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:.9265,-1.2632,-1.7511;.8033,-1.7336,-.9084;.0819,-.8099,-1.9237;-2.1717,.209,-.4441;3.285,.7347,-1.5069;-.9114,-2.2917,1.183;1.6495,.188,1.5702;2.0921,.4697,.7515;-1.2584,.3959,-2.0081;-.7212,1.1861,-1.7201;.8743,.772,1.6543;-1.6998,.6492,-2.8187;2.4646,.7288,-1.0145;1.9345,-.0472,-1.3541;-2.4421,.2433,.4897;-2.3462,-.6701,.8224;-1.851,-2.2378,1.4431;-1.878,-2.3355,2.3958;.2384,2.3535,-1.0914;-.0307,2.3299,-.1558;1.1204,1.9443,-1.1129;.8111,-2.1797,.8581;1.4628,-2.8183,1.1484;1.123,-1.2882,1.1888;-.5837,1.7799,1.4754;-1.3206,1.1893,1.1404;-.9821,2.3697,2.115; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 624.8054931953 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.952e-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:.9265,-1.2632,-1.7511;.8033,-1.7336,-.9084;.0819,-.8099,-1.9237;-2.1717,.209,-.4441;3.285,.7347,-1.5069;-.9114,-2.2917,1.183;1.6495,.188,1.5702;2.0921,.4697,.7515;-1.2584,.3959,-2.0081;-.7212,1.1861,-1.7201;.8743,.772,1.6543;-1.6998,.6492,-2.8187;2.4646,.7288,-1.0145;1.9345,-.0472,-1.3541;-2.4421,.2433,.4897;-2.3462,-.6701,.8224;-1.851,-2.2378,1.4431;-1.878,-2.3355,2.3958;.2384,2.3535,-1.0914;-.0307,2.3299,-.1558;1.1204,1.9443,-1.1129;.8111,-2.1797,.8581;1.4628,-2.8183,1.1484;1.123,-1.2882,1.1888;-.5837,1.7799,1.4754;-1.3206,1.1893,1.1404;-.9821,2.3697,2.115; 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 1918 GEPOL Volume 1022.3755 GEPOL Surface-area 793.1841 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59822460 624.80549320 -1311.40371780 -2192.17293061 880.76921281 -0.05706851 -1368.98712690 682.38890230 2.00616851 45.000052854324 45.000052854324 90.000105708648 -45.120310102860 -4.032555984577 -49.152866087437 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 -530.1752 -530.1636 -530.1207 -530.1099 -529.9827 -529.9097 -529.8922 -529.8791 -529.8139 -30.6138 -30.3258 -30.2586 -30.1214 -29.9438 -29.8309 -29.6989 -29.5068 -29.3367 -16.3891 -16.2934 -16.2023 -16.0918 -15.9759 -15.8374 -15.7753 -15.6790 -15.6112 -13.7527 -13.1486 -12.7758 -12.5172 -12.3171 -11.8096 -11.7627 -11.7475 -11.0413 -10.1423 -10.1125 -10.0574 -10.0128 -9.9884 -9.8815 -9.8393 -9.8176 -9.7600 2.9853 4.1981 4.4519 4.5546 5.1141 6.5625 6.5886 6.8295 6.8483 8.4778 8.8376 9.1929 9.2927 9.5262 9.6775 10.0103 10.2147 10.3094 22.2436 22.6841 23.0399 23.1826 23.5738 23.7939 24.1335 24.1620 24.6338 24.9300 25.0070 25.2560 25.3813 25.8656 26.3409 26.8135 27.0448 27.3871 27.9464 28.1068 28.4173 28.7477 29.2561 30.3133 30.4577 30.9748 31.3529 31.4921 31.6109 32.1224 32.3467 32.8900 32.9624 33.5356 33.7623 34.2028 34.6171 34.8644 35.4510 35.8851 37.4165 38.5105 38.5771 38.9402 39.5449 46.1766 47.2881 48.0059 48.2109 48.3376 48.3508 48.4677 48.4844 48.5320 48.5581 48.6202 48.6665 48.7099 48.7557 48.7694 48.8494 48.9157 49.0074 49.0387 49.1640 49.2327 49.3437 49.4303 50.0157 50.5960 51.3125 52.3201 52.9770 53.1279 53.9969 54.1051 54.4264 54.5543 54.6840 54.9081 55.3157 68.5039 69.1519 69.6120 70.1002 70.3174 70.4395 70.7318 70.8557 71.2974 74.3430 74.8186 75.0322 75.3890 75.5868 75.9024 76.0624 76.6898 76.9842 686.5493 689.0471 692.2030 693.2077 694.7017 695.0947 696.0719 696.8498 697.1440 -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 -0.941977 0.457099 0.457625 0.455783 0.465882 0.465286 -0.942748 0.457296 -0.906121 0.468237 0.461556 0.466195 -0.911767 0.466953 -0.949106 0.458613 -0.917219 0.458840 -0.940884 0.457120 0.456830 -0.908175 0.466708 0.471826 -0.910910 0.471178 0.465881 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 8.9420 0.5429 0.5424 0.5442 0.5341 0.5347 8.9427 0.5427 8.9061 0.5318 0.5384 0.5338 8.9118 0.5330 8.9491 0.5414 8.9172 0.5412 8.9409 0.5429 0.5432 8.9082 0.5333 0.5282 8.9109 0.5288 0.5341 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 -0.9420 0.4571 0.4576 0.4558 0.4659 0.4653 -0.9427 0.4573 -0.9061 0.4682 0.4616 0.4662 -0.9118 0.4670 -0.9491 0.4586 -0.9172 0.4588 -0.9409 0.4571 0.4568 -0.9082 0.4667 0.4718 -0.9109 0.4712 0.4659 1.6057 0.8142 0.8144 0.8146 0.7689 0.8078 1.6073 0.8137 1.6760 0.8057 0.8118 0.7681 1.6665 0.8075 1.5975 0.8177 1.6218 0.7747 1.6077 0.8148 0.8153 1.6754 0.7672 0.8031 1.6718 0.8037 0.7683 1.6057 0.8142 0.8144 0.8146 0.7689 0.8078 1.6073 0.8137 1.6760 0.8057 0.8118 0.7681 1.6665 0.8075 1.5975 0.8177 1.6218 0.7747 1.6077 0.8148 0.8153 1.6754 0.7672 0.8031 1.6718 0.8037 0.7683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6843 0.6820 0.1908 0.1295 0.1320 0.1300 0.6845 0.7647 0.6688 0.1354 0.6873 0.6771 0.1935 0.1242 0.6101 0.7651 0.1908 0.1334 0.6106 0.1291 0.6677 0.1973 0.1504 0.7742 0.6818 0.6852 0.1322 0.7644 0.6040 0.6019 0.7649 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.011063635 -686.522106685030 0.67081 0.05748 0.72829 -0.13179 -0.06355 -0.19533 0.42636 0.04378 0.47014 0.88859 2.25861 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:.9342,-1.2877,-1.7897;.8383,-1.715,-.9149;.0986,-.7992,-1.9308;-2.1745,.2215,-.4317;3.291,.7413,-1.5031;-.9027,-2.2993,1.2274;1.6676,.1988,1.5996;2.0912,.4507,.7568;-1.2616,.3997,-1.9974;-.7138,1.1906,-1.7334;.8718,.7652,1.6561;-1.7022,.6391,-2.8181;2.4579,.7278,-1.0234;1.9461,-.0578,-1.3653;-2.4754,.2367,.4975;-2.306,-.6697,.839;-1.8611,-2.2729,1.4306;-1.9157,-2.3137,2.3909;.2398,2.3895,-1.1014;-.0371,2.329,-.1656;1.1079,1.9424,-1.1295;.8014,-2.1657,.853;1.4379,-2.8274,1.1412;1.1391,-1.2882,1.1931;-.5915,1.7729,1.4699;-1.3398,1.1866,1.1571;-.971,2.3732,2.1185; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 621.7248394272 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 3.022e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 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:.9342,-1.2877,-1.7897;.8383,-1.715,-.9149;.0986,-.7992,-1.9308;-2.1745,.2215,-.4317;3.291,.7413,-1.5031;-.9027,-2.2993,1.2274;1.6676,.1988,1.5996;2.0912,.4507,.7568;-1.2616,.3997,-1.9974;-.7138,1.1906,-1.7334;.8718,.7652,1.6561;-1.7022,.6391,-2.8181;2.4579,.7278,-1.0234;1.9461,-.0578,-1.3653;-2.4754,.2367,.4975;-2.306,-.6697,.839;-1.8611,-2.2729,1.4306;-1.9157,-2.3137,2.3909;.2398,2.3895,-1.1014;-.0371,2.329,-.1656;1.1079,1.9424,-1.1295;.8014,-2.1657,.853;1.4379,-2.8274,1.1412;1.1391,-1.2882,1.1931;-.5915,1.7729,1.4699;-1.3398,1.1866,1.1571;-.971,2.3732,2.1185; 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 1918 GEPOL Volume 1027.5575 GEPOL Surface-area 798.7048 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59996926 621.72483943 -1308.32480868 -2185.86220355 877.53739487 -0.06089272 -1368.85605133 682.25608208 2.00636695 45.000027392659 45.000027392659 90.000054785318 -45.101151012297 -4.029911509425 -49.131062521722 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 -530.2434 -530.2149 -530.1556 -530.1529 -530.0193 -529.9392 -529.9113 -529.9045 -529.8298 -30.5781 -30.3130 -30.2273 -30.1021 -29.9311 -29.7900 -29.6744 -29.4819 -29.3197 -16.3065 -16.2173 -16.1502 -16.0327 -15.9003 -15.7829 -15.7091 -15.6306 -15.5760 -13.7013 -13.1125 -12.7891 -12.5204 -12.3230 -11.8644 -11.8153 -11.7757 -11.1157 -10.1401 -10.1198 -10.0787 -10.0309 -9.9574 -9.8821 -9.8446 -9.8233 -9.7733 2.9137 4.1470 4.3810 4.4940 5.0544 6.5032 6.5680 6.7602 6.7757 8.4270 8.7559 9.0495 9.1746 9.4503 9.5949 9.8969 10.1298 10.1973 22.3323 22.7532 23.0388 23.1558 23.6881 23.7941 24.1981 24.2372 24.6633 25.0087 25.0301 25.2382 25.4225 25.8801 26.3462 26.8913 27.0637 27.3798 27.9223 28.0257 28.4464 28.6930 29.1575 30.2402 30.3854 30.9513 31.2300 31.4783 31.5113 32.0823 32.3223 32.7989 32.9254 33.3390 33.5972 33.9543 34.5062 34.7413 35.2508 35.7812 37.5140 38.5733 38.9295 39.2781 39.8781 46.1679 47.2915 48.0560 48.2242 48.3244 48.3812 48.4401 48.4755 48.5346 48.5671 48.6235 48.6689 48.7097 48.7278 48.7756 48.8238 48.8949 48.9904 49.0482 49.1434 49.2001 49.3413 49.3963 49.9225 50.4891 51.2340 52.3700 52.8450 53.0844 53.9531 54.1841 54.3923 54.5484 54.6969 55.0182 55.4142 68.4301 69.0593 69.5004 69.9154 70.1171 70.2677 70.5079 70.7765 71.0341 74.2579 74.7271 74.7404 75.1199 75.3600 75.4492 75.5827 76.2850 76.4522 686.4664 688.9777 692.2126 693.2082 694.6444 695.2071 695.9790 696.7690 697.0394 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 -0.941961 0.455732 0.455977 0.454935 0.466769 0.464565 -0.941648 0.455961 -0.903506 0.466819 0.460495 0.467222 -0.909321 0.465454 -0.949257 0.455575 -0.915482 0.458193 -0.940825 0.455816 0.455772 -0.904499 0.467900 0.471415 -0.908920 0.470265 0.466555 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 8.9420 0.5443 0.5440 0.5451 0.5332 0.5354 8.9416 0.5440 8.9035 0.5332 0.5395 0.5328 8.9093 0.5345 8.9493 0.5444 8.9155 0.5418 8.9408 0.5442 0.5442 8.9045 0.5321 0.5286 8.9089 0.5297 0.5334 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 -0.9420 0.4557 0.4560 0.4549 0.4668 0.4646 -0.9416 0.4560 -0.9035 0.4668 0.4605 0.4672 -0.9093 0.4655 -0.9493 0.4556 -0.9155 0.4582 -0.9408 0.4558 0.4558 -0.9045 0.4679 0.4714 -0.9089 0.4703 0.4666 1.6056 0.8154 0.8156 0.8154 0.7681 0.8079 1.6087 0.8143 1.6793 0.8072 0.8123 0.7672 1.6689 0.8091 1.5967 0.8204 1.6251 0.7747 1.6079 0.8156 0.8158 1.6818 0.7660 0.8036 1.6738 0.8046 0.7677 1.6056 0.8154 0.8156 0.8154 0.7681 0.8079 1.6087 0.8143 1.6793 0.8072 0.8123 0.7672 1.6689 0.8091 1.5967 0.8204 1.6251 0.7747 1.6079 0.8156 0.8158 1.6818 0.7660 0.8036 1.6738 0.8046 0.7677 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6841 0.6837 0.1895 0.1309 0.1317 0.1301 0.6852 0.7641 0.6671 0.1387 0.6892 0.6781 0.1927 0.1232 0.6137 0.7644 0.1890 0.1332 0.6142 0.1288 0.6668 0.1964 0.1541 0.7754 0.6834 0.6861 0.1315 0.7636 0.6060 0.6046 0.7644 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010994491 -686.524349071484 0.77967 0.06561 0.84528 -0.10724 -0.07130 -0.17853 0.50760 0.04349 0.55109 1.02473 2.60466 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:.9489,-1.3179,-1.8264;.8651,-1.7109,-.9312;.1229,-.8048,-1.9507;-2.1872,.2263,-.4176;3.297,.7533,-1.4888;-.8979,-2.3065,1.2639;1.693,.2097,1.6273;2.1027,.4452,.7714;-1.2535,.3942,-1.9788;-.736,1.2047,-1.7234;.8842,.7638,1.6637;-1.6967,.6124,-2.8071;2.452,.7253,-1.0257;1.9526,-.0499,-1.3994;-2.5055,.2175,.5087;-2.2854,-.685,.8428;-1.8705,-2.3029,1.4206;-1.9471,-2.2774,2.3862;.2481,2.4237,-1.1118;-.0375,2.3377,-.1781;1.1043,1.949,-1.1383;.7822,-2.1448,.8385;1.399,-2.8262,1.1324;1.1319,-1.2832,1.2011;-.5923,1.7572,1.4609;-1.3594,1.1877,1.1687;-.944,2.3703,2.1174; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 619.3330879758 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 3.106e-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 0.010 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:.9489,-1.3179,-1.8264;.8651,-1.7109,-.9312;.1229,-.8048,-1.9507;-2.1872,.2263,-.4176;3.297,.7533,-1.4888;-.8979,-2.3065,1.2639;1.693,.2097,1.6273;2.1027,.4452,.7714;-1.2535,.3942,-1.9788;-.736,1.2047,-1.7234;.8842,.7638,1.6637;-1.6967,.6124,-2.8071;2.452,.7253,-1.0257;1.9526,-.0499,-1.3994;-2.5055,.2175,.5087;-2.2854,-.685,.8428;-1.8705,-2.3029,1.4206;-1.9471,-2.2774,2.3862;.2481,2.4237,-1.1118;-.0375,2.3377,-.1781;1.1043,1.949,-1.1383;.7822,-2.1448,.8385;1.399,-2.8262,1.1324;1.1319,-1.2832,1.2011;-.5923,1.7572,1.4609;-1.3594,1.1877,1.1687;-.944,2.3703,2.1174; 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 1934 GEPOL Volume 1031.8091 GEPOL Surface-area 803.5188 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.60012972 619.33308798 -1305.93321770 -2181.02030139 875.08708370 -0.06371151 -1368.77562894 682.17549922 2.00648606 44.999998122241 44.999998122241 89.999996244482 -45.088636370106 -4.027805707036 -49.116442077142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4390 48.5172 48.5675 48.6287 48.6495 48.7197 48.7220 48.7975 48.8311 48.8915 48.9666 49.0814 49.1519 49.2242 49.3496 49.4114 49.8690 50.3955 51.1302 52.2674 52.7208 53.1172 53.9018 54.2453 54.3346 54.5709 54.7067 55.0487 55.3921 68.2617 68.9181 69.3275 69.7431 69.9360 70.0721 70.3436 70.7053 70.7899 74.1429 74.3803 74.7016 74.7940 74.8717 75.1253 75.2275 75.7447 76.0571 686.4021 688.8792 692.1332 693.0982 694.4748 695.2152 695.8464 696.6158 696.8823 -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 -0.942096 0.454645 0.454368 0.453878 0.467401 0.464247 -0.940615 0.454632 -0.900374 0.465209 0.459315 0.467779 -0.906278 0.463828 -0.949166 0.453048 -0.914233 0.457302 -0.940396 0.454597 0.454430 -0.900715 0.469068 0.470645 -0.906498 0.469050 0.466928 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 8.9421 0.5454 0.5456 0.5461 0.5326 0.5358 8.9406 0.5454 8.9004 0.5348 0.5407 0.5322 8.9063 0.5362 8.9492 0.5470 8.9142 0.5427 8.9404 0.5454 0.5456 8.9007 0.5309 0.5294 8.9065 0.5309 0.5331 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 -0.9421 0.4546 0.4544 0.4539 0.4674 0.4642 -0.9406 0.4546 -0.9004 0.4652 0.4593 0.4678 -0.9063 0.4638 -0.9492 0.4530 -0.9142 0.4573 -0.9404 0.4546 0.4544 -0.9007 0.4691 0.4706 -0.9065 0.4691 0.4669 1.6049 0.8161 0.8165 0.8160 0.7675 0.8072 1.6099 0.8150 1.6830 0.8091 0.8127 0.7666 1.6718 0.8110 1.5957 0.8226 1.6274 0.7751 1.6077 0.8159 0.8166 1.6879 0.7648 0.8047 1.6762 0.8060 0.7673 1.6049 0.8161 0.8165 0.8160 0.7675 0.8072 1.6099 0.8150 1.6830 0.8091 0.8127 0.7666 1.6718 0.8110 1.5957 0.8226 1.6274 0.7751 1.6077 0.8159 0.8166 1.6879 0.7648 0.8047 1.6762 0.8060 0.7673 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6851 0.6864 0.1862 0.1308 0.1302 0.1289 0.6872 0.7639 0.6650 0.1411 0.6922 0.6797 0.1905 0.1213 0.6200 0.7642 0.1851 0.1325 0.6201 0.1279 0.6665 0.1936 0.1567 0.7766 0.6861 0.6882 0.1296 0.7629 0.6100 0.6093 0.7642 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010924915 -686.524961751390 0.80203 0.08006 0.88210 -0.01456 -0.08120 -0.09576 0.57129 0.04186 0.61316 1.07853 2.74141 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:.9566,-1.3276,-1.8419;.873,-1.7188,-.9484;.133,-.8126,-1.9634;-2.1977,.2189,-.4082;3.2983,.7681,-1.4809;-.908,-2.3042,1.2597;1.7052,.2151,1.6365;2.1122,.4492,.7802;-1.2545,.3858,-1.9657;-.7247,1.1935,-1.735;.8978,.7697,1.6717;-1.6981,.5928,-2.7966;2.448,.7341,-1.0283;1.9708,-.056,-1.3939;-2.5167,.2122,.5164;-2.3032,-.6874,.8501;-1.8759,-2.2971,1.425;-1.9444,-2.2784,2.3849;.2472,2.4375,-1.1155;-.0371,2.3495,-.1829;1.1029,1.9648,-1.1411;.7655,-2.1333,.8283;1.3703,-2.8235,1.1264;1.1231,-1.2803,1.199;-.5871,1.7527,1.4566;-1.3527,1.178,1.1781;-.9331,2.3655,2.1151; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.7643732472 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 3.141e-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 0.021 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:.9566,-1.3276,-1.8419;.873,-1.7188,-.9484;.133,-.8126,-1.9634;-2.1977,.2189,-.4082;3.2983,.7681,-1.4809;-.908,-2.3042,1.2597;1.7052,.2151,1.6365;2.1122,.4492,.7802;-1.2545,.3858,-1.9657;-.7247,1.1935,-1.735;.8978,.7697,1.6717;-1.6981,.5928,-2.7966;2.448,.7341,-1.0283;1.9708,-.056,-1.3939;-2.5167,.2122,.5164;-2.3032,-.6874,.8501;-1.8759,-2.2971,1.425;-1.9444,-2.2784,2.3849;.2472,2.4375,-1.1155;-.0371,2.3495,-.1829;1.1029,1.9648,-1.1411;.7655,-2.1333,.8283;1.3703,-2.8235,1.1264;1.1231,-1.2803,1.199;-.5871,1.7527,1.4566;-1.3527,1.178,1.1781;-.9331,2.3655,2.1151; 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 1935 GEPOL Volume 1032.3298 GEPOL Surface-area 804.2361 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.60013356 618.76437325 -1305.36450680 -2179.87850236 874.51399556 -0.06374600 -1368.81191221 682.21177866 2.00643254 44.999994093575 44.999994093575 89.999988187151 -45.093613803176 -4.027595240849 -49.121209044025 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 -530.3229 -530.2715 -530.2028 -530.1916 -529.9945 -529.9356 -529.8985 -529.8836 -529.7909 -30.5652 -30.3294 -30.2212 -30.1231 -29.9450 -29.7642 -29.6817 -29.4824 -29.3383 -16.2144 -16.1545 -16.1112 -15.9844 -15.8397 -15.7490 -15.6620 -15.6082 -15.5626 -13.6532 -13.0827 -12.8436 -12.5223 -12.3361 -11.9471 -11.8786 -11.7706 -11.1730 -10.1606 -10.1418 -10.1089 -10.0646 -9.9319 -9.8811 -9.8412 -9.8142 -9.7610 2.8692 4.1268 4.3329 4.4573 5.0408 6.4693 6.5500 6.6868 6.7291 8.3766 8.6576 8.9140 9.0196 9.3373 9.5012 9.7752 9.9938 10.1184 22.3027 22.7611 23.0010 23.1131 23.7857 23.8712 24.1886 24.2355 24.6971 25.0090 25.1215 25.2931 25.4752 26.0151 26.4610 26.9777 27.1670 27.4563 27.8433 28.0273 28.4337 28.6839 29.0544 30.2019 30.3386 30.8179 31.2272 31.3960 31.4700 31.9427 32.4391 32.5484 32.8924 33.1387 33.4035 33.6900 34.3766 34.5663 35.0402 35.6880 37.5035 38.4823 39.1001 39.5405 40.0457 46.1414 47.3141 48.0767 48.1888 48.2804 48.3710 48.4158 48.4238 48.4911 48.5646 48.6228 48.6432 48.7028 48.7138 48.7818 48.8221 48.8778 48.9515 49.0721 49.1385 49.2167 49.3627 49.4117 49.8654 50.3734 51.1009 52.2720 52.7399 53.1842 53.9011 54.2550 54.3787 54.5672 54.7349 55.0129 55.3643 68.2603 68.9844 69.3448 69.6806 69.9111 70.0017 70.2925 70.6886 70.8113 74.1849 74.4286 74.5607 74.7723 74.8310 75.0932 75.4137 75.6233 75.9809 686.4092 688.8975 692.0641 693.0543 694.4238 695.1888 695.7929 696.5395 696.8210 -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 -0.941649 0.454655 0.453508 0.453478 0.467391 0.464292 -0.940006 0.453977 -0.898995 0.464351 0.458946 0.467795 -0.904768 0.463071 -0.949789 0.453308 -0.914254 0.457020 -0.940258 0.454032 0.454253 -0.899524 0.469270 0.469977 -0.905373 0.468333 0.466956 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 8.9416 0.5453 0.5465 0.5465 0.5326 0.5357 8.9400 0.5460 8.8990 0.5356 0.5411 0.5322 8.9048 0.5369 8.9498 0.5467 8.9143 0.5430 8.9403 0.5460 0.5457 8.8995 0.5307 0.5300 8.9054 0.5317 0.5330 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 -0.9416 0.4547 0.4535 0.4535 0.4674 0.4643 -0.9400 0.4540 -0.8990 0.4644 0.4589 0.4678 -0.9048 0.4631 -0.9498 0.4533 -0.9143 0.4570 -0.9403 0.4540 0.4543 -0.8995 0.4693 0.4700 -0.9054 0.4683 0.4670 1.6047 0.8159 0.8172 0.8163 0.7674 0.8075 1.6101 0.8154 1.6844 0.8102 0.8129 0.7664 1.6732 0.8119 1.5947 0.8227 1.6273 0.7753 1.6073 0.8163 0.8165 1.6895 0.7645 0.8057 1.6772 0.8072 0.7672 1.6047 0.8159 0.8172 0.8163 0.7674 0.8075 1.6101 0.8154 1.6844 0.8102 0.8129 0.7664 1.6732 0.8119 1.5947 0.8227 1.6273 0.7753 1.6073 0.8163 0.8165 1.6895 0.7645 0.8057 1.6772 0.8072 0.7672 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6866 0.6886 0.1832 0.1294 0.1290 0.1280 0.6886 0.7640 0.6651 0.1414 0.6943 0.6808 0.1883 0.1199 0.6239 0.7644 0.1825 0.1319 0.6244 0.1267 0.6668 0.1917 0.1567 0.7768 0.6880 0.6896 0.1284 0.7628 0.6133 0.6124 0.7643 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010891742 -686.525327535171 0.83744 0.08449 0.92193 -0.05804 -0.08448 -0.14252 0.57600 0.04457 0.62057 1.12043 2.84792 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:.9707,-1.3394,-1.8579;.8822,-1.7291,-.9676;.1486,-.829,-1.9832;-2.2102,.2077,-.398;3.3029,.7844,-1.4719;-.924,-2.2953,1.249;1.7187,.2189,1.6463;2.1264,.4553,.7935;-1.2506,.3686,-1.9562;-.7319,1.1802,-1.7283;.9148,.7751,1.6825;-1.698,.5713,-2.784;2.4521,.7433,-1.0246;1.9814,-.0415,-1.4008;-2.5299,.204,.5243;-2.3261,-.6942,.8578;-1.8873,-2.3008,1.4304;-1.9435,-2.2628,2.3893;.2482,2.4489,-1.1199;-.0338,2.3642,-.1886;1.1043,1.981,-1.1447;.7467,-2.1232,.8175;1.3393,-2.8197,1.1198;1.1125,-1.2785,1.1912;-.5791,1.7466,1.4541;-1.3449,1.1744,1.1818;-.9189,2.358,2.1144; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.8256752808 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 3.177e-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 0.021 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:.9707,-1.3394,-1.8579;.8822,-1.7291,-.9676;.1486,-.829,-1.9832;-2.2102,.2077,-.398;3.3029,.7844,-1.4719;-.924,-2.2953,1.249;1.7187,.2189,1.6463;2.1264,.4553,.7935;-1.2506,.3686,-1.9562;-.7319,1.1802,-1.7283;.9148,.7751,1.6825;-1.698,.5713,-2.784;2.4521,.7433,-1.0246;1.9814,-.0415,-1.4008;-2.5299,.204,.5243;-2.3261,-.6942,.8578;-1.8873,-2.3008,1.4304;-1.9435,-2.2628,2.3893;.2482,2.4489,-1.1199;-.0338,2.3642,-.1886;1.1043,1.981,-1.1447;.7467,-2.1232,.8175;1.3393,-2.8197,1.1198;1.1125,-1.2785,1.1912;-.5791,1.7466,1.4541;-1.3449,1.1744,1.1818;-.9189,2.358,2.1144; 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 1942 GEPOL Volume 1033.4987 GEPOL Surface-area 806.0593 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59979431 617.82567528 -1304.42546959 -2177.96740181 873.54193222 -0.06381402 -1368.86175983 682.26196552 2.00635801 44.999999253224 44.999999253224 89.999998506447 -45.100201276942 -4.027151206918 -49.127352483860 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 -530.3272 -530.2704 -530.2056 -530.1946 -529.9949 -529.9154 -529.8807 -529.8580 -529.7693 -30.5780 -30.3501 -30.2390 -30.1528 -29.9680 -29.7784 -29.7058 -29.5080 -29.3719 -16.2169 -16.1672 -16.1184 -15.9939 -15.8690 -15.7647 -15.6789 -15.6269 -15.5814 -13.6327 -13.0758 -12.8573 -12.5211 -12.3398 -11.9642 -11.8944 -11.7711 -11.1846 -10.1718 -10.1503 -10.1203 -10.0794 -9.9328 -9.8815 -9.8404 -9.8163 -9.7636 2.8718 4.1369 4.3378 4.4657 5.0552 6.4776 6.5514 6.6707 6.7254 8.3830 8.6428 8.9004 8.9928 9.3010 9.4757 9.7494 9.9682 10.1233 22.2884 22.7489 23.0090 23.1259 23.8197 23.9184 24.1805 24.2212 24.7088 25.0233 25.1629 25.3395 25.5225 26.0824 26.5229 26.9822 27.2367 27.5081 27.8188 28.0693 28.4241 28.6723 29.0324 30.1944 30.3390 30.7996 31.2071 31.3886 31.4265 31.8961 32.4392 32.4447 32.9173 33.1240 33.3813 33.6639 34.3135 34.4485 35.0471 35.6791 37.4785 38.4621 39.0995 39.5328 40.0530 46.1343 47.3128 48.0623 48.1754 48.2659 48.3612 48.3932 48.4140 48.4730 48.5493 48.6054 48.6413 48.6878 48.7079 48.7568 48.8160 48.8622 48.9358 49.0673 49.1191 49.2251 49.3659 49.4146 49.8677 50.3578 51.0803 52.2193 52.7663 53.2786 53.9015 54.2525 54.4523 54.5863 54.7765 54.9765 55.3321 68.2166 68.9569 69.3376 69.6271 69.8687 69.9572 70.2313 70.6514 70.7962 74.2404 74.4134 74.4776 74.7010 74.9117 75.0137 75.4934 75.5816 75.9150 686.4136 688.8863 691.9848 692.9845 694.3606 695.1302 695.7278 696.4328 696.7293 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 -0.941135 0.454281 0.452944 0.452850 0.467421 0.464532 -0.939566 0.453491 -0.897449 0.463254 0.458561 0.467691 -0.902999 0.462132 -0.949802 0.453131 -0.914998 0.457105 -0.939695 0.453636 0.453742 -0.898105 0.469470 0.469192 -0.904084 0.467379 0.467020 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 8.9411 0.5457 0.5471 0.5471 0.5326 0.5355 8.9396 0.5465 8.8974 0.5367 0.5414 0.5323 8.9030 0.5379 8.9498 0.5469 8.9150 0.5429 8.9397 0.5464 0.5463 8.8981 0.5305 0.5308 8.9041 0.5326 0.5330 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 -0.9411 0.4543 0.4529 0.4529 0.4674 0.4645 -0.9396 0.4535 -0.8974 0.4633 0.4586 0.4677 -0.9030 0.4621 -0.9498 0.4531 -0.9150 0.4571 -0.9397 0.4536 0.4537 -0.8981 0.4695 0.4692 -0.9041 0.4674 0.4670 1.6042 0.8161 0.8176 0.8167 0.7672 0.8076 1.6100 0.8156 1.6855 0.8117 0.8132 0.7664 1.6747 0.8132 1.5938 0.8233 1.6265 0.7752 1.6068 0.8164 0.8168 1.6911 0.7642 0.8070 1.6783 0.8088 0.7670 1.6042 0.8161 0.8176 0.8167 0.7672 0.8076 1.6100 0.8156 1.6855 0.8117 0.8132 0.7664 1.6747 0.8132 1.5938 0.8233 1.6265 0.7752 1.6068 0.8164 0.8168 1.6911 0.7642 0.8070 1.6783 0.8088 0.7670 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6891 0.6913 0.1789 0.1275 0.1270 0.1262 0.6909 0.7643 0.6649 0.1416 0.6966 0.6823 0.1856 0.1181 0.6293 0.7647 0.1786 0.1310 0.6300 0.1251 0.6677 0.1885 0.1566 0.7767 0.6905 0.6919 0.1263 0.7628 0.6174 0.6170 0.7644 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010848745 -686.525551340016 0.83404 0.09213 0.92617 -0.02694 -0.08535 -0.11229 0.56942 0.04598 0.61541 1.11764 2.84082 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:.9822,-1.3488,-1.874;.8932,-1.7337,-.9816;.1613,-.836,-1.9952;-2.2214,.2053,-.3896;3.3091,.7999,-1.4659;-.9347,-2.2888,1.2447;1.7304,.2221,1.6525;2.1354,.4587,.7991;-1.2496,.3567,-1.9497;-.7332,1.1696,-1.7292;.9237,.774,1.6878;-1.7006,.5541,-2.7763;2.4557,.7521,-1.025;1.9974,-.0382,-1.401;-2.5442,.2005,.5308;-2.3406,-.6995,.8624;-1.8971,-2.3067,1.4361;-1.9481,-2.2494,2.3956;.248,2.4586,-1.123;-.0351,2.3702,-.193;1.1038,1.9915,-1.1484;.7355,-2.1156,.8082;1.3156,-2.8201,1.1152;1.1089,-1.278,1.1863;-.5743,1.7423,1.4551;-1.3424,1.1748,1.1857;-.9081,2.3529,2.1185; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.6381491918 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 3.220e-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 0.010 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:.9822,-1.3488,-1.874;.8932,-1.7337,-.9816;.1613,-.836,-1.9952;-2.2214,.2053,-.3896;3.3091,.7999,-1.4659;-.9347,-2.2888,1.2447;1.7304,.2221,1.6525;2.1354,.4587,.7991;-1.2496,.3567,-1.9497;-.7332,1.1696,-1.7292;.9237,.774,1.6878;-1.7006,.5541,-2.7763;2.4557,.7521,-1.025;1.9974,-.0382,-1.401;-2.5442,.2005,.5308;-2.3406,-.6995,.8624;-1.8971,-2.3067,1.4361;-1.9481,-2.2494,2.3956;.248,2.4586,-1.123;-.0351,2.3702,-.193;1.1038,1.9915,-1.1484;.7355,-2.1156,.8082;1.3156,-2.8201,1.1152;1.1089,-1.278,1.1863;-.5743,1.7423,1.4551;-1.3424,1.1748,1.1857;-.9081,2.3529,2.1185; 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 1035.4188 GEPOL Surface-area 808.4550 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59941713 616.63814919 -1303.23756632 -2175.57919476 872.34162844 -0.06443849 -1368.86894044 682.26952331 2.00634631 45.000004739947 45.000004739947 90.000009479893 -45.100109218694 -4.026312702475 -49.126421921169 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 -530.3451 -530.2838 -530.2243 -530.2110 -530.0149 -529.9169 -529.8808 -529.8664 -529.7781 -30.5789 -30.3581 -30.2434 -30.1681 -29.9703 -29.7776 -29.7146 -29.5143 -29.3871 -16.2129 -16.1701 -16.1165 -15.9976 -15.8714 -15.7545 -15.6769 -15.6239 -15.5794 -13.6164 -13.0631 -12.8700 -12.5216 -12.3386 -11.9822 -11.9103 -11.7707 -11.2019 -10.1794 -10.1613 -10.1301 -10.0940 -9.9334 -9.8832 -9.8432 -9.8210 -9.7668 2.8573 4.1266 4.3248 4.4585 5.0447 6.4705 6.5371 6.6457 6.6988 8.3585 8.6107 8.8522 8.9512 9.2471 9.4431 9.6992 9.9272 10.0775 22.2950 22.7571 23.0200 23.1299 23.8366 23.9535 24.1771 24.2247 24.7132 25.0234 25.1942 25.3689 25.5555 26.1081 26.5552 26.9713 27.2870 27.5340 27.7906 28.0815 28.4049 28.6560 29.0066 30.1673 30.3145 30.7514 31.1579 31.3405 31.4008 31.8395 32.3606 32.4044 32.9327 33.1055 33.3362 33.6015 34.2429 34.3523 35.0261 35.6497 37.4726 38.4139 39.1231 39.5508 40.0750 46.1042 47.3030 48.0574 48.1603 48.2524 48.3574 48.3785 48.4090 48.4599 48.5419 48.5970 48.6416 48.6737 48.7096 48.7386 48.8173 48.8608 48.9297 49.0716 49.1099 49.2320 49.3782 49.4217 49.8627 50.3379 51.0596 52.1622 52.7722 53.3353 53.8870 54.2517 54.4808 54.5999 54.7971 54.9669 55.3153 68.1374 68.8814 69.2797 69.5415 69.7948 69.9139 70.1436 70.5535 70.7410 74.1737 74.2678 74.3455 74.6238 74.8635 74.9249 75.4068 75.4530 75.7914 686.3801 688.8382 691.9080 692.8980 694.2630 695.0725 695.6486 696.3131 696.6421 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 -0.941090 0.453983 0.452287 0.452406 0.467733 0.464598 -0.939417 0.453118 -0.896313 0.462524 0.458317 0.467834 -0.901621 0.461414 -0.949765 0.452577 -0.915371 0.457272 -0.939553 0.453219 0.453499 -0.897090 0.469792 0.468730 -0.903103 0.466703 0.467317 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 8.9411 0.5460 0.5477 0.5476 0.5323 0.5354 8.9394 0.5469 8.8963 0.5375 0.5417 0.5322 8.9016 0.5386 8.9498 0.5474 8.9154 0.5427 8.9396 0.5468 0.5465 8.8971 0.5302 0.5313 8.9031 0.5333 0.5327 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 -0.9411 0.4540 0.4523 0.4524 0.4677 0.4646 -0.9394 0.4531 -0.8963 0.4625 0.4583 0.4678 -0.9016 0.4614 -0.9498 0.4526 -0.9154 0.4573 -0.9396 0.4532 0.4535 -0.8971 0.4698 0.4687 -0.9031 0.4667 0.4673 1.6035 0.8161 0.8180 0.8168 0.7669 0.8076 1.6097 0.8157 1.6863 0.8125 0.8132 0.7662 1.6760 0.8140 1.5933 0.8237 1.6261 0.7751 1.6061 0.8166 0.8168 1.6924 0.7638 0.8076 1.6791 0.8097 0.7667 1.6035 0.8161 0.8180 0.8168 0.7669 0.8076 1.6097 0.8157 1.6863 0.8125 0.8132 0.7662 1.6760 0.8140 1.5933 0.8237 1.6261 0.7751 1.6061 0.8166 0.8168 1.6924 0.7638 0.8076 1.6791 0.8097 0.7667 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6905 0.6930 0.1757 0.1263 0.1259 0.1248 0.6926 0.7641 0.6646 0.1416 0.6980 0.6832 0.1836 0.1171 0.6331 0.7648 0.1757 0.1304 0.6341 0.1239 0.6683 0.1861 0.1565 0.7764 0.6922 0.6932 0.1249 0.7625 0.6201 0.6204 0.7642 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010808163 -686.525615151157 0.84160 0.09870 0.94030 -0.01238 -0.08491 -0.09729 0.57675 0.04760 0.62434 1.13288 2.87956 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:.9922,-1.3514,-1.8811;.9012,-1.7349,-.988;.1704,-.8397,-2.0027;-2.2258,.2035,-.3859;3.3164,.8105,-1.4624;-.9422,-2.2848,1.2427;1.7345,.2218,1.6531;2.1406,.4589,.8001;-1.2478,.3474,-1.9496;-.7374,1.1631,-1.7285;.927,.7725,1.6883;-1.7035,.5428,-2.7743;2.4625,.7573,-1.0232;2.0051,-.0286,-1.4066;-2.5526,.2036,.533;-2.3546,-.6978,.8674;-1.9029,-2.3039,1.4436;-1.9512,-2.2483,2.4015;.2471,2.46,-1.1246;-.0367,2.3709,-.1951;1.1033,1.9934,-1.1508;.7304,-2.1135,.8022;1.3025,-2.8228,1.1128;1.1081,-1.2793,1.182;-.5718,1.742,1.4579;-1.34,1.175,1.1902;-.9041,2.3505,2.1242; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9593073474 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 3.246e-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 0.015 sec Total time needed 0.029 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:.9922,-1.3514,-1.8811;.9012,-1.7349,-.988;.1704,-.8397,-2.0027;-2.2258,.2035,-.3859;3.3164,.8105,-1.4624;-.9422,-2.2848,1.2427;1.7345,.2218,1.6531;2.1406,.4589,.8001;-1.2478,.3474,-1.9496;-.7374,1.1631,-1.7285;.927,.7725,1.6883;-1.7035,.5428,-2.7743;2.4625,.7573,-1.0232;2.0051,-.0286,-1.4066;-2.5526,.2036,.533;-2.3546,-.6978,.8674;-1.9029,-2.3039,1.4436;-1.9512,-2.2483,2.4015;.2471,2.46,-1.1246;-.0367,2.3709,-.1951;1.1033,1.9934,-1.1508;.7304,-2.1135,.8022;1.3025,-2.8228,1.1128;1.1081,-1.2793,1.182;-.5718,1.742,1.4579;-1.34,1.175,1.1902;-.9041,2.3505,2.1242; 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 1036.4291 GEPOL Surface-area 809.8284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59919603 615.95930735 -1302.55850338 -2174.22721354 871.66871016 -0.06455387 -1368.86768945 682.26849342 2.00634750 45.000014459091 45.000014459091 90.000028918182 -45.099644649577 -4.025853645487 -49.125498295064 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4090 48.4603 48.5378 48.5943 48.6418 48.6691 48.7111 48.7318 48.8065 48.8641 48.9283 49.0671 49.1089 49.2381 49.3824 49.4185 49.8693 50.3404 51.0595 52.1571 52.7769 53.3632 53.8812 54.2489 54.5009 54.6036 54.8035 54.9615 55.3081 68.0961 68.8556 69.2674 69.4930 69.7488 69.9086 70.1014 70.4946 70.6839 74.1392 74.2276 74.2852 74.5581 74.8334 74.8660 75.3525 75.3948 75.7133 686.3531 688.8176 691.8665 692.8486 694.2036 695.0423 695.5960 696.2540 696.5896 -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 -0.940966 0.453665 0.451976 0.451989 0.468043 0.464502 -0.939410 0.453075 -0.896077 0.462314 0.458186 0.467955 -0.901312 0.461279 -0.949262 0.452435 -0.915458 0.457361 -0.939322 0.453087 0.453302 -0.897032 0.469935 0.468634 -0.902921 0.466444 0.467576 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 8.9410 0.5463 0.5480 0.5480 0.5320 0.5355 8.9394 0.5469 8.8961 0.5377 0.5418 0.5320 8.9013 0.5387 8.9493 0.5476 8.9155 0.5426 8.9393 0.5469 0.5467 8.8970 0.5301 0.5314 8.9029 0.5336 0.5324 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 -0.9410 0.4537 0.4520 0.4520 0.4680 0.4645 -0.9394 0.4531 -0.8961 0.4623 0.4582 0.4680 -0.9013 0.4613 -0.9493 0.4524 -0.9155 0.4574 -0.9393 0.4531 0.4533 -0.8970 0.4699 0.4686 -0.9029 0.4664 0.4676 1.6033 0.8162 0.8181 0.8170 0.7666 0.8078 1.6095 0.8157 1.6862 0.8127 0.8133 0.7661 1.6763 0.8142 1.5937 0.8237 1.6257 0.7750 1.6059 0.8166 0.8169 1.6924 0.7637 0.8078 1.6792 0.8101 0.7665 1.6033 0.8162 0.8181 0.8170 0.7666 0.8078 1.6095 0.8157 1.6862 0.8127 0.8133 0.7661 1.6763 0.8142 1.5937 0.8237 1.6257 0.7750 1.6059 0.8166 0.8169 1.6924 0.7637 0.8078 1.6792 0.8101 0.7665 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6911 0.6938 0.1743 0.1260 0.1254 0.1240 0.6937 0.7639 0.6649 0.1413 0.6983 0.6835 0.1830 0.1168 0.6347 0.7647 0.1743 0.1301 0.6357 0.1233 0.6690 0.1850 0.1559 0.7762 0.6929 0.6939 0.1242 0.7624 0.6209 0.6219 0.7641 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010783744 -686.525637413739 0.82922 0.10088 0.93010 -0.01799 -0.08315 -0.10114 0.57622 0.04986 0.62608 1.12574 2.86139 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:.9964,-1.3478,-1.8808;.9036,-1.7346,-.9892;.1733,-.8383,-2.0038;-2.2282,.2057,-.3859;3.3202,.815,-1.4627;-.9438,-2.2852,1.2461;1.7332,.219,1.649;2.1407,.4576,.7968;-1.2485,.344,-1.9514;-.7371,1.1593,-1.73;.9271,.7713,1.6865;-1.7046,.5398,-2.7759;2.4662,.7609,-1.0235;2.0102,-.027,-1.4048;-2.553,.206,.5338;-2.3572,-.697,.8668;-1.9048,-2.304,1.4466;-1.9543,-2.2413,2.4058;.2449,2.4559,-1.1237;-.0379,2.368,-.1938;1.1026,1.992,-1.1506;.7301,-2.1157,.7995;1.3027,-2.8239,1.1103;1.1061,-1.2804,1.1787;-.5719,1.7421,1.4616;-1.3405,1.1763,1.1925;-.9047,2.3505,2.1282; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.8636023425 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 3.250e-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 0.016 sec Total time needed 0.026 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:.9964,-1.3478,-1.8808;.9036,-1.7346,-.9892;.1733,-.8383,-2.0038;-2.2282,.2057,-.3859;3.3202,.815,-1.4627;-.9438,-2.2852,1.2461;1.7332,.219,1.649;2.1407,.4576,.7968;-1.2485,.344,-1.9514;-.7371,1.1593,-1.73;.9271,.7713,1.6865;-1.7046,.5398,-2.7759;2.4662,.7609,-1.0235;2.0102,-.027,-1.4048;-2.553,.206,.5338;-2.3572,-.697,.8668;-1.9048,-2.304,1.4466;-1.9543,-2.2413,2.4058;.2449,2.4559,-1.1237;-.0379,2.368,-.1938;1.1026,1.992,-1.1506;.7301,-2.1157,.7995;1.3027,-2.8239,1.1103;1.1061,-1.2804,1.1787;-.5719,1.7421,1.4616;-1.3405,1.1763,1.1925;-.9047,2.3505,2.1282; 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 1943 GEPOL Volume 1036.6743 GEPOL Surface-area 810.2153 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59919998 615.86360234 -1302.46280232 -2174.04451141 871.58170909 -0.06449695 -1368.85872070 682.25952072 2.00636075 45.000016793883 45.000016793883 90.000033587765 -45.098627285438 -4.025755825646 -49.124383111083 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 -530.3499 -530.2908 -530.2379 -530.2248 -530.0099 -529.9129 -529.8832 -529.8608 -529.7845 -30.5740 -30.3557 -30.2415 -30.1701 -29.9655 -29.7704 -29.7119 -29.5120 -29.3894 -16.2162 -16.1735 -16.1227 -16.0010 -15.8814 -15.7478 -15.6721 -15.6157 -15.5702 -13.6071 -13.0471 -12.8671 -12.5170 -12.3289 -11.9829 -11.9137 -11.7662 -11.2040 -10.1827 -10.1632 -10.1324 -10.1009 -9.9326 -9.8816 -9.8450 -9.8187 -9.7661 2.8497 4.1210 4.3140 4.4488 5.0392 6.4610 6.5323 6.6317 6.6719 8.3414 8.5922 8.8326 8.9253 9.2275 9.4206 9.6676 9.9097 10.0289 22.3190 22.7800 23.0419 23.1434 23.8586 23.9530 24.1739 24.2295 24.7201 25.0315 25.2072 25.3847 25.5611 26.1154 26.5525 26.9555 27.3075 27.5488 27.7687 28.0876 28.3880 28.6322 28.9917 30.1481 30.2827 30.7113 31.1342 31.2895 31.3864 31.8243 32.3221 32.3648 32.9398 33.0925 33.3208 33.5677 34.2108 34.3038 35.0236 35.6278 37.4762 38.3743 39.1253 39.5154 40.0843 46.0699 47.2931 48.0634 48.1613 48.2475 48.3586 48.3775 48.4107 48.4663 48.5418 48.5988 48.6429 48.6709 48.7140 48.7329 48.8133 48.8638 48.9290 49.0666 49.1114 49.2330 49.3780 49.4173 49.8761 50.3496 51.0697 52.1500 52.7847 53.3654 53.8800 54.2480 54.4979 54.6024 54.8049 54.9583 55.3078 68.0901 68.8288 69.2485 69.4835 69.7501 69.9246 70.0984 70.4925 70.6528 74.1424 74.2174 74.2922 74.5596 74.8281 74.8579 75.2966 75.3815 75.7107 686.3484 688.8136 691.8678 692.8487 694.1954 695.0367 695.5911 696.2479 696.5823 -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 -0.941093 0.453652 0.451914 0.451922 0.468067 0.464233 -0.939577 0.453141 -0.896031 0.462326 0.458243 0.467875 -0.901199 0.461360 -0.949013 0.452264 -0.915131 0.457464 -0.939305 0.453040 0.453343 -0.897075 0.469796 0.468632 -0.902781 0.466404 0.467529 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 8.9411 0.5463 0.5481 0.5481 0.5319 0.5358 8.9396 0.5469 8.8960 0.5377 0.5418 0.5321 8.9012 0.5386 8.9490 0.5477 8.9151 0.5425 8.9393 0.5470 0.5467 8.8971 0.5302 0.5314 8.9028 0.5336 0.5325 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 -0.9411 0.4537 0.4519 0.4519 0.4681 0.4642 -0.9396 0.4531 -0.8960 0.4623 0.4582 0.4679 -0.9012 0.4614 -0.9490 0.4523 -0.9151 0.4575 -0.9393 0.4530 0.4533 -0.8971 0.4698 0.4686 -0.9028 0.4664 0.4675 1.6030 0.8163 0.8182 0.8171 0.7666 0.8080 1.6092 0.8157 1.6862 0.8126 0.8133 0.7662 1.6765 0.8140 1.5939 0.8238 1.6261 0.7750 1.6058 0.8166 0.8169 1.6923 0.7638 0.8078 1.6793 0.8100 0.7665 1.6030 0.8163 0.8182 0.8171 0.7666 0.8080 1.6092 0.8157 1.6862 0.8126 0.8133 0.7662 1.6765 0.8140 1.5939 0.8238 1.6261 0.7750 1.6058 0.8166 0.8169 1.6923 0.7638 0.8078 1.6793 0.8100 0.7665 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6910 0.6937 0.1740 0.1262 0.1255 0.1238 0.6939 0.7638 0.6654 0.1410 0.6980 0.6835 0.1830 0.1171 0.6347 0.7648 0.1742 0.1300 0.6357 0.1233 0.6692 0.1847 0.1558 0.7761 0.6930 0.6938 0.1241 0.7625 0.6208 0.6222 0.7641 0 1 0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010780363 -686.525654057235 0.82626 0.10041 0.92667 -0.01067 -0.08150 -0.09217 0.57673 0.05006 0.62678 1.12253 2.85325 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:.9964,-1.3478,-1.8808;.9036,-1.7346,-.9892;.1733,-.8383,-2.0038;-2.2282,.2057,-.3859;3.3202,.815,-1.4627;-.9438,-2.2852,1.2461;1.7332,.219,1.649;2.1407,.4576,.7968;-1.2485,.344,-1.9514;-.7371,1.1593,-1.73;.9271,.7713,1.6865;-1.7046,.5398,-2.7759;2.4662,.7609,-1.0235;2.0102,-.027,-1.4048;-2.553,.206,.5338;-2.3572,-.697,.8668;-1.9048,-2.304,1.4466;-1.9543,-2.2413,2.4058;.2449,2.4559,-1.1237;-.0379,2.368,-.1938;1.1026,1.992,-1.1506;.7301,-2.1157,.7995;1.3027,-2.8239,1.1103;1.1061,-1.2804,1.1787;-.5719,1.7421,1.4616;-1.3405,1.1763,1.1925;-.9047,2.3505,2.1282; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.8636023425 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 3.250e-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:.9964,-1.3478,-1.8808;.9036,-1.7346,-.9892;.1733,-.8383,-2.0038;-2.2282,.2057,-.3859;3.3202,.815,-1.4627;-.9438,-2.2852,1.2461;1.7332,.219,1.649;2.1407,.4576,.7968;-1.2485,.344,-1.9514;-.7371,1.1593,-1.73;.9271,.7713,1.6865;-1.7046,.5398,-2.7759;2.4662,.7609,-1.0235;2.0102,-.027,-1.4048;-2.553,.206,.5338;-2.3572,-.697,.8668;-1.9048,-2.304,1.4466;-1.9543,-2.2413,2.4058;.2449,2.4559,-1.1237;-.0379,2.368,-.1938;1.1026,1.992,-1.1506;.7301,-2.1157,.7995;1.3027,-2.8239,1.1103;1.1061,-1.2804,1.1787;-.5719,1.7421,1.4616;-1.3405,1.1763,1.1925;-.9047,2.3505,2.1282; 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 1943 GEPOL Volume 1036.6743 GEPOL Surface-area 810.2153 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59922727 615.86360234 -1302.46282961 -2174.04607845 871.58324883 -0.06449627 -1368.86044784 682.26122056 2.00635828 45.000016795980 45.000016795980 90.000033591959 -45.098676337382 -4.025757437746 -49.124433775128 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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