Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.2163,-1.4359,.9889;1.1788,-1.8605,.0986;1.7022,-2.0458,1.5532;-2.813,-2.5102,.1926;-.3824,-.8237,1.5932;.2686,-1.9701,-1.7824;1.529,2.7438,1.6449;1.9189,2.1087,1.0013;-.9756,2.1485,.8184;-.1077,2.4488,1.177;1.594,2.2946,2.4947;-1.5963,2.8619,.9949;-1.2398,-.4381,1.8573;-1.1986,.4877,1.5501;-2.8538,-1.5607,.0341;-2.2956,-1.1631,.7474;1.152,-2.3379,-1.5523;1.7707,-1.6882,-1.9024;.0193,1.3778,-1.6979;-.4197,1.7132,-.8946;-.3976,.5112,-1.8525;-1.2162,-1.135,-2.022;-1.6856,-1.3377,-2.8378;-1.8596,-1.3055,-1.2868;2.3279,.8889,-.2057;1.5787,1.0369,-.8208;2.0661,.0936,.2909; 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 605.3609217224 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 3.133e-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:1.2163,-1.4359,.9889;1.1788,-1.8605,.0986;1.7022,-2.0458,1.5532;-2.813,-2.5102,.1926;-.3824,-.8237,1.5932;.2686,-1.9701,-1.7824;1.529,2.7438,1.6449;1.9189,2.1087,1.0013;-.9756,2.1485,.8184;-.1077,2.4488,1.177;1.594,2.2946,2.4947;-1.5963,2.8619,.9949;-1.2398,-.4381,1.8573;-1.1986,.4877,1.5501;-2.8538,-1.5607,.0341;-2.2956,-1.1631,.7474;1.152,-2.3379,-1.5523;1.7707,-1.6882,-1.9024;.0193,1.3778,-1.6979;-.4197,1.7132,-.8946;-.3976,.5112,-1.8525;-1.2162,-1.135,-2.022;-1.6856,-1.3377,-2.8378;-1.8596,-1.3055,-1.2868;2.3279,.8889,-.2057;1.5787,1.0369,-.8208;2.0661,.0936,.2909; 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 1940 GEPOL Volume 1045.6646 GEPOL Surface-area 836.7955 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59200554 605.36092172 -1291.95292726 -2152.88322622 860.93029896 -0.07299210 -1368.86661611 682.27461058 2.00632794 44.999982703748 44.999982703748 89.999965407495 -45.100462954536 -4.022908590670 -49.123371545206 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 -530.3135 -530.2883 -530.2736 -530.1090 -530.0991 -530.0561 -529.8175 -529.8172 -529.7478 -30.5613 -30.3979 -30.2781 -30.0885 -29.9636 -29.8397 -29.6597 -29.5057 -29.3991 -16.2232 -16.1685 -16.0836 -15.9151 -15.8227 -15.8006 -15.7161 -15.6763 -15.4764 -13.3426 -13.1582 -12.9751 -12.3740 -12.3383 -12.0553 -11.8930 -11.7721 -11.3057 -10.1923 -10.1774 -10.1545 -10.0267 -9.9997 -9.9680 -9.7797 -9.7614 -9.6743 2.7451 3.9518 4.2839 4.7013 5.0422 5.3460 6.1348 6.6124 7.1533 7.9668 8.4235 8.6633 9.1037 9.1703 9.4518 9.5820 9.8079 10.1174 22.2540 22.5093 22.7718 23.0010 23.3506 23.9944 24.0644 24.4580 24.8383 24.9374 25.2165 25.5790 25.8564 26.2429 26.3397 27.2199 27.4055 27.4591 27.6332 27.9804 28.2409 28.4643 28.8552 29.0453 30.3071 30.6733 30.8863 31.0318 31.3956 31.5947 32.1307 32.2343 32.7454 33.1424 33.3785 33.4682 33.7536 33.8052 34.0261 35.8594 36.5850 36.6587 38.8277 39.4292 40.2512 46.7224 47.4321 47.7737 48.2059 48.2587 48.3243 48.3612 48.4093 48.4545 48.4830 48.5557 48.5798 48.6140 48.6899 48.7810 48.8144 48.9271 48.9475 48.9798 48.9878 49.2772 49.3303 49.4594 49.4917 50.3517 50.6349 51.3324 52.8826 53.0958 53.3322 53.6005 53.8981 54.5750 54.9342 55.1565 55.9755 67.9670 68.2429 68.7579 69.2984 69.4394 69.6895 69.8627 70.8241 70.9479 73.6353 74.2986 74.5098 74.5492 74.7252 75.1311 75.3076 75.6201 76.3730 687.9127 688.4916 689.0442 693.7786 693.9786 695.1206 695.4919 696.1464 696.4347 -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 -0.897776 0.466848 0.467733 0.459041 0.454581 0.468174 -0.912196 0.457568 -0.896685 0.466065 0.459146 0.469005 -0.947245 0.454371 -0.917758 0.462596 -0.913602 0.456571 -0.946423 0.448366 0.452040 -0.901044 0.469762 0.471607 -0.943310 0.445303 0.447262 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 8.8978 0.5332 0.5323 0.5410 0.5454 0.5318 8.9122 0.5424 8.8967 0.5339 0.5409 0.5310 8.9472 0.5456 8.9178 0.5374 8.9136 0.5434 8.9464 0.5516 0.5480 8.9010 0.5302 0.5284 8.9433 0.5547 0.5527 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 -0.8978 0.4668 0.4677 0.4590 0.4546 0.4682 -0.9122 0.4576 -0.8967 0.4661 0.4591 0.4690 -0.9472 0.4544 -0.9178 0.4626 -0.9136 0.4566 -0.9464 0.4484 0.4520 -0.9010 0.4698 0.4716 -0.9433 0.4453 0.4473 1.6844 0.8069 0.7661 0.7736 0.8169 0.8042 1.6309 0.8180 1.6866 0.8073 0.7737 0.7654 1.5965 0.8167 1.6275 0.8140 1.6336 0.7787 1.5891 0.8210 0.8186 1.6862 0.7640 0.8046 1.5955 0.8296 0.8233 1.6844 0.8069 0.7661 0.7736 0.8169 0.8042 1.6309 0.8180 1.6866 0.8073 0.7737 0.7654 1.5965 0.8167 1.6275 0.8140 1.6336 0.7787 1.5891 0.8210 0.8186 1.6862 0.7640 0.8046 1.5955 0.8296 0.8233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6345 0.7645 0.1284 0.1196 0.1693 0.7743 0.6873 0.6586 0.1451 0.6577 0.1678 0.7745 0.1612 0.6365 0.7632 0.1280 0.1222 0.6888 0.1753 0.6393 0.1818 0.7726 0.6977 0.6985 0.1500 0.1184 0.7621 0.6196 0.6808 0.7008 0 1 0 2 0 4 0 26 1 16 3 14 4 12 5 16 5 21 6 7 6 9 6 10 7 24 8 9 8 11 8 13 8 19 12 13 12 15 14 15 14 23 16 17 18 19 18 20 18 25 20 21 21 22 21 23 24 25 24 26 -0.010486434 -686.523109001456 -0.49631 -0.17105 -0.66737 -1.37386 -0.19311 -1.56698 0.48709 0.01261 0.49970 1.77496 4.51160 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.2161,-1.4329,.9922;1.1788,-1.8594,.1029;1.7084,-2.0388,1.5546;-2.8103,-2.5087,.1929;-.3808,-.8219,1.5954;.2696,-1.9704,-1.784;1.5279,2.7376,1.644;1.9152,2.1014,.9998;-.9771,2.1471,.8209;-.1081,2.449,1.1765;1.5984,2.2913,2.4937;-1.598,2.8611,.9952;-1.2396,-.4379,1.8578;-1.1974,.4881,1.5515;-2.8507,-1.5608,.0307;-2.2963,-1.1597,.7459;1.1497,-2.3401,-1.5464;1.7736,-1.6981,-1.902;.0188,1.3788,-1.6947;-.4275,1.7197,-.8985;-.4077,.5175,-1.8559;-1.2138,-1.1342,-2.0242;-1.6829,-1.3341,-2.8405;-1.8571,-1.3053,-1.2887;2.3274,.8886,-.2059;1.5748,1.0362,-.8163;2.0696,.0887,.2854; 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 605.5717093462 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 3.132e-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 0.010 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:1.2161,-1.4329,.9922;1.1788,-1.8594,.1029;1.7084,-2.0388,1.5546;-2.8103,-2.5087,.1929;-.3808,-.8219,1.5954;.2696,-1.9704,-1.784;1.5279,2.7376,1.644;1.9152,2.1014,.9998;-.9771,2.1471,.8209;-.1081,2.449,1.1765;1.5984,2.2913,2.4937;-1.598,2.8611,.9952;-1.2396,-.4379,1.8578;-1.1974,.4881,1.5515;-2.8507,-1.5608,.0307;-2.2963,-1.1597,.7459;1.1497,-2.3401,-1.5464;1.7736,-1.6981,-1.902;.0188,1.3788,-1.6947;-.4275,1.7197,-.8985;-.4077,.5175,-1.8559;-1.2138,-1.1342,-2.0242;-1.6829,-1.3341,-2.8405;-1.8571,-1.3053,-1.2887;2.3274,.8886,-.2059;1.5748,1.0362,-.8163;2.0696,.0887,.2854; 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 1045.2729 GEPOL Surface-area 836.0278 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59206631 605.57170935 -1292.16377565 -2153.33192501 861.16814935 -0.07266580 -1368.87362501 682.28155870 2.00631778 44.999995892261 44.999995892261 89.999991784523 -45.101541518211 -4.023113771992 -49.124655290204 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 -530.3122 -530.2831 -530.2737 -530.1040 -530.0882 -530.0555 -529.8150 -529.8136 -529.7487 -30.5625 -30.3966 -30.2815 -30.0891 -29.9645 -29.8404 -29.6605 -29.5045 -29.4005 -16.2239 -16.1725 -16.0858 -15.9172 -15.8239 -15.8023 -15.7120 -15.6741 -15.4725 -13.3415 -13.1623 -12.9802 -12.3729 -12.3391 -12.0600 -11.8902 -11.7730 -11.3002 -10.1905 -10.1767 -10.1515 -10.0230 -9.9985 -9.9700 -9.7802 -9.7577 -9.6777 2.7528 3.9586 4.2864 4.7079 5.0504 5.3491 6.1327 6.6215 7.1527 7.9734 8.4373 8.6684 9.1182 9.1712 9.4558 9.5889 9.8160 10.1219 22.2483 22.4934 22.7728 22.9970 23.3559 23.9904 24.0579 24.4559 24.8417 24.9374 25.2094 25.5811 25.8583 26.2408 26.3376 27.2216 27.4001 27.4528 27.6437 27.9798 28.2456 28.4720 28.8674 29.0565 30.3166 30.6826 30.8972 31.0590 31.4180 31.5906 32.1355 32.2354 32.7496 33.1426 33.3768 33.4764 33.7547 33.8210 34.0304 35.8651 36.5570 36.6678 38.7912 39.4119 40.2378 46.7326 47.4390 47.7850 48.2095 48.2591 48.3187 48.3619 48.4048 48.4501 48.4818 48.5557 48.5795 48.6121 48.6906 48.7770 48.8150 48.9301 48.9450 48.9808 48.9893 49.2759 49.3196 49.4569 49.4896 50.3616 50.6587 51.3385 52.9018 53.1058 53.3052 53.5890 53.8972 54.5674 54.9240 55.1236 55.9429 68.0058 68.2745 68.7790 69.3028 69.4608 69.7057 69.8970 70.8657 70.9503 73.6902 74.2889 74.5273 74.5809 74.7245 75.1605 75.3112 75.6169 76.3891 687.9269 688.4959 689.0538 693.7866 693.9965 695.1195 695.5074 696.1572 696.4551 -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 -0.897750 0.467087 0.467718 0.459069 0.454616 0.468164 -0.912631 0.457683 -0.896796 0.466129 0.458999 0.468860 -0.947499 0.454339 -0.917752 0.462617 -0.913590 0.456669 -0.946241 0.448433 0.452087 -0.901030 0.469715 0.471788 -0.943371 0.445447 0.447243 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 8.8978 0.5329 0.5323 0.5409 0.5454 0.5318 8.9126 0.5423 8.8968 0.5339 0.5410 0.5311 8.9475 0.5457 8.9178 0.5374 8.9136 0.5433 8.9462 0.5516 0.5479 8.9010 0.5303 0.5282 8.9434 0.5546 0.5528 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 -0.8978 0.4671 0.4677 0.4591 0.4546 0.4682 -0.9126 0.4577 -0.8968 0.4661 0.4590 0.4689 -0.9475 0.4543 -0.9178 0.4626 -0.9136 0.4567 -0.9462 0.4484 0.4521 -0.9010 0.4697 0.4718 -0.9434 0.4454 0.4472 1.6847 0.8067 0.7661 0.7735 0.8169 0.8042 1.6302 0.8180 1.6865 0.8073 0.7738 0.7655 1.5963 0.8168 1.6276 0.8140 1.6336 0.7785 1.5893 0.8208 0.8186 1.6865 0.7640 0.8043 1.5957 0.8295 0.8233 1.6847 0.8067 0.7661 0.7735 0.8169 0.8042 1.6302 0.8180 1.6865 0.8073 0.7738 0.7655 1.5963 0.8168 1.6276 0.8140 1.6336 0.7785 1.5893 0.8208 0.8186 1.6865 0.7640 0.8043 1.5957 0.8295 0.8233 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6343 0.7645 0.1286 0.1200 0.1693 0.7742 0.6872 0.6586 0.1452 0.6566 0.1679 0.7746 0.1622 0.6362 0.7633 0.1284 0.1219 0.6885 0.1753 0.6392 0.1819 0.7726 0.6981 0.6981 0.1503 0.1190 0.7621 0.6192 0.6804 0.7007 0 1 0 2 0 4 0 26 1 16 3 14 4 12 5 16 5 21 6 7 6 9 6 10 7 24 8 9 8 11 8 13 8 19 12 13 12 15 14 15 14 23 16 17 18 19 18 20 18 25 20 21 21 22 21 23 24 25 24 26 -0.010486508 -686.523123894966 -0.49530 -0.16988 -0.66518 -1.36159 -0.19657 -1.55816 0.46564 0.00952 0.47516 1.75958 4.47249 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.2161,-1.4329,.9922;1.1788,-1.8594,.1029;1.7084,-2.0388,1.5546;-2.8103,-2.5087,.1929;-.3808,-.8219,1.5954;.2696,-1.9704,-1.784;1.5279,2.7376,1.644;1.9152,2.1014,.9998;-.9771,2.1471,.8209;-.1081,2.449,1.1765;1.5984,2.2913,2.4937;-1.598,2.8611,.9952;-1.2396,-.4379,1.8578;-1.1974,.4881,1.5515;-2.8507,-1.5608,.0307;-2.2963,-1.1597,.7459;1.1497,-2.3401,-1.5464;1.7736,-1.6981,-1.902;.0188,1.3788,-1.6947;-.4275,1.7197,-.8985;-.4077,.5175,-1.8559;-1.2138,-1.1342,-2.0242;-1.6829,-1.3341,-2.8405;-1.8571,-1.3053,-1.2887;2.3274,.8886,-.2059;1.5748,1.0362,-.8163;2.0696,.0887,.2854; 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 605.5717093462 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 3.132e-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:1.2161,-1.4329,.9922;1.1788,-1.8594,.1029;1.7084,-2.0388,1.5546;-2.8103,-2.5087,.1929;-.3808,-.8219,1.5954;.2696,-1.9704,-1.784;1.5279,2.7376,1.644;1.9152,2.1014,.9998;-.9771,2.1471,.8209;-.1081,2.449,1.1765;1.5984,2.2913,2.4937;-1.598,2.8611,.9952;-1.2396,-.4379,1.8578;-1.1974,.4881,1.5515;-2.8507,-1.5608,.0307;-2.2963,-1.1597,.7459;1.1497,-2.3401,-1.5464;1.7736,-1.6981,-1.902;.0188,1.3788,-1.6947;-.4275,1.7197,-.8985;-.4077,.5175,-1.8559;-1.2138,-1.1342,-2.0242;-1.6829,-1.3341,-2.8405;-1.8571,-1.3053,-1.2887;2.3274,.8886,-.2059;1.5748,1.0362,-.8163;2.0696,.0887,.2854; 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 1045.2729 GEPOL Surface-area 836.0278 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59205048 605.57170935 -1292.16375982 -2153.33118243 861.16742261 -0.07266744 -1368.87264391 682.28059343 2.00631918 44.999995886347 44.999995886347 89.999991772694 -45.101513826203 -4.023112763266 -49.124626589469 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 -530.3124 -530.2865 -530.2726 -530.1036 -530.0849 -530.0530 -529.8149 -529.8147 -529.7461 -30.5625 -30.3967 -30.2814 -30.0888 -29.9643 -29.8394 -29.6602 -29.5045 -29.3998 -16.2243 -16.1728 -16.0858 -15.9170 -15.8237 -15.8016 -15.7119 -15.6738 -15.4723 -13.3418 -13.1623 -12.9802 -12.3721 -12.3389 -12.0598 -11.8901 -11.7730 -11.3001 -10.1906 -10.1767 -10.1520 -10.0218 -9.9983 -9.9694 -9.7797 -9.7579 -9.6769 2.7527 3.9587 4.2867 4.7082 5.0510 5.3495 6.1325 6.6216 7.1531 7.9734 8.4374 8.6684 9.1184 9.1713 9.4559 9.5888 9.8160 10.1219 22.2482 22.4934 22.7729 22.9971 23.3561 23.9902 24.0581 24.4561 24.8419 24.9372 25.2098 25.5811 25.8583 26.2410 26.3378 27.2217 27.4002 27.4529 27.6439 27.9801 28.2458 28.4720 28.8675 29.0565 30.3167 30.6824 30.8974 31.0592 31.4178 31.5912 32.1360 32.2359 32.7497 33.1430 33.3769 33.4766 33.7547 33.8211 34.0303 35.8652 36.5572 36.6680 38.7913 39.4121 40.2378 46.7328 47.4390 47.7851 48.2094 48.2594 48.3190 48.3622 48.4048 48.4501 48.4817 48.5556 48.5803 48.6119 48.6902 48.7773 48.8153 48.9301 48.9451 48.9809 48.9894 49.2765 49.3202 49.4572 49.4901 50.3620 50.6592 51.3385 52.9019 53.1060 53.3053 53.5890 53.8972 54.5674 54.9238 55.1235 55.9429 68.0063 68.2751 68.7794 69.3033 69.4604 69.7059 69.8971 70.8655 70.9505 73.6906 74.2888 74.5273 74.5810 74.7246 75.1606 75.3113 75.6167 76.3890 687.9273 688.4965 689.0542 693.7887 693.9961 695.1201 695.5074 696.1578 696.4556 -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 -0.897723 0.467073 0.467723 0.459078 0.454618 0.468159 -0.912606 0.457670 -0.896866 0.466140 0.458986 0.468874 -0.947511 0.454355 -0.917717 0.462590 -0.913581 0.456672 -0.946202 0.448431 0.452057 -0.901041 0.469731 0.471782 -0.943370 0.445431 0.447248 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 8.8977 0.5329 0.5323 0.5409 0.5454 0.5318 8.9126 0.5423 8.8969 0.5339 0.5410 0.5311 8.9475 0.5456 8.9177 0.5374 8.9136 0.5433 8.9462 0.5516 0.5479 8.9010 0.5303 0.5282 8.9434 0.5546 0.5528 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 -0.8977 0.4671 0.4677 0.4591 0.4546 0.4682 -0.9126 0.4577 -0.8969 0.4661 0.4590 0.4689 -0.9475 0.4544 -0.9177 0.4626 -0.9136 0.4567 -0.9462 0.4484 0.4521 -0.9010 0.4697 0.4718 -0.9434 0.4454 0.4472 1.6847 0.8067 0.7661 0.7735 0.8168 0.8042 1.6303 0.8180 1.6864 0.8072 0.7738 0.7655 1.5963 0.8168 1.6276 0.8140 1.6336 0.7785 1.5894 0.8208 0.8186 1.6865 0.7640 0.8043 1.5958 0.8295 0.8233 1.6847 0.8067 0.7661 0.7735 0.8168 0.8042 1.6303 0.8180 1.6864 0.8072 0.7738 0.7655 1.5963 0.8168 1.6276 0.8140 1.6336 0.7785 1.5894 0.8208 0.8186 1.6865 0.7640 0.8043 1.5958 0.8295 0.8233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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