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:-1.6744,-5.1821,1.1159;-2.0034,-5.7946,.4493;-1.1768,-5.7356,1.7233;-.0502,-2.2263,.5684;.9295,-3.9018,.0644;-1.922,2.8309,-.6227;1.0572,2.8103,1.0699;1.0047,3.1466,1.9701;-.1257,-1.3173,1.0511;-1.0378,-.893,.8343;.1359,2.7099,.7668;.6129,-.6835,.6949;.0527,-3.5474,-.1166;-.5735,-4.1686,.3309;1.9307,3.7522,-1.4678;2.8709,3.5687,-1.5494;-1.3291,2.1457,-.2968;-.7591,1.9016,-1.0598;-2.3398,-.2081,.5065;-2.802,-.061,1.3388;-2.0587,.6893,.2053;.5879,1.4712,-2.1149;1.1082,2.303,-2.0379;.4628,1.3119,-3.0556;1.658,.2336,.1821;1.5587,1.0824,.6597;1.3819,.4618,-.7256;1.7379,3.608,-.5251; 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 579.3620162870 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 2.404e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.018 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:-1.6744,-5.1821,1.1159;-2.0034,-5.7946,.4493;-1.1768,-5.7356,1.7233;-.0502,-2.2263,.5684;.9295,-3.9018,.0644;-1.922,2.8309,-.6227;1.0572,2.8103,1.0699;1.0047,3.1466,1.9701;-.1257,-1.3173,1.0511;-1.0378,-.893,.8343;.1359,2.7099,.7668;.6129,-.6835,.6949;.0527,-3.5474,-.1166;-.5735,-4.1686,.3309;1.9307,3.7522,-1.4678;2.8709,3.5687,-1.5494;-1.3291,2.1457,-.2968;-.7591,1.9016,-1.0598;-2.3398,-.2081,.5065;-2.802,-.061,1.3388;-2.0587,.6893,.2053;.5879,1.4712,-2.1149;1.1082,2.303,-2.0379;.4628,1.3119,-3.0556;1.658,.2336,.1821;1.5587,1.0824,.6597;1.3819,.4618,-.7256;1.7379,3.608,-.5251; 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 2028 GEPOL Volume 1062.2036 GEPOL Surface-area 863.6324 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.03757207 579.36201629 -1266.39958836 -2088.24819491 821.84860655 -0.13461219 -1369.67270370 682.63513163 2.00644919 45.000046441488 45.000046441488 90.000092882976 -45.135997216986 -4.024588540026 -49.160585757012 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 -531.3225 -530.6552 -530.6056 -530.5458 -530.5386 -530.5368 -530.5161 -530.4582 -530.3150 -31.8252 -30.8404 -30.7552 -30.6316 -30.3873 -30.3430 -30.2798 -30.1292 -29.9388 -17.1550 -17.1061 -16.6984 -16.3976 -16.3484 -16.3287 -16.2381 -16.1062 -15.9821 -15.8402 -13.7161 -13.4706 -13.0964 -12.6757 -12.5878 -12.4634 -12.2812 -12.0011 -11.6749 -10.7524 -10.5065 -10.4604 -10.4414 -10.3772 -10.3141 -10.2875 -10.2000 2.7562 3.5268 4.1404 4.5308 4.7262 4.9329 5.1658 5.8944 6.2077 7.3514 7.4474 7.7993 7.9377 8.5206 8.6588 8.9023 9.2280 10.2175 10.4669 20.7555 21.5216 21.6250 22.6099 23.0555 23.2546 23.5358 23.9478 24.0340 24.4419 24.8131 25.0269 25.5053 25.8278 25.9048 26.1883 26.5852 26.9234 26.9971 27.0844 27.4543 27.7567 28.4620 28.6366 29.2075 29.6776 29.9954 30.3120 31.4187 31.5774 31.6571 31.6843 31.7582 31.8176 32.4124 32.7271 32.9654 33.5861 33.9132 34.1489 34.8739 35.5030 36.6934 37.5059 38.9802 39.1514 46.0640 46.7490 46.8496 46.8922 47.5912 47.7900 47.8761 47.9386 47.9905 48.1112 48.1731 48.1834 48.2347 48.2907 48.3050 48.3884 48.4164 48.4879 48.5442 48.5991 48.7783 49.0270 49.0550 49.5842 49.8696 50.1369 51.2436 51.6351 51.9603 52.8600 53.3198 53.4768 53.7786 54.3889 54.6138 65.0508 66.9027 67.4577 67.6284 68.4837 68.7487 69.1090 69.5988 72.0564 72.5153 73.1831 73.3538 73.6263 73.8197 74.3549 74.9442 75.3269 78.7402 79.0622 686.1738 687.2230 690.0587 691.4004 692.5445 694.4973 694.9402 695.6863 698.3371 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 -0.865424 0.475856 0.475208 0.507795 0.473448 0.475909 -0.885442 0.475217 -0.916124 0.503222 0.468343 0.506992 -0.905443 0.478171 -0.897564 0.465087 -0.888954 0.476148 -0.902975 0.473950 0.479401 -0.895172 0.468410 0.474442 -0.918025 0.467796 0.468556 0.461172 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 8.8654 0.5241 0.5248 0.4922 0.5266 0.5241 8.8854 0.5248 8.9161 0.4968 0.5317 0.4930 8.9054 0.5218 8.8976 0.5349 8.8890 0.5239 8.9030 0.5261 0.5206 8.8952 0.5316 0.5256 8.9180 0.5322 0.5314 0.5388 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 -0.8654 0.4759 0.4752 0.5078 0.4734 0.4759 -0.8854 0.4752 -0.9161 0.5032 0.4683 0.5070 -0.9054 0.4782 -0.8976 0.4651 -0.8890 0.4761 -0.9030 0.4739 0.4794 -0.8952 0.4684 0.4744 -0.9180 0.4678 0.4686 0.4612 1.6934 0.7579 0.7586 0.7684 0.7608 0.7591 1.7001 0.7605 1.6602 0.7745 0.7957 0.7693 1.6618 0.7958 1.6481 0.7684 1.7050 0.7931 1.6667 0.7603 0.7929 1.6918 0.8027 0.7613 1.6533 0.8028 0.7992 0.8043 1.6934 0.7579 0.7586 0.7684 0.7608 0.7591 1.7001 0.7605 1.6602 0.7745 0.7957 0.7693 1.6618 0.7958 1.6481 0.7684 1.7050 0.7931 1.6667 0.7603 0.7929 1.6918 0.8027 0.7613 1.6533 0.8028 0.7992 0.8043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7592 0.7597 0.1613 0.5325 0.2351 0.7606 0.7577 0.7580 0.6799 0.1265 0.1065 0.5391 0.5277 0.2339 0.1136 0.2401 0.6339 0.7703 0.1546 0.6982 0.6462 0.1510 0.1436 0.7605 0.6404 0.6461 0.7583 0.1107 0.6772 0.6880 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 6 27 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009789642 -686.971187097783 -0.16074 -0.27432 -0.43506 -0.15241 -0.80687 -0.95928 0.14822 0.38530 0.53352 1.18074 3.00119 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:-1.6755,-5.1832,1.1182;-2.0071,-5.7958,.4533;-1.1702,-5.7379,1.7213;-.0518,-2.2257,.5677;.9288,-3.9021,.0625;-1.9239,2.8302,-.6243;1.0553,2.81,1.07;1.001,3.1463,1.97;-.1233,-1.3171,1.0523;-1.0358,-.8912,.8404;.1346,2.7082,.7655;.6145,-.6841,.6932;.0514,-3.5464,-.117;-.5753,-4.1673,.3306;1.9332,3.753,-1.4656;2.8728,3.5612,-1.5453;-1.3301,2.1457,-.2985;-.7589,1.9032,-1.0611;-2.3378,-.2083,.5079;-2.8014,-.0581,1.3393;-2.0583,.6881,.2023;.5877,1.4729,-2.1165;1.1082,2.3043,-2.037;.4629,1.3163,-3.0577;1.6594,.2341,.1804;1.5582,1.0823,.6587;1.383,.4623,-.7272;1.7358,3.6071,-.5241; 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 579.2890834509 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 2.405e-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 0.014 sec Total time needed 0.021 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:-1.6755,-5.1832,1.1182;-2.0071,-5.7958,.4533;-1.1702,-5.7379,1.7213;-.0518,-2.2257,.5677;.9288,-3.9021,.0625;-1.9239,2.8302,-.6243;1.0553,2.81,1.07;1.001,3.1463,1.97;-.1233,-1.3171,1.0523;-1.0358,-.8912,.8404;.1346,2.7082,.7655;.6145,-.6841,.6932;.0514,-3.5464,-.117;-.5753,-4.1673,.3306;1.9332,3.753,-1.4656;2.8728,3.5612,-1.5453;-1.3301,2.1457,-.2985;-.7589,1.9032,-1.0611;-2.3378,-.2083,.5079;-2.8014,-.0581,1.3393;-2.0583,.6881,.2023;.5877,1.4729,-2.1165;1.1082,2.3043,-2.037;.4629,1.3163,-3.0577;1.6594,.2341,.1804;1.5582,1.0823,.6587;1.383,.4623,-.7272;1.7358,3.6071,-.5241; 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 2023 GEPOL Volume 1062.3221 GEPOL Surface-area 863.7482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03758341 579.28908345 -1266.32666686 -2088.09701831 821.77035145 -0.13480767 -1369.66197835 682.62439494 2.00646503 45.000043668664 45.000043668664 90.000087337327 -45.134704963216 -4.024458107182 -49.159163070398 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 -531.3251 -530.6579 -530.6049 -530.5457 -530.5390 -530.5373 -530.5159 -530.4594 -530.3127 -31.8248 -30.8374 -30.7467 -30.6299 -30.3849 -30.3402 -30.2750 -30.1266 -29.9366 -17.1533 -17.1059 -16.6990 -16.3961 -16.3483 -16.3148 -16.2296 -16.1035 -15.9815 -15.8377 -13.7148 -13.4700 -13.0930 -12.6755 -12.5898 -12.4602 -12.2801 -12.0006 -11.6753 -10.7511 -10.5061 -10.4577 -10.4412 -10.3773 -10.3144 -10.2871 -10.1979 2.7537 3.5196 4.1376 4.5303 4.7218 4.9296 5.1643 5.8912 6.1983 7.3484 7.4470 7.7988 7.9398 8.5168 8.6533 8.8938 9.2259 10.2160 10.4627 20.7590 21.5191 21.6325 22.6153 23.0549 23.2557 23.5328 23.9449 24.0284 24.4445 24.8123 25.0279 25.5010 25.8261 25.9047 26.1846 26.5888 26.9149 27.0002 27.0837 27.4488 27.7559 28.4632 28.6355 29.2054 29.6766 29.9939 30.3119 31.4148 31.5824 31.6501 31.6629 31.7548 31.8184 32.4094 32.7278 32.9727 33.5852 33.9113 34.1511 34.8727 35.4960 36.6987 37.5129 38.9739 39.1652 46.0614 46.7449 46.8505 46.8909 47.5927 47.7913 47.8754 47.9413 47.9914 48.1105 48.1767 48.1858 48.2361 48.2926 48.3102 48.3902 48.4141 48.4885 48.5436 48.6044 48.7785 49.0324 49.0610 49.5848 49.8699 50.1328 51.2454 51.6313 51.9673 52.8627 53.3195 53.4767 53.7788 54.3864 54.6242 65.0189 66.9053 67.4513 67.6293 68.4793 68.7135 69.0977 69.5951 72.0643 72.4712 73.1802 73.3390 73.6224 73.8005 74.3555 74.9275 75.2950 78.7407 79.0520 686.1707 687.2145 690.0590 691.4088 692.5481 694.4821 694.9387 695.6861 698.3343 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 -0.865394 0.475607 0.475332 0.507829 0.473562 0.475919 -0.885504 0.475240 -0.916101 0.503202 0.468350 0.506968 -0.905237 0.478056 -0.897614 0.465116 -0.888960 0.476158 -0.902960 0.473967 0.479377 -0.895161 0.468242 0.474473 -0.917889 0.467776 0.468537 0.461111 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 8.8654 0.5244 0.5247 0.4922 0.5264 0.5241 8.8855 0.5248 8.9161 0.4968 0.5317 0.4930 8.9052 0.5219 8.8976 0.5349 8.8890 0.5238 8.9030 0.5260 0.5206 8.8952 0.5318 0.5255 8.9179 0.5322 0.5315 0.5389 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 -0.8654 0.4756 0.4753 0.5078 0.4736 0.4759 -0.8855 0.4752 -0.9161 0.5032 0.4683 0.5070 -0.9052 0.4781 -0.8976 0.4651 -0.8890 0.4762 -0.9030 0.4740 0.4794 -0.8952 0.4682 0.4745 -0.9179 0.4678 0.4685 0.4611 1.6934 0.7581 0.7586 0.7683 0.7607 0.7591 1.7000 0.7605 1.6603 0.7745 0.7957 0.7693 1.6620 0.7959 1.6481 0.7684 1.7050 0.7931 1.6668 0.7603 0.7930 1.6917 0.8029 0.7613 1.6534 0.8028 0.7992 0.8045 1.6934 0.7581 0.7586 0.7683 0.7607 0.7591 1.7000 0.7605 1.6603 0.7745 0.7957 0.7693 1.6620 0.7959 1.6481 0.7684 1.7050 0.7931 1.6668 0.7603 0.7930 1.6917 0.8029 0.7613 1.6534 0.8028 0.7992 0.8045 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7594 0.7596 0.1612 0.5323 0.2351 0.7605 0.7577 0.7580 0.6798 0.1264 0.1067 0.5391 0.5279 0.2340 0.1137 0.2399 0.6342 0.7703 0.1547 0.6981 0.6461 0.1510 0.1437 0.7605 0.6404 0.6462 0.7583 0.1105 0.6773 0.6882 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 6 27 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009789723 -686.971200804696 -0.16822 -0.27411 -0.44233 -0.15891 -0.80827 -0.96718 0.14347 0.38562 0.52909 1.18786 3.01931 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:-1.6755,-5.1832,1.1182;-2.0071,-5.7958,.4533;-1.1702,-5.7379,1.7213;-.0518,-2.2257,.5677;.9288,-3.9021,.0625;-1.9239,2.8302,-.6243;1.0553,2.81,1.07;1.001,3.1463,1.97;-.1233,-1.3171,1.0523;-1.0358,-.8912,.8404;.1346,2.7082,.7655;.6145,-.6841,.6932;.0514,-3.5464,-.117;-.5753,-4.1673,.3306;1.9332,3.753,-1.4656;2.8728,3.5612,-1.5453;-1.3301,2.1457,-.2985;-.7589,1.9032,-1.0611;-2.3378,-.2083,.5079;-2.8014,-.0581,1.3393;-2.0583,.6881,.2023;.5877,1.4729,-2.1165;1.1082,2.3043,-2.037;.4629,1.3163,-3.0577;1.6594,.2341,.1804;1.5582,1.0823,.6587;1.383,.4623,-.7272;1.7358,3.6071,-.5241; 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 579.2890834509 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 2.405e-02 Time for diagonalization 0.007 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 0.023 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:-1.6755,-5.1832,1.1182;-2.0071,-5.7958,.4533;-1.1702,-5.7379,1.7213;-.0518,-2.2257,.5677;.9288,-3.9021,.0625;-1.9239,2.8302,-.6243;1.0553,2.81,1.07;1.001,3.1463,1.97;-.1233,-1.3171,1.0523;-1.0358,-.8912,.8404;.1346,2.7082,.7655;.6145,-.6841,.6932;.0514,-3.5464,-.117;-.5753,-4.1673,.3306;1.9332,3.753,-1.4656;2.8728,3.5612,-1.5453;-1.3301,2.1457,-.2985;-.7589,1.9032,-1.0611;-2.3378,-.2083,.5079;-2.8014,-.0581,1.3393;-2.0583,.6881,.2023;.5877,1.4729,-2.1165;1.1082,2.3043,-2.037;.4629,1.3163,-3.0577;1.6594,.2341,.1804;1.5582,1.0823,.6587;1.383,.4623,-.7272;1.7358,3.6071,-.5241; 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 2023 GEPOL Volume 1062.3221 GEPOL Surface-area 863.7482 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.03761904 579.28908345 -1266.32670249 -2088.09883685 821.77213436 -0.13480750 -1369.66429379 682.62667475 2.00646172 45.000043669478 45.000043669478 90.000087338956 -45.134769502141 -4.024460426032 -49.159229928173 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 -531.3253 -530.6649 -530.6053 -530.5470 -530.5413 -530.5388 -530.5164 -530.4590 -530.3176 -31.8251 -30.8381 -30.7488 -30.6303 -30.3855 -30.3413 -30.2764 -30.1275 -29.9373 -17.1538 -17.1060 -16.6992 -16.3964 -16.3485 -16.3167 -16.2318 -16.1040 -15.9816 -15.8385 -13.7153 -13.4702 -13.0942 -12.6766 -12.5905 -12.4606 -12.2810 -12.0015 -11.6757 -10.7521 -10.5064 -10.4601 -10.4414 -10.3778 -10.3149 -10.2877 -10.1993 2.7537 3.5185 4.1372 4.5302 4.7210 4.9289 5.1638 5.8910 6.1969 7.3481 7.4469 7.7987 7.9394 8.5165 8.6529 8.8933 9.2257 10.2159 10.4621 20.7586 21.5189 21.6324 22.6148 23.0541 23.2555 23.5323 23.9448 24.0281 24.4440 24.8120 25.0275 25.4999 25.8253 25.9042 26.1835 26.5878 26.9144 26.9999 27.0833 27.4483 27.7552 28.4626 28.6350 29.2049 29.6764 29.9936 30.3118 31.4143 31.5804 31.6478 31.6621 31.7544 31.8179 32.4084 32.7274 32.9719 33.5851 33.9110 34.1499 34.8725 35.4958 36.6984 37.5127 38.9731 39.1649 46.0609 46.7442 46.8498 46.8906 47.5911 47.7910 47.8749 47.9404 47.9906 48.1100 48.1754 48.1853 48.2359 48.2919 48.3085 48.3897 48.4139 48.4878 48.5436 48.6040 48.7779 49.0308 49.0599 49.5842 49.8693 50.1325 51.2452 51.6309 51.9664 52.8624 53.3190 53.4759 53.7785 54.3863 54.6239 65.0168 66.9044 67.4508 67.6292 68.4789 68.7122 69.0973 69.5951 72.0640 72.4690 73.1797 73.3386 73.6220 73.8003 74.3555 74.9268 75.2941 78.7404 79.0514 686.1695 687.2098 690.0573 691.4080 692.5460 694.4788 694.9379 695.6854 698.3336 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 -0.865473 0.475661 0.475333 0.507840 0.473586 0.475924 -0.885503 0.475239 -0.916088 0.503207 0.468353 0.506967 -0.905283 0.478086 -0.897685 0.465123 -0.888971 0.476160 -0.902978 0.473964 0.479393 -0.895161 0.468257 0.474469 -0.917890 0.467780 0.468537 0.461155 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 8.8655 0.5243 0.5247 0.4922 0.5264 0.5241 8.8855 0.5248 8.9161 0.4968 0.5316 0.4930 8.9053 0.5219 8.8977 0.5349 8.8890 0.5238 8.9030 0.5260 0.5206 8.8952 0.5317 0.5255 8.9179 0.5322 0.5315 0.5388 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 -0.8655 0.4757 0.4753 0.5078 0.4736 0.4759 -0.8855 0.4752 -0.9161 0.5032 0.4684 0.5070 -0.9053 0.4781 -0.8977 0.4651 -0.8890 0.4762 -0.9030 0.4740 0.4794 -0.8952 0.4683 0.4745 -0.9179 0.4678 0.4685 0.4612 1.6933 0.7580 0.7586 0.7683 0.7607 0.7591 1.7001 0.7605 1.6603 0.7745 0.7957 0.7693 1.6620 0.7959 1.6481 0.7684 1.7050 0.7931 1.6668 0.7603 0.7930 1.6917 0.8029 0.7613 1.6534 0.8028 0.7992 0.8044 1.6933 0.7580 0.7586 0.7683 0.7607 0.7591 1.7001 0.7605 1.6603 0.7745 0.7957 0.7693 1.6620 0.7959 1.6481 0.7684 1.7050 0.7931 1.6668 0.7603 0.7930 1.6917 0.8029 0.7613 1.6534 0.8028 0.7992 0.8044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7594 0.7596 0.1612 0.5323 0.2351 0.7605 0.7577 0.7580 0.6798 0.1264 0.1067 0.5391 0.5279 0.2340 0.1137 0.2399 0.6342 0.7702 0.1547 0.6980 0.6461 0.1510 0.1437 0.7605 0.6404 0.6462 0.7583 0.1105 0.6774 0.6882 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 6 27 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009789723 -686.971236436945 -0.16822 -0.27428 -0.44249 -0.15891 -0.80820 -0.96711 0.14347 0.38557 0.52904 1.18785 3.01927