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:2.2342,-1.1068,-.2126;2.4289,-.1537,-.073;3.0657,-1.5178,-.4669;-2.7012,.4421,-.1556;-2.4374,-1.5778,.3122;-.6897,-1.7254,-1.1145;2.4813,1.5498,.241;2.0306,2.0183,-.5009;-1.1144,1.1706,-.7147;-.7657,.345,-1.1221;3.3177,2.0029,.3827;-.7317,1.1709,.1941;-1.7749,-2.305,.2901;-2.2761,-3.1256,.2644;-3.4062,-.1153,.2371;-3.4286,.1577,1.1624;-.1231,-1.2016,-1.7086;.7473,-1.1972,-1.2668;1.0043,2.6712,-1.7285;1.2603,2.1979,-2.5268;.1766,2.2334,-1.4396;.4124,-1.6239,1.909;-.368,-1.9324,1.4127;1.1203,-1.5852,1.2429;.075,1.1265,1.7585;.9507,1.3785,1.4233;.1469,.1563,1.8853; 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 613.1942368012 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 3.326e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.2342,-1.1068,-.2126;2.4289,-.1537,-.073;3.0657,-1.5178,-.4669;-2.7012,.4421,-.1556;-2.4374,-1.5778,.3122;-.6897,-1.7254,-1.1145;2.4813,1.5498,.241;2.0306,2.0183,-.5009;-1.1144,1.1706,-.7147;-.7657,.345,-1.1221;3.3177,2.0029,.3827;-.7317,1.1709,.1941;-1.7749,-2.305,.2901;-2.2761,-3.1256,.2644;-3.4062,-.1153,.2371;-3.4286,.1577,1.1624;-.1231,-1.2016,-1.7086;.7473,-1.1972,-1.2668;1.0043,2.6712,-1.7285;1.2603,2.1979,-2.5268;.1766,2.2334,-1.4396;.4124,-1.6239,1.909;-.368,-1.9324,1.4127;1.1203,-1.5852,1.2429;.075,1.1265,1.7585;.9507,1.3785,1.4233;.1469,.1563,1.8853; 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 1945 GEPOL Volume 1045.9641 GEPOL Surface-area 823.2391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59619933 613.19423680 -1299.79043613 -2168.40505040 868.61461427 -0.07155933 -1368.83988684 682.24368751 2.00637970 44.999910431767 44.999910431767 89.999820863535 -45.093828152861 -4.023198183109 -49.117026335969 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 -530.3242 -530.2828 -530.2753 -530.2007 -530.1987 -530.0128 -529.8433 -529.8254 -529.8212 -30.5837 -30.4103 -30.2410 -30.0391 -29.9780 -29.9499 -29.7952 -29.4997 -29.3818 -16.3746 -16.2022 -16.1268 -15.9062 -15.7626 -15.7567 -15.6911 -15.5977 -15.5576 -13.5106 -12.9806 -12.6115 -12.5797 -12.4087 -12.0994 -12.0489 -11.8361 -11.3007 -10.2472 -10.1979 -10.1581 -10.1129 -10.0722 -9.8481 -9.8218 -9.7707 -9.7171 2.7419 3.8537 4.3664 4.9050 5.0586 5.6471 6.1809 6.7017 7.4681 7.9998 8.3345 8.5214 8.8440 9.3035 9.4028 9.4641 9.6479 9.7444 22.2328 22.6291 23.0041 23.2660 23.6150 23.9541 24.2665 24.3500 24.5694 25.1957 25.4119 25.5666 25.7157 26.0011 26.7184 27.0430 27.1339 27.3726 27.9724 28.0382 28.3549 28.7508 29.1667 29.3500 29.9904 30.2271 30.5742 31.3717 31.4112 31.6684 32.2475 32.3622 32.5047 32.9140 33.1076 33.7185 34.6221 34.7160 35.3812 37.1090 37.6090 37.9927 38.6754 39.6845 40.2196 46.7558 47.2084 48.0496 48.1671 48.2446 48.3177 48.3806 48.4092 48.5237 48.5382 48.5507 48.6158 48.7282 48.7398 48.7736 48.8187 48.8437 49.0009 49.0816 49.1970 49.3081 49.4496 49.4770 49.7809 50.3245 50.8993 51.3683 52.5606 53.1500 53.7038 54.2568 54.4290 54.4835 54.8854 55.1779 56.1750 67.5813 67.9672 68.5331 69.0723 69.2988 69.4543 69.9411 70.8675 71.6251 73.2593 73.3899 73.9278 73.9544 74.2951 74.6991 74.8690 75.4861 75.7091 687.3605 687.7148 691.4846 692.1450 694.1240 694.7655 695.2209 695.4885 696.9887 -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 -0.898918 0.472454 0.469079 0.458792 0.464676 0.450781 -0.899292 0.468126 -0.936250 0.451148 0.471050 0.452153 -0.897566 0.469388 -0.904889 0.460910 -0.941674 0.452773 -0.905424 0.461844 0.459517 -0.940257 0.453753 0.450253 -0.937902 0.449042 0.446433 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 8.8989 0.5275 0.5309 0.5412 0.5353 0.5492 8.8993 0.5319 8.9362 0.5489 0.5290 0.5478 8.8976 0.5306 8.9049 0.5391 8.9417 0.5472 8.9054 0.5382 0.5405 8.9403 0.5462 0.5497 8.9379 0.5510 0.5536 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 -0.8989 0.4725 0.4691 0.4588 0.4647 0.4508 -0.8993 0.4681 -0.9362 0.4511 0.4710 0.4522 -0.8976 0.4694 -0.9049 0.4609 -0.9417 0.4528 -0.9054 0.4618 0.4595 -0.9403 0.4538 0.4503 -0.9379 0.4490 0.4464 1.6816 0.7988 0.7655 0.8130 0.8090 0.8179 1.6818 0.8053 1.6459 0.8259 0.7638 0.8249 1.6821 0.7651 1.6405 0.7722 1.6002 0.8191 1.6408 0.7714 0.8131 1.6002 0.8169 0.8176 1.6023 0.8157 0.8302 1.6816 0.7988 0.7655 0.8130 0.8090 0.8179 1.6818 0.8053 1.6459 0.8259 0.7638 0.8249 1.6821 0.7651 1.6405 0.7722 1.6002 0.8191 1.6408 0.7714 0.8131 1.6002 0.8169 0.8176 1.6023 0.8157 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6476 0.7630 0.1261 0.1103 0.1463 0.1363 0.6761 0.6457 0.1606 0.1179 0.6989 0.6376 0.7613 0.1014 0.1651 0.6564 0.6530 0.1397 0.1654 0.1671 0.7627 0.1201 0.7730 0.6913 0.7721 0.6724 0.6958 0.7053 0.1561 0.7140 0.6753 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 25 7 18 8 9 8 11 8 20 9 16 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011022821 -686.523722822661 1.88882 0.18970 2.07852 -0.86847 0.01117 -0.85730 -0.44013 -0.11131 -0.55143 2.31501 5.88430 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:2.2346,-1.1071,-.2127;2.4307,-.1545,-.0709;3.0654,-1.518,-.4693;-2.6967,.4363,-.1508;-2.4404,-1.5789,.3013;-.69,-1.7259,-1.1122;2.4804,1.5508,.2408;2.0316,2.0143,-.505;-1.115,1.1709,-.7112;-.7588,.3495,-1.1213;3.3179,2.0034,.3794;-.7295,1.1712,.1962;-1.7761,-2.3048,.2937;-2.2757,-3.1263,.2657;-3.4061,-.1164,.2367;-3.4368,.1589,1.159;-.125,-1.2011,-1.7072;.7462,-1.198,-1.2671;1.0026,2.6733,-1.7271;1.2611,2.2049,-2.5273;.1777,2.2283,-1.4419;.4131,-1.6249,1.9107;-.3686,-1.9291,1.4141;1.1188,-1.5839,1.2426;.0755,1.1259,1.76;.95,1.3792,1.4226;.1485,.1558,1.8862; 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 613.1869065342 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 3.327e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2346,-1.1071,-.2127;2.4307,-.1545,-.0709;3.0654,-1.518,-.4693;-2.6967,.4363,-.1508;-2.4404,-1.5789,.3013;-.69,-1.7259,-1.1122;2.4804,1.5508,.2408;2.0316,2.0143,-.505;-1.115,1.1709,-.7112;-.7588,.3495,-1.1213;3.3179,2.0034,.3794;-.7295,1.1712,.1962;-1.7761,-2.3048,.2937;-2.2757,-3.1263,.2657;-3.4061,-.1164,.2367;-3.4368,.1589,1.159;-.125,-1.2011,-1.7072;.7462,-1.198,-1.2671;1.0026,2.6733,-1.7271;1.2611,2.2049,-2.5273;.1777,2.2283,-1.4419;.4131,-1.6249,1.9107;-.3686,-1.9291,1.4141;1.1188,-1.5839,1.2426;.0755,1.1259,1.76;.95,1.3792,1.4226;.1485,.1558,1.8862; 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 1945 GEPOL Volume 1046.0566 GEPOL Surface-area 823.3299 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59619606 613.18690653 -1299.78310259 -2168.37813963 868.59503704 -0.07178536 -1368.84803541 682.25183935 2.00636767 44.999906479602 44.999906479602 89.999812959204 -45.094874655023 -4.023269620451 -49.118144275475 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 -530.3237 -530.2806 -530.2760 -530.2004 -530.1894 -530.0175 -529.8446 -529.8272 -529.8234 -30.5865 -30.4166 -30.2440 -30.0404 -29.9888 -29.9529 -29.7985 -29.5028 -29.3845 -16.3725 -16.2062 -16.1255 -15.9078 -15.7715 -15.7543 -15.6901 -15.5968 -15.5591 -13.5107 -12.9826 -12.6188 -12.5827 -12.4111 -12.1041 -12.0489 -11.8369 -11.3063 -10.2480 -10.1966 -10.1598 -10.1090 -10.0763 -9.8554 -9.8253 -9.7695 -9.7205 2.7425 3.8571 4.3671 4.9119 5.0602 5.6466 6.1824 6.7031 7.4763 7.9975 8.3399 8.5422 8.8481 9.3090 9.4066 9.4682 9.6500 9.7411 22.2244 22.6290 23.0145 23.2716 23.6125 23.9530 24.2639 24.3463 24.5661 25.1987 25.4362 25.5758 25.7220 26.0049 26.7282 27.0502 27.1416 27.3738 27.9758 28.0376 28.3545 28.7561 29.1613 29.3514 30.0060 30.2394 30.5719 31.3748 31.4130 31.6860 32.2434 32.3773 32.5101 32.9217 33.1187 33.7181 34.6237 34.7185 35.3790 37.1038 37.6226 37.9889 38.6956 39.6964 40.2306 46.7516 47.2295 48.0462 48.1637 48.2446 48.3148 48.3787 48.4066 48.5242 48.5399 48.5527 48.6156 48.7247 48.7423 48.7750 48.8159 48.8395 49.0012 49.0807 49.1946 49.3022 49.4490 49.4808 49.7837 50.3206 50.8954 51.3670 52.5753 53.1514 53.6929 54.2662 54.4244 54.4813 54.8956 55.1751 56.1790 67.6547 68.0422 68.5600 69.0632 69.3226 69.4478 69.9378 70.8700 71.6343 73.3394 73.4085 73.9264 73.9406 74.3000 74.6978 74.8705 75.5136 75.6855 687.3786 687.7255 691.4983 692.1652 694.1423 694.7704 695.2251 695.4980 696.9954 -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 -0.898865 0.472382 0.469068 0.458996 0.464848 0.450633 -0.899239 0.468043 -0.936264 0.451220 0.471051 0.452176 -0.897811 0.469306 -0.905217 0.460896 -0.941392 0.452780 -0.905281 0.461829 0.459391 -0.940202 0.453763 0.450188 -0.937827 0.449134 0.446392 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 8.8989 0.5276 0.5309 0.5410 0.5352 0.5494 8.8992 0.5320 8.9363 0.5488 0.5289 0.5478 8.8978 0.5307 8.9052 0.5391 8.9414 0.5472 8.9053 0.5382 0.5406 8.9402 0.5462 0.5498 8.9378 0.5509 0.5536 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 -0.8989 0.4724 0.4691 0.4590 0.4648 0.4506 -0.8992 0.4680 -0.9363 0.4512 0.4711 0.4522 -0.8978 0.4693 -0.9052 0.4609 -0.9414 0.4528 -0.9053 0.4618 0.4594 -0.9402 0.4538 0.4502 -0.9378 0.4491 0.4464 1.6816 0.7988 0.7655 0.8130 0.8088 0.8181 1.6818 0.8054 1.6459 0.8257 0.7638 0.8248 1.6817 0.7652 1.6400 0.7722 1.6006 0.8190 1.6410 0.7714 0.8132 1.6003 0.8170 0.8176 1.6024 0.8156 0.8303 1.6816 0.7988 0.7655 0.8130 0.8088 0.8181 1.6818 0.8054 1.6459 0.8257 0.7638 0.8248 1.6817 0.7652 1.6400 0.7722 1.6006 0.8190 1.6410 0.7714 0.8132 1.6003 0.8170 0.8176 1.6024 0.8156 0.8303 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6479 0.7630 0.1260 0.1102 0.1461 0.1367 0.6756 0.6454 0.1607 0.1178 0.6991 0.6377 0.7613 0.1014 0.1651 0.6563 0.6528 0.1398 0.1654 0.1674 0.7628 0.1201 0.7731 0.6914 0.7722 0.6725 0.6959 0.7054 0.1561 0.7139 0.6754 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 25 7 18 8 9 8 11 8 20 9 16 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011022995 -686.523727012702 1.90047 0.19007 2.09054 -0.87039 0.01293 -0.85746 -0.47134 -0.11095 -0.58229 2.33338 5.93098 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:2.2346,-1.1071,-.2127;2.4307,-.1545,-.0709;3.0654,-1.518,-.4693;-2.6967,.4363,-.1508;-2.4404,-1.5789,.3013;-.69,-1.7259,-1.1122;2.4804,1.5508,.2408;2.0316,2.0143,-.505;-1.115,1.1709,-.7112;-.7588,.3495,-1.1213;3.3179,2.0034,.3794;-.7295,1.1712,.1962;-1.7761,-2.3048,.2937;-2.2757,-3.1263,.2657;-3.4061,-.1164,.2367;-3.4368,.1589,1.159;-.125,-1.2011,-1.7072;.7462,-1.198,-1.2671;1.0026,2.6733,-1.7271;1.2611,2.2049,-2.5273;.1777,2.2283,-1.4419;.4131,-1.6249,1.9107;-.3686,-1.9291,1.4141;1.1188,-1.5839,1.2426;.0755,1.1259,1.76;.95,1.3792,1.4226;.1485,.1558,1.8862; 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 613.1869065342 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 3.327e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 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:2.2346,-1.1071,-.2127;2.4307,-.1545,-.0709;3.0654,-1.518,-.4693;-2.6967,.4363,-.1508;-2.4404,-1.5789,.3013;-.69,-1.7259,-1.1122;2.4804,1.5508,.2408;2.0316,2.0143,-.505;-1.115,1.1709,-.7112;-.7588,.3495,-1.1213;3.3179,2.0034,.3794;-.7295,1.1712,.1962;-1.7761,-2.3048,.2937;-2.2757,-3.1263,.2657;-3.4061,-.1164,.2367;-3.4368,.1589,1.159;-.125,-1.2011,-1.7072;.7462,-1.198,-1.2671;1.0026,2.6733,-1.7271;1.2611,2.2049,-2.5273;.1777,2.2283,-1.4419;.4131,-1.6249,1.9107;-.3686,-1.9291,1.4141;1.1188,-1.5839,1.2426;.0755,1.1259,1.76;.95,1.3792,1.4226;.1485,.1558,1.8862; 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 1945 GEPOL Volume 1046.0566 GEPOL Surface-area 823.3299 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59618510 613.18690653 -1299.78309164 -2168.37754679 868.59445515 -0.07178557 -1368.84728512 682.25110002 2.00636875 44.999906478093 44.999906478093 89.999812956186 -45.094853361428 -4.023268939405 -49.118122300833 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3243 -530.2815 -530.2762 -530.2013 -530.1776 -530.0178 -529.8443 -529.8282 -529.8235 -30.5862 -30.4151 -30.2438 -30.0406 -29.9861 -29.9529 -29.7983 -29.5027 -29.3844 -16.3724 -16.2057 -16.1252 -15.9066 -15.7697 -15.7544 -15.6895 -15.5969 -15.5591 -13.5108 -12.9826 -12.6176 -12.5823 -12.4113 -12.1030 -12.0490 -11.8371 -11.3063 -10.2480 -10.1968 -10.1592 -10.1080 -10.0746 -9.8543 -9.8254 -9.7696 -9.7206 2.7428 3.8576 4.3675 4.9128 5.0604 5.6472 6.1825 6.7032 7.4766 7.9976 8.3406 8.5427 8.8480 9.3093 9.4069 9.4681 9.6499 9.7410 22.2249 22.6290 23.0147 23.2723 23.6127 23.9533 24.2644 24.3467 24.5662 25.1990 25.4376 25.5761 25.7227 26.0052 26.7286 27.0502 27.1420 27.3744 27.9765 28.0383 28.3549 28.7560 29.1612 29.3516 30.0061 30.2393 30.5728 31.3749 31.4129 31.6869 32.2438 32.3782 32.5102 32.9225 33.1195 33.7181 34.6242 34.7187 35.3791 37.1042 37.6228 37.9890 38.6955 39.6964 40.2311 46.7517 47.2304 48.0467 48.1651 48.2450 48.3148 48.3796 48.4066 48.5247 48.5399 48.5528 48.6158 48.7247 48.7422 48.7753 48.8172 48.8394 49.0012 49.0808 49.1949 49.3044 49.4495 49.4806 49.7841 50.3209 50.8954 51.3673 52.5754 53.1514 53.6934 54.2663 54.4249 54.4814 54.8957 55.1750 56.1789 67.6569 68.0434 68.5600 69.0632 69.3227 69.4476 69.9378 70.8700 71.6342 73.3401 73.4106 73.9266 73.9409 74.3004 74.6979 74.8705 75.5135 75.6854 687.3784 687.7282 691.4985 692.1666 694.1457 694.7700 695.2252 695.4979 696.9955 -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 -0.898868 0.472378 0.469069 0.458931 0.464826 0.450629 -0.899243 0.468052 -0.936282 0.451214 0.471044 0.452187 -0.897847 0.469310 -0.905066 0.460863 -0.941390 0.452779 -0.905293 0.461840 0.459388 -0.940200 0.453773 0.450189 -0.937820 0.449137 0.446401 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 8.8989 0.5276 0.5309 0.5411 0.5352 0.5494 8.8992 0.5319 8.9363 0.5488 0.5290 0.5478 8.8978 0.5307 8.9051 0.5391 8.9414 0.5472 8.9053 0.5382 0.5406 8.9402 0.5462 0.5498 8.9378 0.5509 0.5536 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 -0.8989 0.4724 0.4691 0.4589 0.4648 0.4506 -0.8992 0.4681 -0.9363 0.4512 0.4710 0.4522 -0.8978 0.4693 -0.9051 0.4609 -0.9414 0.4528 -0.9053 0.4618 0.4594 -0.9402 0.4538 0.4502 -0.9378 0.4491 0.4464 1.6816 0.7988 0.7655 0.8131 0.8088 0.8181 1.6818 0.8054 1.6459 0.8257 0.7638 0.8248 1.6817 0.7652 1.6402 0.7722 1.6006 0.8190 1.6410 0.7714 0.8132 1.6003 0.8169 0.8176 1.6024 0.8156 0.8303 1.6816 0.7988 0.7655 0.8131 0.8088 0.8181 1.6818 0.8054 1.6459 0.8257 0.7638 0.8248 1.6817 0.7652 1.6402 0.7722 1.6006 0.8190 1.6410 0.7714 0.8132 1.6003 0.8169 0.8176 1.6024 0.8156 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6479 0.7630 0.1260 0.1102 0.1461 0.1367 0.6757 0.6454 0.1608 0.1178 0.6991 0.6377 0.7613 0.1014 0.1651 0.6563 0.6528 0.1398 0.1654 0.1674 0.7628 0.1200 0.7732 0.6914 0.7722 0.6725 0.6959 0.7054 0.1561 0.7139 0.6753 0 1 0 2 0 17 0 23 1 6 3 8 3 14 4 12 4 14 5 12 5 16 6 7 6 10 6 25 7 18 8 9 8 11 8 20 9 16 11 24 12 13 12 22 14 15 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011022995 -686.523716059583 1.90047 0.18993 2.09040 -0.87039 0.01302 -0.85738 -0.47134 -0.11070 -0.58204 2.33316 5.93041