11.9154 -11.7413 -11.3445 -10.2891 -10.2188 -10.1295 -10.0952 -9.9151 -9.8966 -9.7938 -9.7619 -9.6546 2.8042 3.9483 4.3090 4.8618 5.0571 5.7209 6.0395 7.0368 7.4536 7.8598 8.5252 8.6649 9.1048 9.1673 9.3545 9.6257 9.8397 10.0509 22.3340 22.5986 22.8853 23.1501 23.4365 23.7861 24.0930 24.4637 24.8522 25.1529 25.4344 25.6804 25.7820 26.3312 26.8675 27.0374 27.3287 27.5449 27.8400 28.0710 28.3333 28.6670 29.5666 29.8121 30.0593 30.5332 30.7699 31.0703 31.3587 31.8903 32.0654 32.1307 32.5257 32.5786 33.2907 33.5488 33.9990 34.5007 35.2272 35.7188 37.8109 38.3593 38.6897 39.3950 40.4282 46.1428 47.1860 48.0326 48.1410 48.2503 48.2532 48.3122 48.3868 48.4386 48.4936 48.5836 48.6361 48.6771 48.7480 48.8067 48.8316 48.9188 48.9796 49.0773 49.1395 49.3079 49.4222 49.5437 50.0076 50.2120 51.3900 52.2271 52.7790 53.1586 53.3814 53.4626 53.7752 54.7536 55.0671 55.3283 56.2235 67.9084 68.6019 69.1386 69.3304 69.4038 70.0173 70.2296 70.3154 71.3241 73.6343 73.8496 74.1308 74.4907 74.7111 74.9057 75.1111 75.3338 75.8046 686.3999 688.6603 692.1331 693.1677 693.5663 694.6929 695.2661 696.3524 696.6246 -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 -0.949065 0.446813 0.448825 0.445701 0.474035 0.457806 -0.900942 0.469775 -0.896939 0.471297 0.465547 0.468524 -0.897733 0.472198 -0.938766 0.454248 -0.914799 0.465200 -0.894826 0.468819 0.469670 -0.935068 0.450256 0.448214 -0.948813 0.447864 0.452159 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 8.9491 0.5532 0.5512 0.5543 0.5260 0.5422 8.9009 0.5302 8.8969 0.5287 0.5345 0.5315 8.8977 0.5278 8.9388 0.5458 8.9148 0.5348 8.8948 0.5312 0.5303 8.9351 0.5497 0.5518 8.9488 0.5521 0.5478 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 -0.9491 0.4468 0.4488 0.4457 0.4740 0.4578 -0.9009 0.4698 -0.8969 0.4713 0.4655 0.4685 -0.8977 0.4722 -0.9388 0.4542 -0.9148 0.4652 -0.8948 0.4688 0.4697 -0.9351 0.4503 0.4482 -0.9488 0.4479 0.4522 1.5863 0.8211 0.8269 0.8290 0.8013 0.7743 1.6814 0.7649 1.6846 0.7989 0.8098 0.7660 1.6965 0.7618 1.6079 0.8162 1.6266 0.8064 1.6878 0.7657 0.8007 1.6032 0.8169 0.8206 1.5918 0.8292 0.8176 1.5863 0.8211 0.8269 0.8290 0.8013 0.7743 1.6814 0.7649 1.6846 0.7989 0.8098 0.7660 1.6965 0.7618 1.6079 0.8162 1.6266 0.8064 1.6878 0.7657 0.8007 1.6032 0.8169 0.8206 1.5918 0.8292 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7043 0.6754 0.1620 0.1166 0.1529 0.6812 0.1482 0.6114 0.1878 0.7761 0.7625 0.6238 0.1480 0.1087 0.6477 0.7638 0.1167 0.1218 0.1467 0.1830 0.7601 0.1357 0.6916 0.1255 0.6693 0.7642 0.6469 0.7088 0.7043 0.6675 0.6953 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010744913 -686.524809152429 -0.81173 -0.18412 -0.99585 0.45161 -0.09485 0.35676 0.17223 0.02513 0.19735 1.07608 2.73517 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:1.7683,.2861,-1.9343;1.877,-.4149,-1.2684;.9603,.0318,-2.4274;-.9293,-1.4342,1.6207;-1.6146,-1.3059,-.311;-.8569,.3952,-3.6326;1.694,.6029,1.9293;2.464,.9481,2.3917;-1.7415,1.579,.4257;-1.9447,.8007,-.1389;1.4751,1.2629,1.2227;-2.4927,2.1736,.3385;-2.0477,-.7145,-.9842;-2.949,-1.0388,-1.0814;-.8345,-2.115,.9229;.1037,-2.0437,.6624;-.5466,-.4284,-3.2442;-1.126,-.5642,-2.4652;1.8298,-1.5285,.2523;2.5543,-2.1282,.4566;1.889,-.8065,.9171;-.9851,.06,2.6989;-.0346,.2548,2.6323;-1.3743,.6425,2.0228;.9529,2.178,-.1105;1.2146,1.5516,-.8215;-.0091,2.0562,-.0084; 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 614.7433437525 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 3.188e-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 0.054 sec Total time needed 0.072 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:1.7683,.2861,-1.9343;1.877,-.4149,-1.2684;.9603,.0318,-2.4274;-.9293,-1.4342,1.6207;-1.6146,-1.3059,-.311;-.8569,.3952,-3.6326;1.694,.6029,1.9293;2.464,.9481,2.3917;-1.7415,1.579,.4257;-1.9447,.8007,-.1389;1.4751,1.2629,1.2227;-2.4927,2.1736,.3385;-2.0477,-.7145,-.9842;-2.949,-1.0388,-1.0814;-.8345,-2.115,.9229;.1037,-2.0437,.6624;-.5466,-.4284,-3.2442;-1.126,-.5642,-2.4652;1.8298,-1.5285,.2523;2.5543,-2.1282,.4566;1.889,-.8065,.9171;-.9851,.06,2.6989;-.0346,.2548,2.6323;-1.3743,.6425,2.0228;.9529,2.178,-.1105;1.2146,1.5516,-.8215;-.0091,2.0562,-.0084; 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 1937 GEPOL Volume 1040.1327 GEPOL Surface-area 812.2778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59767080 614.74334375 -1301.34101455 -2171.71736406 870.37634951 -0.07317155 -1368.86190570 682.26423491 2.00635155 45.000052597644 45.000052597644 90.000105195287 -45.098712536586 -4.024963903365 -49.123676439951 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 -530.4133 -530.3247 -530.2946 -530.2835 -530.0272 -529.9225 -529.8552 -529.7747 -529.6958 -30.6250 -30.4422 -30.2075 -30.0844 -29.9947 -29.8544 -29.7117 -29.4965 -29.3253 -16.3844 -16.3427 -15.9948 -15.9354 -15.8806 -15.7421 -15.6464 -15.5789 -15.5312 -13.3418 -13.1373 -12.8139 -12.5095 -12.3611 -12.1467 -11.9160 -11.7408 -11.3443 -10.2912 -10.2191 -10.1275 -10.0949 -9.9171 -9.8980 -9.7947 -9.7614 -9.6508 2.8049 3.9496 4.3103 4.8621 5.0594 5.7218 6.0416 7.0395 7.4554 7.8607 8.5230 8.6668 9.1067 9.1695 9.3544 9.6282 9.8439 10.0506 22.3301 22.5937 22.8801 23.1485 23.4285 23.7865 24.0969 24.4627 24.8503 25.1504 25.4296 25.6777 25.7775 26.3282 26.8720 27.0346 27.3299 27.5462 27.8414 28.0689 28.3364 28.6670 29.5667 29.8151 30.0541 30.5324 30.7743 31.0755 31.3685 31.8992 32.0676 32.1287 32.5231 32.5810 33.3013 33.5532 33.9927 34.5090 35.2221 35.7279 37.8132 38.3612 38.6875 39.3970 40.4310 46.1435 47.1900 48.0322 48.1413 48.2474 48.2533 48.3114 48.3860 48.4388 48.4928 48.5835 48.6360 48.6763 48.7464 48.8068 48.8293 48.9183 48.9806 49.0796 49.1398 49.3095 49.4190 49.5421 50.0025 50.2110 51.3870 52.2270 52.7776 53.1590 53.3779 53.4538 53.7672 54.7473 55.0684 55.3329 56.2199 67.9017 68.5946 69.1442 69.3361 69.4097 70.0179 70.2385 70.3212 71.3417 73.6497 73.8500 74.1408 74.4945 74.7206 74.8940 75.1112 75.3421 75.8169 686.3999 688.6660 692.1342 693.1673 693.5638 694.7013 695.2669 696.3602 696.6366 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 -0.949001 0.446811 0.448864 0.445695 0.474047 0.457846 -0.901066 0.469741 -0.897036 0.471360 0.465619 0.468471 -0.897824 0.472170 -0.938768 0.454296 -0.914712 0.465156 -0.894871 0.468801 0.469767 -0.934977 0.450271 0.448164 -0.948950 0.447903 0.452225 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 8.9490 0.5532 0.5511 0.5543 0.5260 0.5422 8.9011 0.5303 8.8970 0.5286 0.5344 0.5315 8.8978 0.5278 8.9388 0.5457 8.9147 0.5348 8.8949 0.5312 0.5302 8.9350 0.5497 0.5518 8.9490 0.5521 0.5478 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 -0.9490 0.4468 0.4489 0.4457 0.4740 0.4578 -0.9011 0.4697 -0.8970 0.4714 0.4656 0.4685 -0.8978 0.4722 -0.9388 0.4543 -0.9147 0.4652 -0.8949 0.4688 0.4698 -0.9350 0.4503 0.4482 -0.9490 0.4479 0.4522 1.5865 0.8211 0.8268 0.8290 0.8013 0.7743 1.6813 0.7649 1.6845 0.7988 0.8098 0.7661 1.6964 0.7618 1.6080 0.8161 1.6267 0.8064 1.6879 0.7657 0.8006 1.6033 0.8169 0.8206 1.5918 0.8292 0.8176 1.5864 0.8211 0.8268 0.8290 0.8013 0.7743 1.6813 0.7649 1.6845 0.7988 0.8098 0.7661 1.6964 0.7618 1.6080 0.8161 1.6267 0.8064 1.6879 0.7657 0.8006 1.6033 0.8169 0.8206 1.5918 0.8292 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7043 0.6754 0.1622 0.1167 0.1528 0.6813 0.1482 0.6111 0.1882 0.7760 0.7626 0.6233 0.1482 0.1088 0.6474 0.7639 0.1165 0.1221 0.1470 0.1834 0.7601 0.1355 0.6913 0.1257 0.6695 0.7642 0.6466 0.7087 0.7045 0.6673 0.6950 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010749550 -686.524852329301 -0.80960 -0.18345 -0.99305 0.45076 -0.09576 0.35500 0.16463 0.02365 0.18828 1.07128 2.72296 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:1.7697,.2862,-1.935;1.8746,-.4132,-1.2667;.9606,.0336,-2.4283;-.9308,-1.4357,1.6238;-1.6159,-1.3073,-.3083;-.8565,.3987,-3.6311;1.6936,.604,1.9276;2.4652,.9485,2.3877;-1.7403,1.5775,.4259;-1.9418,.7976,-.1376;1.4731,1.2642,1.2215;-2.491,2.1719,.3349;-2.0438,-.7155,-.9843;-2.9461,-1.0364,-1.0836;-.836,-2.1153,.9248;.1026,-2.0462,.6661;-.5464,-.4266,-3.2468;-1.1223,-.5647,-2.4659;1.8251,-1.5289,.2529;2.5504,-2.1275,.4562;1.8862,-.8049,.9158;-.9836,.0597,2.7015;-.0327,.253,2.6321;-1.3743,.6419,2.0257;.952,2.1778,-.111;1.2147,1.5519,-.8222;-.0101,2.0563,-.0099; 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 614.8194923100 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 3.183e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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" 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:1.7697,.2862,-1.935;1.8746,-.4132,-1.2667;.9606,.0336,-2.4283;-.9308,-1.4357,1.6238;-1.6159,-1.3073,-.3083;-.8565,.3987,-3.6311;1.6936,.604,1.9276;2.4652,.9485,2.3877;-1.7403,1.5775,.4259;-1.9418,.7976,-.1376;1.4731,1.2642,1.2215;-2.491,2.1719,.3349;-2.0438,-.7155,-.9843;-2.9461,-1.0364,-1.0836;-.836,-2.1153,.9248;.1026,-2.0462,.6661;-.5464,-.4266,-3.2468;-1.1223,-.5647,-2.4659;1.8251,-1.5289,.2529;2.5504,-2.1275,.4562;1.8862,-.8049,.9158;-.9836,.0597,2.7015;-.0327,.253,2.6321;-1.3743,.6419,2.0257;.952,2.1778,-.111;1.2147,1.5519,-.8222;-.0101,2.0563,-.0099; 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 1937 GEPOL Volume 1040.0905 GEPOL Surface-area 812.1420 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59765944 614.81949231 -1301.41715175 -2171.86238133 870.44522959 -0.07319749 -1368.86134055 682.26368111 2.00635235 45.000053593771 45.000053593771 90.000107187542 -45.098755394106 -4.025010232827 -49.123765626933 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 -530.4120 -530.3203 -530.2961 -530.2783 -530.0231 -529.9205 -529.8545 -529.7763 -529.7014 -30.6255 -30.4429 -30.2065 -30.0847 -29.9936 -29.8525 -29.7116 -29.4953 -29.3247 -16.3846 -16.3415 -15.9934 -15.9369 -15.8851 -15.7443 -15.6491 -15.5780 -15.5290 -13.3419 -13.1364 -12.8137 -12.5081 -12.3599 -12.1478 -11.9162 -11.7392 -11.3439 -10.2888 -10.2179 -10.1261 -10.0950 -9.9165 -9.8985 -9.7947 -9.7598 -9.6528 2.8055 3.9514 4.3113 4.8629 5.0619 5.7200 6.0425 7.0437 7.4558 7.8614 8.5229 8.6650 9.1099 9.1735 9.3562 9.6288 9.8442 10.0534 22.3285 22.5936 22.8775 23.1461 23.4317 23.7886 24.1001 24.4602 24.8480 25.1478 25.4247 25.6806 25.7755 26.3255 26.8773 27.0341 27.3259 27.5411 27.8413 28.0645 28.3412 28.6681 29.5634 29.8204 30.0527 30.5339 30.7715 31.0771 31.3731 31.9100 32.0692 32.1338 32.5322 32.5805 33.3036 33.5537 33.9868 34.5183 35.2340 35.7302 37.8151 38.3644 38.6860 39.4028 40.4298 46.1496 47.1921 48.0334 48.1414 48.2468 48.2521 48.3097 48.3881 48.4389 48.4955 48.5810 48.6358 48.6784 48.7479 48.8087 48.8281 48.9192 48.9813 49.0796 49.1411 49.3101 49.4223 49.5447 50.0027 50.2108 51.3849 52.2192 52.7703 53.1527 53.3736 53.4498 53.7638 54.7419 55.0685 55.3406 56.2145 67.9002 68.5882 69.1472 69.3412 69.4191 70.0213 70.2383 70.3358 71.3282 73.6656 73.8738 74.1354 74.4965 74.7351 74.9043 75.1030 75.3296 75.8381 686.4012 688.6727 692.1454 693.1697 693.5593 694.7170 695.2654 696.3637 696.6411 -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 -0.948990 0.446793 0.448888 0.445698 0.474114 0.457849 -0.901170 0.469755 -0.897145 0.471360 0.465677 0.468396 -0.897920 0.472115 -0.938739 0.454372 -0.914643 0.465109 -0.894872 0.468758 0.469840 -0.934963 0.450333 0.448130 -0.948950 0.447925 0.452280 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 8.9490 0.5532 0.5511 0.5543 0.5259 0.5422 8.9012 0.5302 8.8971 0.5286 0.5343 0.5316 8.8979 0.5279 8.9387 0.5456 8.9146 0.5349 8.8949 0.5312 0.5302 8.9350 0.5497 0.5519 8.9490 0.5521 0.5477 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 -0.9490 0.4468 0.4489 0.4457 0.4741 0.4578 -0.9012 0.4698 -0.8971 0.4714 0.4657 0.4684 -0.8979 0.4721 -0.9387 0.4544 -0.9146 0.4651 -0.8949 0.4688 0.4698 -0.9350 0.4503 0.4481 -0.9490 0.4479 0.4523 1.5865 0.8212 0.8268 0.8290 0.8012 0.7743 1.6812 0.7649 1.6844 0.7988 0.8097 0.7661 1.6963 0.7618 1.6081 0.8161 1.6267 0.8065 1.6880 0.7658 0.8006 1.6033 0.8169 0.8205 1.5918 0.8292 0.8176 1.5865 0.8212 0.8268 0.8290 0.8012 0.7743 1.6812 0.7649 1.6844 0.7988 0.8097 0.7661 1.6963 0.7618 1.6081 0.8161 1.6267 0.8065 1.6880 0.7658 0.8006 1.6033 0.8169 0.8205 1.5918 0.8292 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7042 0.6754 0.1622 0.1167 0.1527 0.6813 0.1481 0.6108 0.1885 0.7760 0.7625 0.6229 0.1484 0.1088 0.6471 0.7639 0.1162 0.1224 0.1473 0.1838 0.7601 0.1354 0.6910 0.1260 0.6697 0.7642 0.6463 0.7086 0.7048 0.6672 0.6946 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010753242 -686.524815268470 -0.81119 -0.18238 -0.99357 0.45297 -0.09600 0.35696 0.16571 0.02335 0.18905 1.07254 2.72619 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:1.7693,.2869,-1.9352;1.8757,-.4127,-1.2675;.9609,.0331,-2.4284;-.9312,-1.4359,1.6243;-1.6142,-1.3088,-.3101;-.8552,.3977,-3.6335;1.693,.6044,1.9278;2.4657,.9476,2.387;-1.74,1.5773,.4265;-1.9405,.7975,-.1375;1.4742,1.2642,1.2208;-2.4908,2.1716,.3346;-2.0441,-.7156,-.9837;-2.9463,-1.037,-1.0819;-.836,-2.1156,.9254;.1025,-2.046,.666;-.5461,-.4265,-3.2458;-1.1236,-.562,-2.4657;1.8251,-1.528,.2524;2.5495,-2.1276,.4563;1.8838,-.8061,.9177;-.9834,.0594,2.7016;-.033,.2541,2.6321;-1.3752,.6414,2.0264;.952,2.1781,-.1113;1.2143,1.5523,-.8227;-.0102,2.0568,-.0096; 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 614.8399849239 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 3.185e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.016 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:1.7693,.2869,-1.9352;1.8757,-.4127,-1.2675;.9609,.0331,-2.4284;-.9312,-1.4359,1.6243;-1.6142,-1.3088,-.3101;-.8552,.3977,-3.6335;1.693,.6044,1.9278;2.4657,.9476,2.387;-1.74,1.5773,.4265;-1.9405,.7975,-.1375;1.4742,1.2642,1.2208;-2.4908,2.1716,.3346;-2.0441,-.7156,-.9837;-2.9463,-1.037,-1.0819;-.836,-2.1156,.9254;.1025,-2.046,.666;-.5461,-.4265,-3.2458;-1.1236,-.562,-2.4657;1.8251,-1.528,.2524;2.5495,-2.1276,.4563;1.8838,-.8061,.9177;-.9834,.0594,2.7016;-.033,.2541,2.6321;-1.3752,.6414,2.0264;.952,2.1781,-.1113;1.2143,1.5523,-.8227;-.0102,2.0568,-.0096; 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 1936 GEPOL Volume 1040.0887 GEPOL Surface-area 812.1413 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59773384 614.83998492 -1301.43771877 -2171.90894833 870.47122956 -0.07314546 -1368.86241048 682.26467664 2.00635099 45.000054415426 45.000054415426 90.000108830852 -45.098699154812 -4.025022401555 -49.123721556366 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 -530.4154 -530.3230 -530.2919 -530.2811 -530.0233 -529.9148 -529.8640 -529.7734 -529.7071 -30.6257 -30.4425 -30.2066 -30.0848 -29.9936 -29.8551 -29.7111 -29.4963 -29.3254 -16.3836 -16.3413 -15.9953 -15.9362 -15.8858 -15.7453 -15.6485 -15.5814 -15.5318 -13.3428 -13.1367 -12.8120 -12.5093 -12.3598 -12.1477 -11.9164 -11.7399 -11.3437 -10.2909 -10.2193 -10.1262 -10.0924 -9.9169 -9.8973 -9.7942 -9.7615 -9.6537 2.8058 3.9515 4.3111 4.8623 5.0619 5.7202 6.0426 7.0430 7.4552 7.8605 8.5226 8.6680 9.1094 9.1744 9.3544 9.6302 9.8461 10.0524 22.3267 22.5928 22.8785 23.1464 23.4299 23.7870 24.0981 24.4617 24.8471 25.1474 25.4287 25.6794 25.7758 26.3244 26.8735 27.0320 27.3265 27.5436 27.8383 28.0646 28.3357 28.6668 29.5652 29.8202 30.0502 30.5307 30.7711 31.0832 31.3731 31.9042 32.0688 32.1333 32.5300 32.5866 33.3036 33.5552 33.9844 34.5178 35.2297 35.7309 37.8150 38.3617 38.6852 39.3985 40.4221 46.1473 47.1927 48.0332 48.1401 48.2487 48.2540 48.3100 48.3870 48.4391 48.4949 48.5828 48.6353 48.6782 48.7479 48.8082 48.8278 48.9183 48.9788 49.0783 49.1399 49.3096 49.4196 49.5416 50.0039 50.2106 51.3875 52.2228 52.7695 53.1545 53.3735 53.4517 53.7646 54.7358 55.0696 55.3347 56.2141 67.8985 68.5934 69.1445 69.3363 69.4198 70.0183 70.2360 70.3346 71.3336 73.6600 73.8665 74.1462 74.5010 74.7320 74.9030 75.1096 75.3371 75.8330 686.4018 688.6701 692.1440 693.1703 693.5518 694.7147 695.2675 696.3596 696.6417 -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 -0.949022 0.446777 0.448904 0.445688 0.474096 0.457825 -0.901195 0.469741 -0.897218 0.471385 0.465720 0.468368 -0.897908 0.472149 -0.938764 0.454424 -0.914600 0.465176 -0.894919 0.468767 0.469859 -0.935000 0.450387 0.448136 -0.949026 0.447939 0.452310 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 8.9490 0.5532 0.5511 0.5543 0.5259 0.5422 8.9012 0.5303 8.8972 0.5286 0.5343 0.5316 8.8979 0.5279 8.9388 0.5456 8.9146 0.5348 8.8949 0.5312 0.5301 8.9350 0.5496 0.5519 8.9490 0.5521 0.5477 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 -0.9490 0.4468 0.4489 0.4457 0.4741 0.4578 -0.9012 0.4697 -0.8972 0.4714 0.4657 0.4684 -0.8979 0.4721 -0.9388 0.4544 -0.9146 0.4652 -0.8949 0.4688 0.4699 -0.9350 0.4504 0.4481 -0.9490 0.4479 0.4523 1.5865 0.8212 0.8268 0.8290 0.8013 0.7743 1.6812 0.7649 1.6843 0.7989 0.8097 0.7661 1.6963 0.7618 1.6080 0.8160 1.6268 0.8064 1.6879 0.7658 0.8006 1.6033 0.8168 0.8205 1.5917 0.8291 0.8176 1.5865 0.8212 0.8268 0.8290 0.8013 0.7743 1.6812 0.7649 1.6843 0.7989 0.8097 0.7661 1.6963 0.7618 1.6080 0.8160 1.6268 0.8064 1.6879 0.7658 0.8006 1.6033 0.8168 0.8205 1.5917 0.8291 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7042 0.6753 0.1622 0.1167 0.1528 0.6814 0.1481 0.6108 0.1885 0.7760 0.7625 0.6227 0.1485 0.1089 0.6469 0.7640 0.1161 0.1226 0.1474 0.1839 0.7601 0.1353 0.6909 0.1261 0.6696 0.7642 0.6462 0.7085 0.7048 0.6672 0.6945 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010753211 -686.524883549631 -0.80970 -0.18246 -0.99216 0.44898 -0.09669 0.35229 0.16076 0.02271 0.18347 1.06872 2.71647 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:1.7694,.2873,-1.9345;1.874,-.4139,-1.2681;.9623,.0347,-2.43;-.9318,-1.4359,1.6259;-1.6133,-1.3094,-.309;-.8561,.4,-3.6324;1.6928,.6044,1.9264;2.4659,.9475,2.3853;-1.7393,1.5764,.4261;-1.9392,.7962,-.1375;1.4725,1.2653,1.2207;-2.4905,2.1702,.3336;-2.042,-.7165,-.9837;-2.9446,-1.0368,-1.0823;-.8375,-2.1166,.9279;.1007,-2.0464,.6666;-.5448,-.4245,-3.2467;-1.1213,-.563,-2.4663;1.8224,-1.5285,.2528;2.5473,-2.1279,.4566;1.8833,-.8048,.9159;-.9827,.06,2.7031;-.0324,.2541,2.6325;-1.3745,.641,2.0274;.9516,2.1787,-.1118;1.2145,1.553,-.8231;-.0104,2.0561,-.0096; 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 614.8768940564 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 3.185e-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 0.012 sec Total time needed 0.022 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:1.7694,.2873,-1.9345;1.874,-.4139,-1.2681;.9623,.0347,-2.43;-.9318,-1.4359,1.6259;-1.6133,-1.3094,-.309;-.8561,.4,-3.6324;1.6928,.6044,1.9264;2.4659,.9475,2.3853;-1.7393,1.5764,.4261;-1.9392,.7962,-.1375;1.4725,1.2653,1.2207;-2.4905,2.1702,.3336;-2.042,-.7165,-.9837;-2.9446,-1.0368,-1.0823;-.8375,-2.1166,.9279;.1007,-2.0464,.6666;-.5448,-.4245,-3.2467;-1.1213,-.563,-2.4663;1.8224,-1.5285,.2528;2.5473,-2.1279,.4566;1.8833,-.8048,.9159;-.9827,.06,2.7031;-.0324,.2541,2.6325;-1.3745,.641,2.0274;.9516,2.1787,-.1118;1.2145,1.553,-.8231;-.0104,2.0561,-.0096; 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 1938 GEPOL Volume 1040.0609 GEPOL Surface-area 812.0595 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59768968 614.87689406 -1301.47458374 -2171.97907742 870.50449368 -0.07316442 -1368.86098685 682.26329717 2.00635296 45.000054808309 45.000054808309 90.000109616619 -45.098730560130 -4.025038859068 -49.123769419198 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 -530.4098 -530.3206 -530.2955 -530.2788 -530.0247 -529.9188 -529.8559 -529.7733 -529.7018 -30.6245 -30.4416 -30.2056 -30.0846 -29.9925 -29.8546 -29.7106 -29.4960 -29.3247 -16.3825 -16.3398 -15.9932 -15.9364 -15.8850 -15.7443 -15.6484 -15.5807 -15.5315 -13.3420 -13.1361 -12.8128 -12.5100 -12.3596 -12.1470 -11.9161 -11.7395 -11.3434 -10.2889 -10.2179 -10.1253 -10.0936 -9.9169 -9.8964 -9.7935 -9.7612 -9.6521 2.8055 3.9520 4.3110 4.8617 5.0625 5.7203 6.0437 7.0437 7.4558 7.8617 8.5218 8.6692 9.1100 9.1750 9.3565 9.6310 9.8464 10.0529 22.3266 22.5916 22.8760 23.1446 23.4294 23.7857 24.1004 24.4608 24.8471 25.1476 25.4254 25.6782 25.7732 26.3248 26.8751 27.0301 27.3249 27.5432 27.8409 28.0618 28.3416 28.6694 29.5646 29.8228 30.0501 30.5313 30.7688 31.0829 31.3773 31.9076 32.0733 32.1318 32.5317 32.5850 33.3106 33.5568 33.9853 34.5206 35.2325 35.7339 37.8197 38.3614 38.6896 39.4024 40.4239 46.1479 47.1948 48.0345 48.1418 48.2482 48.2531 48.3107 48.3863 48.4398 48.4960 48.5817 48.6363 48.6790 48.7489 48.8081 48.8280 48.9182 48.9791 49.0784 49.1396 49.3112 49.4192 49.5424 50.0008 50.2105 51.3869 52.2256 52.7695 53.1511 53.3728 53.4519 53.7616 54.7379 55.0708 55.3346 56.2133 67.9009 68.5852 69.1462 69.3337 69.4192 70.0140 70.2333 70.3333 71.3381 73.6681 73.8738 74.1497 74.5019 74.7285 74.9168 75.1112 75.3420 75.8229 686.4024 688.6736 692.1475 693.1711 693.5560 694.7238 695.2671 696.3622 696.6476 -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 -0.948949 0.446774 0.448901 0.445672 0.474079 0.457885 -0.901224 0.469755 -0.897255 0.471383 0.465729 0.468352 -0.897877 0.472127 -0.938819 0.454462 -0.914560 0.465124 -0.894944 0.468767 0.469868 -0.934918 0.450383 0.448113 -0.949106 0.447940 0.452338 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 8.9489 0.5532 0.5511 0.5543 0.5259 0.5421 8.9012 0.5302 8.8973 0.5286 0.5343 0.5316 8.8979 0.5279 8.9388 0.5455 8.9146 0.5349 8.8949 0.5312 0.5301 8.9349 0.5496 0.5519 8.9491 0.5521 0.5477 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 -0.9489 0.4468 0.4489 0.4457 0.4741 0.4579 -0.9012 0.4698 -0.8973 0.4714 0.4657 0.4684 -0.8979 0.4721 -0.9388 0.4545 -0.9146 0.4651 -0.8949 0.4688 0.4699 -0.9349 0.4504 0.4481 -0.9491 0.4479 0.4523 1.5866 0.8212 0.8268 0.8291 0.8013 0.7742 1.6812 0.7649 1.6843 0.7989 0.8097 0.7662 1.6963 0.7618 1.6080 0.8160 1.6269 0.8064 1.6879 0.7658 0.8006 1.6034 0.8168 0.8205 1.5917 0.8292 0.8176 1.5866 0.8212 0.8268 0.8291 0.8013 0.7742 1.6812 0.7649 1.6843 0.7989 0.8097 0.7662 1.6963 0.7618 1.6080 0.8160 1.6269 0.8064 1.6879 0.7658 0.8006 1.6034 0.8168 0.8205 1.5917 0.8292 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7043 0.6754 0.1622 0.1167 0.1528 0.6815 0.1480 0.6108 0.1885 0.7760 0.7625 0.6226 0.1486 0.1089 0.6468 0.7640 0.1160 0.1228 0.1476 0.1840 0.7601 0.1352 0.6907 0.1262 0.6698 0.7642 0.6461 0.7085 0.7050 0.6671 0.6943 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010755206 -686.524826927106 -0.81043 -0.18226 -0.99269 0.44841 -0.09685 0.35157 0.15554 0.02201 0.17755 1.06797 2.71456 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:1.77,.2878,-1.9354;1.8738,-.4119,-1.2674;.9626,.0348,-2.4305;-.9332,-1.4373,1.628;-1.6134,-1.3096,-.3065;-.8551,.4026,-3.6317;1.6922,.6053,1.9251;2.4664,.9472,2.3828;-1.7388,1.575,.4263;-1.9374,.7943,-.1373;1.4731,1.2653,1.218;-2.4896,2.1688,.3314;-2.0394,-.7174,-.9838;-2.9424,-1.0362,-1.0837;-.8386,-2.1175,.9296;.1001,-2.0478,.6699;-.5445,-.4231,-3.2483;-1.1195,-.562,-2.467;1.8195,-1.5282,.2525;2.5443,-2.1276,.4561;1.8799,-.805,.9163;-.9818,.0596,2.7047;-.0315,.2539,2.6334;-1.3742,.641,2.0297;.9508,2.179,-.1125;1.2138,1.5534,-.8239;-.0111,2.0556,-.0098; 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 614.9187056341 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 3.181e-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" 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:1.77,.2878,-1.9354;1.8738,-.4119,-1.2674;.9626,.0348,-2.4305;-.9332,-1.4373,1.628;-1.6134,-1.3096,-.3065;-.8551,.4026,-3.6317;1.6922,.6053,1.9251;2.4664,.9472,2.3828;-1.7388,1.575,.4263;-1.9374,.7943,-.1373;1.4731,1.2653,1.218;-2.4896,2.1688,.3314;-2.0394,-.7174,-.9838;-2.9424,-1.0362,-1.0837;-.8386,-2.1175,.9296;.1001,-2.0478,.6699;-.5445,-.4231,-3.2483;-1.1195,-.562,-2.467;1.8195,-1.5282,.2525;2.5443,-2.1276,.4561;1.8799,-.805,.9163;-.9818,.0596,2.7047;-.0315,.2539,2.6334;-1.3742,.641,2.0297;.9508,2.179,-.1125;1.2138,1.5534,-.8239;-.0111,2.0556,-.0098; 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 1938 GEPOL Volume 1040.0715 GEPOL Surface-area 812.0189 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59774000 614.91870563 -1301.51644563 -2172.05861754 870.54217191 -0.07320984 -1368.86151979 682.26377979 2.00635232 45.000056788074 45.000056788074 90.000113576148 -45.098652271957 -4.025057960193 -49.123710232149 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 -530.4149 -530.3227 -530.2934 -530.2792 -530.0256 -529.9200 -529.8592 -529.7750 -529.7015 -30.6259 -30.4424 -30.2060 -30.0858 -29.9922 -29.8549 -29.7111 -29.4966 -29.3246 -16.3830 -16.3406 -15.9923 -15.9358 -15.8874 -15.7455 -15.6486 -15.5802 -15.5302 -13.3431 -13.1367 -12.8129 -12.5098 -12.3613 -12.1491 -11.9170 -11.7396 -11.3446 -10.2894 -10.2186 -10.1254 -10.0924 -9.9175 -9.8984 -9.7940 -9.7613 -9.6527 2.8054 3.9525 4.3116 4.8613 5.0636 5.7186 6.0441 7.0459 7.4561 7.8607 8.5209 8.6689 9.1099 9.1765 9.3567 9.6315 9.8484 10.0548 22.3241 22.5905 22.8737 23.1415 23.4289 23.7869 24.1031 24.4600 24.8447 25.1454 25.4224 25.6800 25.7735 26.3228 26.8779 27.0305 27.3250 27.5419 27.8426 28.0591 28.3428 28.6689 29.5651 29.8233 30.0463 30.5302 30.7696 31.0891 31.3791 31.9142 32.0740 32.1357 32.5345 32.5838 33.3101 33.5567 33.9798 34.5250 35.2342 35.7407 37.8171 38.3628 38.6869 39.4060 40.4240 46.1517 47.1956 48.0347 48.1408 48.2464 48.2535 48.3088 48.3854 48.4391 48.4960 48.5816 48.6348 48.6792 48.7488 48.8091 48.8272 48.9188 48.9797 49.0789 49.1401 49.3118 49.4193 49.5414 49.9997 50.2089 51.3850 52.2206 52.7650 53.1500 53.3704 53.4482 53.7566 54.7309 55.0727 55.3398 56.2123 67.8973 68.5818 69.1472 69.3377 69.4242 70.0162 70.2335 70.3433 71.3373 73.6767 73.8840 74.1497 74.4952 74.7383 74.9095 75.1091 75.3424 75.8384 686.4023 688.6762 692.1511 693.1715 693.5514 694.7286 695.2696 696.3642 696.6520 -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 -0.948938 0.446733 0.448926 0.445677 0.474114 0.457895 -0.901258 0.469751 -0.897325 0.471377 0.465738 0.468325 -0.897964 0.472121 -0.938773 0.454503 -0.914543 0.465129 -0.894970 0.468752 0.469903 -0.934891 0.450417 0.448102 -0.949112 0.447951 0.452363 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 8.9489 0.5533 0.5511 0.5543 0.5259 0.5421 8.9013 0.5302 8.8973 0.5286 0.5343 0.5317 8.8980 0.5279 8.9388 0.5455 8.9145 0.5349 8.8950 0.5312 0.5301 8.9349 0.5496 0.5519 8.9491 0.5520 0.5476 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 -0.9489 0.4467 0.4489 0.4457 0.4741 0.4579 -0.9013 0.4698 -0.8973 0.4714 0.4657 0.4683 -0.8980 0.4721 -0.9388 0.4545 -0.9145 0.4651 -0.8950 0.4688 0.4699 -0.9349 0.4504 0.4481 -0.9491 0.4480 0.4524 1.5866 0.8212 0.8267 0.8290 0.8013 0.7742 1.6812 0.7649 1.6842 0.7989 0.8097 0.7662 1.6963 0.7618 1.6082 0.8160 1.6269 0.8064 1.6879 0.7658 0.8006 1.6034 0.8168 0.8205 1.5918 0.8291 0.8176 1.5866 0.8212 0.8267 0.8290 0.8013 0.7742 1.6812 0.7649 1.6842 0.7989 0.8097 0.7662 1.6963 0.7618 1.6082 0.8160 1.6269 0.8064 1.6879 0.7658 0.8006 1.6034 0.8168 0.8205 1.5918 0.8291 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7043 0.6753 0.1622 0.1166 0.1528 0.6815 0.1479 0.6106 0.1887 0.7760 0.7625 0.6224 0.1487 0.1089 0.6466 0.7640 0.1158 0.1230 0.1477 0.1842 0.7601 0.1351 0.6906 0.1263 0.6698 0.7642 0.6459 0.7085 0.7052 0.6671 0.6941 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010757349 -686.524864770725 -0.80943 -0.18182 -0.99125 0.44843 -0.09725 0.35118 0.15951 0.02209 0.18160 1.06719 2.71257 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:1.7712,.2878,-1.9355;1.8725,-.4125,-1.2677;.9629,.0375,-2.431;-.9329,-1.4376,1.6292;-1.6128,-1.3108,-.3071;-.8551,.4023,-3.6328;1.6921,.6053,1.9248;2.4671,.9469,2.3815;-1.7387,1.5747,.4268;-1.9359,.7942,-.1377;1.4723,1.2656,1.2184;-2.4892,2.1685,.3301;-2.0389,-.7178,-.9833;-2.9421,-1.036,-1.083;-.8389,-2.1175,.9305;.0997,-2.0485,.6705;-.5441,-.4225,-3.2479;-1.1194,-.5607,-2.4667;1.8185,-1.5287,.2527;2.5435,-2.1277,.4564;1.8795,-.8045,.9155;-.9818,.0597,2.706;-.0315,.2542,2.6331;-1.3753,.6401,2.0306;.9506,2.1789,-.1125;1.2145,1.5538,-.824;-.0115,2.0557,-.0111; 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 614.9116792767 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 3.182e-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 0.011 sec Total time needed 0.022 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:1.7712,.2878,-1.9355;1.8725,-.4125,-1.2677;.9629,.0375,-2.431;-.9329,-1.4376,1.6292;-1.6128,-1.3108,-.3071;-.8551,.4023,-3.6328;1.6921,.6053,1.9248;2.4671,.9469,2.3815;-1.7387,1.5747,.4268;-1.9359,.7942,-.1377;1.4723,1.2656,1.2184;-2.4892,2.1685,.3301;-2.0389,-.7178,-.9833;-2.9421,-1.036,-1.083;-.8389,-2.1175,.9305;.0997,-2.0485,.6705;-.5441,-.4225,-3.2479;-1.1194,-.5607,-2.4667;1.8185,-1.5287,.2527;2.5435,-2.1277,.4564;1.8795,-.8045,.9155;-.9818,.0597,2.706;-.0315,.2542,2.6331;-1.3753,.6401,2.0306;.9506,2.1789,-.1125;1.2145,1.5538,-.824;-.0115,2.0557,-.0111; 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 1938 GEPOL Volume 1040.1080 GEPOL Surface-area 812.0279 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59773435 614.91167928 -1301.50941363 -2172.04382456 870.53441093 -0.07320631 -1368.86177635 682.26404200 2.00635193 45.000056553299 45.000056553299 90.000113106599 -45.098678497381 -4.025052495622 -49.123730993002 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 -530.4138 -530.3219 -530.2962 -530.2781 -530.0266 -529.9191 -529.8558 -529.7758 -529.7028 -30.6262 -30.4432 -30.2060 -30.0865 -29.9925 -29.8540 -29.7112 -29.4961 -29.3246 -16.3829 -16.3401 -15.9935 -15.9372 -15.8894 -15.7454 -15.6495 -15.5792 -15.5298 -13.3427 -13.1365 -12.8129 -12.5096 -12.3598 -12.1495 -11.9180 -11.7388 -11.3447 -10.2902 -10.2185 -10.1243 -10.0934 -9.9178 -9.8976 -9.7944 -9.7601 -9.6528 2.8054 3.9530 4.3116 4.8612 5.0641 5.7179 6.0434 7.0466 7.4551 7.8606 8.5204 8.6686 9.1107 9.1768 9.3559 9.6303 9.8470 10.0537 22.3234 22.5906 22.8752 23.1433 23.4292 23.7869 24.1029 24.4597 24.8448 25.1465 25.4232 25.6802 25.7758 26.3237 26.8799 27.0289 27.3239 27.5428 27.8401 28.0594 28.3438 28.6710 29.5613 29.8242 30.0447 30.5284 30.7645 31.0872 31.3791 31.9119 32.0719 32.1347 32.5365 32.5891 33.3084 33.5545 33.9777 34.5254 35.2361 35.7359 37.8212 38.3606 38.6880 39.4056 40.4248 46.1500 47.1964 48.0343 48.1406 48.2461 48.2528 48.3071 48.3865 48.4385 48.4962 48.5800 48.6352 48.6796 48.7496 48.8093 48.8267 48.9188 48.9799 49.0783 49.1398 49.3106 49.4209 49.5437 49.9994 50.2093 51.3849 52.2206 52.7620 53.1477 53.3686 53.4487 53.7567 54.7295 55.0751 55.3402 56.2105 67.8969 68.5865 69.1467 69.3354 69.4251 70.0123 70.2307 70.3436 71.3271 73.6806 73.8813 74.1500 74.5001 74.7299 74.9105 75.1051 75.3400 75.8412 686.4021 688.6760 692.1513 693.1703 693.5484 694.7301 695.2676 696.3606 696.6490 -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 -0.948919 0.446702 0.448933 0.445662 0.474105 0.457892 -0.901290 0.469768 -0.897371 0.471381 0.465767 0.468286 -0.897955 0.472128 -0.938791 0.454533 -0.914525 0.465156 -0.894993 0.468738 0.469926 -0.934867 0.450431 0.448081 -0.949095 0.447937 0.452382 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 8.9489 0.5533 0.5511 0.5543 0.5259 0.5421 8.9013 0.5302 8.8974 0.5286 0.5342 0.5317 8.8980 0.5279 8.9388 0.5455 8.9145 0.5348 8.8950 0.5313 0.5301 8.9349 0.5496 0.5519 8.9491 0.5521 0.5476 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 -0.9489 0.4467 0.4489 0.4457 0.4741 0.4579 -0.9013 0.4698 -0.8974 0.4714 0.4658 0.4683 -0.8980 0.4721 -0.9388 0.4545 -0.9145 0.4652 -0.8950 0.4687 0.4699 -0.9349 0.4504 0.4481 -0.9491 0.4479 0.4524 1.5866 0.8212 0.8267 0.8290 0.8013 0.7742 1.6812 0.7649 1.6841 0.7989 0.8097 0.7662 1.6962 0.7618 1.6081 0.8160 1.6269 0.8064 1.6879 0.7658 0.8005 1.6034 0.8168 0.8205 1.5918 0.8292 0.8176 1.5866 0.8212 0.8267 0.8290 0.8013 0.7742 1.6812 0.7649 1.6841 0.7989 0.8097 0.7662 1.6962 0.7618 1.6081 0.8160 1.6269 0.8064 1.6879 0.7658 0.8005 1.6034 0.8168 0.8205 1.5918 0.8292 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7044 0.6753 0.1622 0.1166 0.1528 0.6816 0.1478 0.6106 0.1887 0.7760 0.7625 0.6223 0.1488 0.1089 0.6466 0.7640 0.1157 0.1230 0.1478 0.1843 0.7601 0.1350 0.6905 0.1264 0.6699 0.7642 0.6458 0.7084 0.7053 0.6671 0.6941 0 1 0 2 0 25 1 18 2 16 3 14 3 21 4 12 4 14 5 16 6 7 6 10 6 20 6 22 8 9 8 11 8 23 8 26 9 12 10 24 12 13 12 17 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010757177 -686.524867284362 -0.81041 -0.18176 -0.99217 0.45006 -0.09726 0.35280 0.15073 0.02134 0.17206 1.06700 2.71209 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:1.7712,.2878,-1.9355;1.8725,-.4125,-1.2677;.9629,.0375,-2.431;-.9329,-1.4376,1.6292;-1.6128,-1.3108,-.3071;-.8551,.4023,-3.6328;1.6921,.6053,1.9248;2.4671,.9469,2.3815;-1.7387,1.5747,.4268;-1.9359,.7942,-.1377;1.4723,1.2656,1.2184;-2.4892,2.1685,.3301;-2.0389,-.7178,-.9833;-2.9421,-1.036,-1.083;-.8389,-2.1175,.9305;.0997,-2.0485,.6705;-.5441,-.4225,-3.2479;-1.1194,-.5607,-2.4667;1.8185,-1.5287,.2527;2.5435,-2.1277,.4564;1.8795,-.8045,.9155;-.9818,.0597,2.706;-.0315,.2542,2.6331;-1.3753,.6401,2.0306;.9506,2.1789,-.1125;1.2145,1.5538,-.824;-.0115,2.0557,-.0111; 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 614.9116792767 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 3.182e-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 0.011 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" 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:1.7712,.2878,-1.9355;1.8725,-.4125,-1.2677;.9629,.0375,-2.431;-.9329,-1.4376,1.6292;-1.6128,-1.3108,-.3071;-.8551,.4023,-3.6328;1.6921,.6053,1.9248;2.4671,.9469,2.3815;-1.7387,1.5747,.4268;-1.9359,.7942,-.1377;1.4723,1.2656,1.2184;-2.4892,2.1685,.3301;-2.0389,-.7178,-.9833;-2.9421,-1.036,-1.083;-.8389,-2.1175,.9305;.0997,-2.0485,.6705;-.5441,-.4225,-3.2479;-1.1194,-.5607,-2.4667;1.8185,-1.5287,.2527;2.5435,-2.1277,.4564;1.8795,-.8045,.9155;-.9818,.0597,2.706;-.0315,.2542,2.6331;-1.3753,.6401,2.0306;.9506,2.1789,-.1125;1.2145,1.5538,-.824;-.0115,2.0557,-.0111; 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 1938 GEPOL Volume 1040.1080 GEPOL Surface-area 812.0279 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59773378 614.91167928 -1301.50941305 -2172.04382097 870.53440792 -0.07320665 -1368.86169719 682.26396341 2.00635204 45.000056539025 45.000056539025 90.000113078049 -45.098686127467 -4.025053112349 -49.123739239816 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 -530.4123 -530.3220 -530.2928 -530.2788 -530.0243 -529.9178 -529.8615 -529.7745 -529.7047 -30.6259 -30.4426 -30.2060 -30.0861 -29.9923 -29.8548 -29.7110 -29.4966 -29.3247 -16.3827 -16.3400 -15.9933 -15.9367 -15.8888 -15.7453 -15.6493 -15.5803 -15.5303 -13.3426 -13.1361 -12.8129 -12.5094 -12.3600 -12.1496 -11.9179 -11.7388 -11.3447 -10.2899 -10.2181 -10.1244 -10.0929 -9.9172 -9.8976 -9.7941 -9.7614 -9.6533 2.8054 3.9531 4.3116 4.8614 5.0642 5.7179 6.0436 7.0465 7.4548 7.8607 8.5205 8.6684 9.1106 9.1768 9.3557 9.6303 9.8472 10.0539 22.3235 22.5907 22.8751 23.1433 23.4291 23.7869 24.1028 24.4598 24.8449 25.1467 25.4234 25.6805 25.7756 26.3233 26.8798 27.0288 27.3240 27.5429 27.8401 28.0595 28.3439 28.6707 29.5611 29.8243 30.0445 30.5285 30.7643 31.0875 31.3790 31.9121 32.0724 32.1349 32.5368 32.5893 33.3084 33.5547 33.9778 34.5258 35.2363 35.7361 37.8206 38.3605 38.6879 39.4056 40.4249 46.1501 47.1965 48.0344 48.1407 48.2463 48.2534 48.3071 48.3859 48.4387 48.4964 48.5806 48.6351 48.6796 48.7496 48.8094 48.8271 48.9188 48.9793 49.0779 49.1399 49.3109 49.4206 49.5430 49.9993 50.2092 51.3851 52.2207 52.7621 53.1479 53.3687 53.4489 53.7569 54.7296 55.0748 55.3402 56.2101 67.8965 68.5865 69.1467 69.3357 69.4252 70.0124 70.2309 70.3437 71.3272 73.6807 73.8810 74.1495 74.5002 74.7302 74.9110 75.1051 75.3399 75.8416 686.4022 688.6769 692.1513 693.1712 693.5461 694.7303 695.2678 696.3611 696.6495 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 -0.948911 0.446670 0.448947 0.445646 0.474100 0.457895 -0.901277 0.469760 -0.897383 0.471397 0.465775 0.468267 -0.897946 0.472124 -0.938790 0.454555 -0.914506 0.465152 -0.895003 0.468735 0.469929 -0.934880 0.450434 0.448095 -0.949095 0.447933 0.452378 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 8.9489 0.5533 0.5511 0.5544 0.5259 0.5421 8.9013 0.5302 8.8974 0.5286 0.5342 0.5317 8.8979 0.5279 8.9388 0.5454 8.9145 0.5348 8.8950 0.5313 0.5301 8.9349 0.5496 0.5519 8.9491 0.5521 0.5476 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 -0.9489 0.4467 0.4489 0.4456 0.4741 0.4579 -0.9013 0.4698 -0.8974 0.4714 0.4658 0.4683 -0.8979 0.4721 -0.9388 0.4546 -0.9145 0.4652 -0.8950 0.4687 0.4699 -0.9349 0.4504 0.4481 -0.9491 0.4479 0.4524 1.5866 0.8212 0.8267 0.8290 0.8013 0.7742 1.6812 0.7649 1.6841 0.7989 0.8097 0.7662 1.6962 0.7618 1.6081 0.8159 1.6270 0.8064 1.6879 0.7658 0.8006 1.6034 0.8168 0.8204 1.5918 0.8292 0.8176 1.5866 0.8212 0.8267 0.8290 0.8013 0.7742 1.6812 0.7649 1.6841 0.7989 0.8097 0.7662 1.6962 0.7618 1.6081 0.8159 1.6270 0.8064 1.6879 0.7658 0.8006 1.6034 0.8168 0.8204 1.5918 0.8292 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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