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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3089,-1.9492,-3.5886;-3.1882,-2.0278,-3.9707;-2.0944,-2.8424,-3.299;.9781,.7965,-.4833;3.5163,-1.7906,1.5043;-3.4514,-.5413,-1.0646;2.0735,.4754,3.3724;1.7268,-.2142,3.9464;.5983,1.7468,-.2701;.3393,1.7236,.7282;2.5479,-.0065,2.667;-.2692,1.8614,-.8141;3.3379,-.868,1.2913;4.1986,-.4918,1.0758;1.4253,-.5815,-.6843;.6587,-1.0701,-.2971;-2.5251,-.5222,-1.3274;-2.4732,-1.0407,-2.1673;-.0351,1.5697,2.1725;.7464,1.1808,2.6456;-.176,2.4366,2.5704;-.7812,-1.652,.4727;-.8119,-1.067,1.2369;-1.4569,-1.2881,-.1368;-1.5511,1.971,-1.5923;-1.3233,2.089,-2.5212;-1.9566,1.0725,-1.5375;2.1542,-.7154,-.0438; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 586.4118580267 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 2.481e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.153 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3089,-1.9492,-3.5886;-3.1882,-2.0278,-3.9707;-2.0944,-2.8424,-3.299;.9781,.7965,-.4833;3.5163,-1.7906,1.5043;-3.4514,-.5413,-1.0646;2.0735,.4754,3.3724;1.7268,-.2142,3.9464;.5983,1.7468,-.2701;.3393,1.7236,.7282;2.5479,-.0065,2.667;-.2692,1.8614,-.8141;3.3379,-.868,1.2913;4.1986,-.4918,1.0758;1.4253,-.5815,-.6843;.6587,-1.0701,-.2971;-2.5251,-.5222,-1.3274;-2.4732,-1.0407,-2.1673;-.0351,1.5697,2.1725;.7464,1.1808,2.6456;-.176,2.4366,2.5704;-.7812,-1.652,.4727;-.8119,-1.067,1.2369;-1.4569,-1.2881,-.1368;-1.5511,1.971,-1.5923;-1.3233,2.089,-2.5212;-1.9566,1.0725,-1.5375;2.1542,-.7154,-.0438; 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 2022 GEPOL Volume 1059.7307 GEPOL Surface-area 870.8527 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03707268 586.41185803 -1273.44893070 -2102.27462647 828.82569576 -0.14428110 -1369.68828520 682.65121253 2.00642475 44.999984729372 44.999984729372 89.999969458744 -45.139459700178 -4.024596633410 -49.164056333588 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2923 -530.9940 -530.6554 -530.5846 -530.5392 -530.4928 -530.3037 -530.2794 -530.2035 -31.7953 -30.9606 -30.8387 -30.5732 -30.4954 -30.3962 -30.1010 -30.0064 -29.8567 -17.0692 -16.9066 -16.5289 -16.3946 -16.3314 -16.2527 -16.2412 -16.1518 -16.0816 -15.9497 -13.6787 -13.4381 -13.3228 -12.7538 -12.5867 -12.5219 -12.2367 -11.9380 -11.7530 -10.6953 -10.6270 -10.4710 -10.4087 -10.3315 -10.2559 -10.1885 -10.0473 2.7674 3.3530 3.9358 4.3437 4.7817 5.0370 5.3953 6.0777 6.1831 6.2570 7.4952 7.7174 8.1128 8.8180 9.1587 9.3870 9.6123 10.2689 10.3883 20.7232 21.0868 22.0172 22.5294 22.6181 23.2471 23.4551 23.7237 23.8284 24.4110 24.7977 25.1057 25.3629 25.5752 25.9576 26.1889 26.5720 26.9213 26.9839 27.5125 27.7242 27.9148 28.0414 28.4978 28.7649 29.6343 30.2793 30.5181 30.8349 31.1597 31.5161 31.7160 31.8014 32.0612 32.3915 32.6372 33.1935 33.3571 33.6946 34.4035 34.8009 35.6433 36.1265 37.5949 39.2445 39.3259 46.6285 46.8256 47.0267 47.1353 47.5307 47.7597 47.7927 47.9299 47.9490 47.9929 48.0467 48.1378 48.1798 48.2339 48.2717 48.3380 48.3560 48.3802 48.5502 48.6053 48.7030 48.9049 49.1139 49.2392 49.6788 49.8338 50.8315 51.3231 52.3102 52.7142 53.1813 53.3731 53.5861 54.1472 54.7139 64.8101 64.9969 67.8689 68.2704 68.8179 69.2098 69.4390 70.8847 72.1522 72.4341 73.3840 73.9393 73.9939 74.8292 75.2392 75.4578 75.7279 78.7623 79.1086 686.5966 687.3677 689.4530 691.3998 692.9251 694.8644 695.6216 696.3650 698.6234 1.0000000 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 27 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 H -0.865106 0.475436 0.475458 0.498146 0.486083 0.475534 -0.904153 0.465502 -0.913727 0.502798 0.469307 0.503567 -0.844967 0.486457 -0.936951 0.463522 -0.892305 0.480837 -0.909459 0.477197 0.473226 -0.910098 0.455919 0.466790 -0.903618 0.473689 0.479880 0.471034 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 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 H 8.8651 0.5246 0.5245 0.5019 0.5139 0.5245 8.9042 0.5345 8.9137 0.4972 0.5307 0.4964 8.8450 0.5135 8.9370 0.5365 8.8923 0.5192 8.9095 0.5228 0.5268 8.9101 0.5441 0.5332 8.9036 0.5263 0.5201 0.5290 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 1.0000 -0.8651 0.4754 0.4755 0.4981 0.4861 0.4755 -0.9042 0.4655 -0.9137 0.5028 0.4693 0.5036 -0.8450 0.4865 -0.9370 0.4635 -0.8923 0.4808 -0.9095 0.4772 0.4732 -0.9101 0.4559 0.4668 -0.9036 0.4737 0.4799 0.4710 1.6939 0.7584 0.7583 0.7783 0.7479 0.7585 1.6483 0.7676 1.6641 0.7734 0.7993 0.7734 1.7633 0.7474 1.6312 0.8123 1.7093 0.7917 1.6568 0.7982 0.7612 1.6364 0.7814 0.8036 1.6655 0.7606 0.7928 0.7990 1.6939 0.7584 0.7583 0.7783 0.7479 0.7585 1.6483 0.7676 1.6641 0.7734 0.7993 0.7734 1.7633 0.7474 1.6312 0.8123 1.7093 0.7917 1.6568 0.7982 0.7612 1.6364 0.7814 0.8036 1.6655 0.7606 0.7928 0.7990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.7595 0.1620 0.5175 0.2602 0.7472 0.7568 0.7688 0.6771 0.1744 0.5414 0.5409 0.2301 0.1218 0.2325 0.7469 0.1255 0.6470 0.6726 0.1649 0.6279 0.1333 0.1505 0.6228 0.7604 0.7704 0.6705 0.7606 0.6398 0 1 0 2 0 17 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 10 12 11 24 12 13 12 27 14 15 14 27 15 21 16 17 16 23 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009701623 -686.974133963791 -0.68488 0.21277 -0.47211 -1.93287 0.29762 -1.63525 0.30083 -0.23912 0.06171 1.70315 4.32907 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3105,-1.9474,-3.5904;-3.1917,-2.0255,-3.9702;-2.0974,-2.8408,-3.3009;.9786,.7956,-.4822;3.5163,-1.7902,1.5065;-3.4512,-.5441,-1.0657;2.0733,.4762,3.3732;1.7275,-.2138,3.9481;.5977,1.7457,-.2694;.3381,1.7232,.7286;2.5479,-.0055,2.6678;-.2693,1.8596,-.8142;3.3381,-.8675,1.2928;4.1989,-.4916,1.0774;1.4265,-.5817,-.6847;.6599,-1.0707,-.2982;-2.5248,-.5235,-1.3287;-2.4727,-1.0415,-2.1689;-.0344,1.5711,2.1734;.7468,1.1818,2.6464;-.1725,2.4386,2.5691;-.78,-1.6511,.4701;-.8111,-1.0678,1.2357;-1.4564,-1.2863,-.1382;-1.5519,1.9692,-1.5918;-1.3235,2.0861,-2.5206;-1.9582,1.071,-1.5362;2.1548,-.7151,-.0435; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 586.4298869008 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 2.480e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.030 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3105,-1.9474,-3.5904;-3.1917,-2.0255,-3.9702;-2.0974,-2.8408,-3.3009;.9786,.7956,-.4822;3.5163,-1.7902,1.5065;-3.4512,-.5441,-1.0657;2.0733,.4762,3.3732;1.7275,-.2138,3.9481;.5977,1.7457,-.2694;.3381,1.7232,.7286;2.5479,-.0055,2.6678;-.2693,1.8596,-.8142;3.3381,-.8675,1.2928;4.1989,-.4916,1.0774;1.4265,-.5817,-.6847;.6599,-1.0707,-.2982;-2.5248,-.5235,-1.3287;-2.4727,-1.0415,-2.1689;-.0344,1.5711,2.1734;.7468,1.1818,2.6464;-.1725,2.4386,2.5691;-.78,-1.6511,.4701;-.8111,-1.0678,1.2357;-1.4564,-1.2863,-.1382;-1.5519,1.9692,-1.5918;-1.3235,2.0861,-2.5206;-1.9582,1.071,-1.5362;2.1548,-.7151,-.0435; 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 2022 GEPOL Volume 1059.6065 GEPOL Surface-area 870.6833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03710656 586.42988690 -1273.46699346 -2102.31008936 828.84309590 -0.14434203 -1369.68917132 682.65206476 2.00642354 44.999985083970 44.999985083970 89.999970167939 -45.139528797857 -4.024647042107 -49.164175839964 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2886 -530.9941 -530.6707 -530.5878 -530.5436 -530.4906 -530.3121 -530.2846 -530.1749 -31.7947 -30.9598 -30.8413 -30.5765 -30.4971 -30.3939 -30.1012 -30.0076 -29.8527 -17.0690 -16.9075 -16.5281 -16.3943 -16.3321 -16.2577 -16.2376 -16.1525 -16.0817 -15.9438 -13.6789 -13.4387 -13.3254 -12.7570 -12.5872 -12.5238 -12.2367 -11.9367 -11.7532 -10.6954 -10.6280 -10.4718 -10.4108 -10.3321 -10.2570 -10.1900 -10.0392 2.7688 3.3516 3.9368 4.3442 4.7825 5.0354 5.3977 6.0774 6.1770 6.2585 7.4983 7.7188 8.1134 8.8243 9.1620 9.3921 9.6175 10.2718 10.3909 20.7227 21.0849 22.0176 22.5272 22.6141 23.2402 23.4522 23.7228 23.8231 24.4116 24.7970 25.1044 25.3615 25.5799 25.9544 26.1856 26.5738 26.9269 26.9821 27.5133 27.7242 27.9140 28.0452 28.5020 28.7687 29.6368 30.2779 30.5206 30.8369 31.1606 31.5214 31.7154 31.8024 32.0564 32.3947 32.6365 33.1977 33.3541 33.6979 34.4069 34.8030 35.6444 36.1223 37.5936 39.2457 39.3318 46.6306 46.8263 47.0257 47.1365 47.5312 47.7567 47.7911 47.9275 47.9489 47.9914 48.0452 48.1371 48.1778 48.2338 48.2711 48.3367 48.3556 48.3801 48.5506 48.6065 48.7095 48.9037 49.1139 49.2409 49.6766 49.8383 50.8308 51.3189 52.3090 52.7126 53.1801 53.3696 53.5882 54.1453 54.7168 64.8083 64.9812 67.8825 68.2608 68.8213 69.2133 69.4623 70.8954 72.1516 72.4124 73.3894 73.9375 74.0026 74.8415 75.2504 75.4895 75.7466 78.7683 79.1156 686.5938 687.3649 689.4595 691.4132 692.9316 694.8712 695.6305 696.3710 698.6286 1.0000000 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 27 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 H -0.865057 0.475519 0.475464 0.498144 0.486077 0.475549 -0.904194 0.465543 -0.913753 0.502811 0.469315 0.503551 -0.844973 0.486451 -0.936988 0.463539 -0.892341 0.480853 -0.909477 0.477201 0.473175 -0.909993 0.455911 0.466790 -0.903719 0.473666 0.479898 0.471039 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 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 H 8.8651 0.5245 0.5245 0.5019 0.5139 0.5245 8.9042 0.5345 8.9138 0.4972 0.5307 0.4964 8.8450 0.5135 8.9370 0.5365 8.8923 0.5191 8.9095 0.5228 0.5268 8.9100 0.5441 0.5332 8.9037 0.5263 0.5201 0.5290 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 1.0000 -0.8651 0.4755 0.4755 0.4981 0.4861 0.4755 -0.9042 0.4655 -0.9138 0.5028 0.4693 0.5036 -0.8450 0.4865 -0.9370 0.4635 -0.8923 0.4809 -0.9095 0.4772 0.4732 -0.9100 0.4559 0.4668 -0.9037 0.4737 0.4799 0.4710 1.6941 0.7583 0.7583 0.7783 0.7479 0.7584 1.6483 0.7675 1.6640 0.7734 0.7993 0.7734 1.7633 0.7474 1.6312 0.8123 1.7093 0.7917 1.6567 0.7983 0.7612 1.6366 0.7814 0.8036 1.6654 0.7606 0.7928 0.7990 1.6941 0.7583 0.7583 0.7783 0.7479 0.7584 1.6483 0.7675 1.6640 0.7734 0.7993 0.7734 1.7633 0.7474 1.6312 0.8123 1.7093 0.7917 1.6567 0.7983 0.7612 1.6366 0.7814 0.8036 1.6654 0.7606 0.7928 0.7990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.7594 0.1622 0.5173 0.2603 0.7472 0.7568 0.7688 0.6770 0.1745 0.5414 0.5410 0.2301 0.1219 0.2325 0.7469 0.1255 0.6468 0.6727 0.1651 0.6276 0.1334 0.1506 0.6228 0.7605 0.7704 0.6704 0.7606 0.6397 0 1 0 2 0 17 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 10 12 11 24 12 13 12 27 14 15 14 27 15 21 16 17 16 23 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009702821 -686.974148087396 -0.68588 0.21190 -0.47398 -1.93609 0.29560 -1.64049 0.30503 -0.23901 0.06602 1.70886 4.34359 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3105,-1.9474,-3.5904;-3.1917,-2.0255,-3.9702;-2.0974,-2.8408,-3.3009;.9786,.7956,-.4822;3.5163,-1.7902,1.5065;-3.4512,-.5441,-1.0657;2.0733,.4762,3.3732;1.7275,-.2138,3.9481;.5977,1.7457,-.2694;.3381,1.7232,.7286;2.5479,-.0055,2.6678;-.2693,1.8596,-.8142;3.3381,-.8675,1.2928;4.1989,-.4916,1.0774;1.4265,-.5817,-.6847;.6599,-1.0707,-.2982;-2.5248,-.5235,-1.3287;-2.4727,-1.0415,-2.1689;-.0344,1.5711,2.1734;.7468,1.1818,2.6464;-.1725,2.4386,2.5691;-.78,-1.6511,.4701;-.8111,-1.0678,1.2357;-1.4564,-1.2863,-.1382;-1.5519,1.9692,-1.5918;-1.3235,2.0861,-2.5206;-1.9582,1.071,-1.5362;2.1548,-.7151,-.0435; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 586.4298869008 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 2.480e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.053 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3105,-1.9474,-3.5904;-3.1917,-2.0255,-3.9702;-2.0974,-2.8408,-3.3009;.9786,.7956,-.4822;3.5163,-1.7902,1.5065;-3.4512,-.5441,-1.0657;2.0733,.4762,3.3732;1.7275,-.2138,3.9481;.5977,1.7457,-.2694;.3381,1.7232,.7286;2.5479,-.0055,2.6678;-.2693,1.8596,-.8142;3.3381,-.8675,1.2928;4.1989,-.4916,1.0774;1.4265,-.5817,-.6847;.6599,-1.0707,-.2982;-2.5248,-.5235,-1.3287;-2.4727,-1.0415,-2.1689;-.0344,1.5711,2.1734;.7468,1.1818,2.6464;-.1725,2.4386,2.5691;-.78,-1.6511,.4701;-.8111,-1.0678,1.2357;-1.4564,-1.2863,-.1382;-1.5519,1.9692,-1.5918;-1.3235,2.0861,-2.5206;-1.9582,1.071,-1.5362;2.1548,-.7151,-.0435; 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 2022 GEPOL Volume 1059.6065 GEPOL Surface-area 870.6833 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.03711481 586.42988690 -1273.46700171 -2102.31003626 828.84303455 -0.14433643 -1369.68920468 682.65208986 2.00642351 44.999985071172 44.999985071172 89.999970142343 -45.139515067306 -4.024647044532 -49.164162111838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2903 -530.9951 -530.6697 -530.5854 -530.5391 -530.4819 -530.3108 -530.2793 -530.1959 -31.7947 -30.9601 -30.8412 -30.5748 -30.4960 -30.3960 -30.1005 -30.0065 -29.8553 -17.0687 -16.9073 -16.5284 -16.3938 -16.3312 -16.2551 -16.2377 -16.1519 -16.0815 -15.9485 -13.6778 -13.4389 -13.3253 -12.7564 -12.5889 -12.5235 -12.2363 -11.9379 -11.7529 -10.6955 -10.6262 -10.4718 -10.4105 -10.3302 -10.2562 -10.1894 -10.0444 2.7686 3.3515 3.9368 4.3444 4.7821 5.0354 5.3981 6.0772 6.1765 6.2583 7.4985 7.7188 8.1135 8.8237 9.1626 9.3923 9.6171 10.2724 10.3916 20.7231 21.0850 22.0178 22.5269 22.6142 23.2398 23.4521 23.7228 23.8233 24.4117 24.7958 25.1052 25.3608 25.5809 25.9545 26.1857 26.5731 26.9261 26.9823 27.5135 27.7237 27.9139 28.0452 28.5017 28.7686 29.6369 30.2780 30.5204 30.8366 31.1605 31.5216 31.7152 31.8032 32.0561 32.3946 32.6369 33.1975 33.3546 33.6990 34.4074 34.8028 35.6445 36.1209 37.5937 39.2455 39.3322 46.6302 46.8264 47.0259 47.1361 47.5312 47.7564 47.7916 47.9279 47.9488 47.9921 48.0461 48.1370 48.1782 48.2336 48.2717 48.3377 48.3557 48.3806 48.5506 48.6066 48.7055 48.9036 49.1136 49.2399 49.6779 49.8379 50.8300 51.3198 52.3091 52.7127 53.1807 53.3696 53.5895 54.1459 54.7144 64.8080 64.9808 67.8803 68.2607 68.8217 69.2131 69.4646 70.8954 72.1513 72.4118 73.3900 73.9375 74.0000 74.8424 75.2509 75.4892 75.7480 78.7688 79.1160 686.5932 687.3654 689.4607 691.4077 692.9310 694.8719 695.6322 696.3726 698.6290 1.0000000 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 27 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 H -0.865047 0.475519 0.475481 0.498128 0.486078 0.475542 -0.904213 0.465539 -0.913804 0.502827 0.469330 0.503533 -0.844978 0.486450 -0.936943 0.463585 -0.892374 0.480889 -0.909422 0.477186 0.473144 -0.910154 0.455987 0.466864 -0.903706 0.473635 0.479916 0.471010 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 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 H 8.8650 0.5245 0.5245 0.5019 0.5139 0.5245 8.9042 0.5345 8.9138 0.4972 0.5307 0.4965 8.8450 0.5135 8.9369 0.5364 8.8924 0.5191 8.9094 0.5228 0.5269 8.9102 0.5440 0.5331 8.9037 0.5264 0.5201 0.5290 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 1.0000 -0.8650 0.4755 0.4755 0.4981 0.4861 0.4755 -0.9042 0.4655 -0.9138 0.5028 0.4693 0.5035 -0.8450 0.4865 -0.9369 0.4636 -0.8924 0.4809 -0.9094 0.4772 0.4731 -0.9102 0.4560 0.4669 -0.9037 0.4736 0.4799 0.4710 1.6941 0.7583 0.7582 0.7784 0.7479 0.7584 1.6483 0.7676 1.6639 0.7734 0.7993 0.7735 1.7633 0.7474 1.6313 0.8123 1.7093 0.7917 1.6567 0.7983 0.7612 1.6364 0.7813 0.8035 1.6654 0.7607 0.7927 0.7990 1.6941 0.7583 0.7582 0.7784 0.7479 0.7584 1.6483 0.7676 1.6639 0.7734 0.7993 0.7735 1.7633 0.7474 1.6313 0.8123 1.7093 0.7917 1.6567 0.7983 0.7612 1.6364 0.7813 0.8035 1.6654 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