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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0689,1.4169,-1.2733;1.2494,1.5229,-.3053;1.5557,2.1227,-1.7099;-1.1793,-2.0219,-.8594;-2.0024,.7796,-1.1318;1.3547,1.5122,1.4011;.4182,1.7355,1.5837;-1.449,-1.5484,.8403;-1.7066,-.6242,.7619;1.3966,.5437,1.5051;-.5028,-1.5071,1.0885;-.9169,-2.2522,-1.7765;-.8484,-3.2125,-1.766;-1.6662,1.6776,-1.0262;-.7081,1.6009,-1.214;-1.3523,2.0935,1.6712;-1.7135,1.3168,2.1093;-1.5385,1.9445,.7169;1.6794,-1.3219,-1.4103;.7976,-1.6884,-1.6288;1.5614,-.3578,-1.4985;1.268,-1.2878,1.2588;1.7873,-1.9527,1.7218;1.5087,-1.3667,.3029; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 495.5555420384 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 3.387e-02 Time for diagonalization 0.008 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 0.018 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0689,1.4169,-1.2733;1.2494,1.5229,-.3053;1.5557,2.1227,-1.7099;-1.1793,-2.0219,-.8594;-2.0024,.7796,-1.1318;1.3547,1.5122,1.4011;.4182,1.7355,1.5837;-1.449,-1.5484,.8403;-1.7066,-.6242,.7619;1.3966,.5437,1.5051;-.5028,-1.5071,1.0885;-.9169,-2.2522,-1.7765;-.8484,-3.2125,-1.766;-1.6662,1.6776,-1.0262;-.7081,1.6009,-1.214;-1.3523,2.0935,1.6712;-1.7135,1.3168,2.1093;-1.5385,1.9445,.7169;1.6794,-1.3219,-1.4103;.7976,-1.6884,-1.6288;1.5614,-.3578,-1.4985;1.268,-1.2878,1.2588;1.7873,-1.9527,1.7218;1.5087,-1.3667,.3029; 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 1747 GEPOL Volume 938.5282 GEPOL Surface-area 760.5649 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30028491 495.55554204 -1105.85582695 -1827.62986950 721.77404255 -0.07688428 -1216.75721098 606.45692607 2.00633740 40.000051983857 40.000051983857 80.000103967714 -40.085200580956 -3.572433485736 -43.657634066692 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3184 -530.3163 -530.1501 -530.1426 -530.0468 -530.0339 -529.8502 -529.8366 -30.5539 -30.3732 -30.1260 -30.0786 -29.8918 -29.8887 -29.6003 -29.4240 -16.2546 -16.1513 -15.9762 -15.7975 -15.7662 -15.7129 -15.6325 -15.5868 -13.3593 -12.8945 -12.6644 -12.4045 -12.3117 -12.0363 -11.8572 -11.4962 -10.1980 -10.1793 -10.0493 -10.0208 -9.9441 -9.9161 -9.8049 -9.7913 2.3981 4.0130 4.3994 4.4211 5.3489 6.3616 6.5834 6.9662 8.0896 8.3227 8.7583 8.8187 9.3258 9.3408 9.5733 9.7998 22.2341 22.8705 23.2053 23.4688 23.8600 24.0825 24.2508 24.5129 25.0524 25.4721 25.6221 25.7649 26.1009 26.3619 26.9970 27.3729 27.6111 27.9865 28.4243 28.4757 28.8922 28.9103 30.6274 30.8805 31.1283 31.3186 31.5582 31.7973 32.5693 32.9175 33.4444 33.5290 33.8555 34.0831 35.1197 35.8360 36.6639 38.8017 39.0089 40.1117 45.7225 47.3020 48.0774 48.1325 48.1925 48.3368 48.3717 48.4330 48.5271 48.5514 48.5894 48.6590 48.7134 48.8225 48.8621 48.9502 49.0968 49.2557 49.2996 49.3813 49.4675 49.5563 49.9842 50.5762 52.0297 53.0137 53.7318 54.0974 54.4078 54.5229 55.1558 55.4419 67.6495 68.0080 68.6689 69.0210 69.3385 70.0395 70.1625 70.2909 73.6903 74.1346 74.1718 74.2908 74.5249 74.6150 74.7951 74.9283 686.0154 688.2840 692.7107 693.3526 693.6401 694.4957 696.3286 696.5146 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897605 0.464535 0.469194 0.455339 0.460883 -0.942319 0.448908 -0.914163 0.454752 0.453232 0.459135 -0.914318 0.457715 -0.910944 0.460703 -0.915328 0.459300 0.457298 -0.942530 0.448021 0.452817 -0.898185 0.469992 0.463565 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8976 0.5355 0.5308 0.5447 0.5391 8.9423 0.5511 8.9142 0.5452 0.5468 0.5409 8.9143 0.5423 8.9109 0.5393 8.9153 0.5407 0.5427 8.9425 0.5520 0.5472 8.8982 0.5300 0.5364 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8976 0.4645 0.4692 0.4553 0.4609 -0.9423 0.4489 -0.9142 0.4548 0.4532 0.4591 -0.9143 0.4577 -0.9109 0.4607 -0.9153 0.4593 0.4573 -0.9425 0.4480 0.4528 -0.8982 0.4700 0.4636 1.6882 0.8107 0.7650 0.8191 0.7756 1.6015 0.8256 1.6273 0.7893 0.8158 0.8140 1.6226 0.7746 1.6340 0.8119 1.6246 0.7760 0.8174 1.6008 0.8262 0.8157 1.6864 0.7647 0.8119 1.6882 0.8107 0.7650 0.8191 0.7756 1.6015 0.8256 1.6273 0.7893 0.8158 0.8140 1.6226 0.7746 1.6340 0.8119 1.6246 0.7760 0.8174 1.6008 0.8262 0.8157 1.6864 0.7647 0.8119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6261 0.7633 0.1387 0.1206 0.1808 0.1493 0.6685 0.7684 0.6783 0.6966 0.1480 0.7610 0.6759 0.1192 0.1370 0.7766 0.1468 0.6722 0.1519 0.7708 0.6639 0.6804 0.6967 0.1783 0.7622 0.6294 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009205795 -610.241588869554 0.08509 -0.02760 0.05750 -1.45215 -0.00720 -1.45935 0.25457 -0.00290 0.25166 1.48200 3.76696 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0689,1.4167,-1.2744;1.2527,1.5188,-.3068;1.5564,2.1227,-1.7105;-1.1821,-2.017,-.8597;-1.9951,.7739,-1.132;1.3543,1.5145,1.4007;.4182,1.7383,1.585;-1.4467,-1.5476,.8416;-1.7076,-.6242,.767;1.3962,.5459,1.5035;-.5016,-1.5053,1.094;-.9192,-2.247,-1.7764;-.8532,-3.2071,-1.7695;-1.6643,1.6721,-1.0291;-.7052,1.6006,-1.2156;-1.3525,2.0869,1.6692;-1.7111,1.3088,2.1068;-1.543,1.9415,.7163;1.6779,-1.3204,-1.4084;.7957,-1.6859,-1.6273;1.5609,-.3563,-1.4978;1.2676,-1.2866,1.2594;1.7866,-1.9518,1.7221;1.5079,-1.3663,.3035; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 495.8234535876 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 3.384e-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 0.011 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0689,1.4167,-1.2744;1.2527,1.5188,-.3068;1.5564,2.1227,-1.7105;-1.1821,-2.017,-.8597;-1.9951,.7739,-1.132;1.3543,1.5145,1.4007;.4182,1.7383,1.585;-1.4467,-1.5476,.8416;-1.7076,-.6242,.767;1.3962,.5459,1.5035;-.5016,-1.5053,1.094;-.9192,-2.247,-1.7764;-.8532,-3.2071,-1.7695;-1.6643,1.6721,-1.0291;-.7052,1.6006,-1.2156;-1.3525,2.0869,1.6692;-1.7111,1.3088,2.1068;-1.543,1.9415,.7163;1.6779,-1.3204,-1.4084;.7957,-1.6859,-1.6273;1.5609,-.3563,-1.4978;1.2676,-1.2866,1.2594;1.7866,-1.9518,1.7221;1.5079,-1.3663,.3035; 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 1748 GEPOL Volume 938.2568 GEPOL Surface-area 759.9668 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30032563 495.82345359 -1106.12377922 -1828.17008542 722.04630620 -0.07666948 -1216.76573541 606.46540978 2.00632339 40.000053574169 40.000053574169 80.000107148338 -40.086439460962 -3.572588347352 -43.659027808314 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3238 -530.3168 -530.1350 -530.1342 -530.0495 -530.0326 -529.8483 -529.8355 -30.5567 -30.3753 -30.1281 -30.0821 -29.8942 -29.8889 -29.6020 -29.4244 -16.2574 -16.1527 -15.9831 -15.8057 -15.7746 -15.7196 -15.6343 -15.5897 -13.3622 -12.8967 -12.6658 -12.4009 -12.3128 -12.0333 -11.8515 -11.4935 -10.1982 -10.1814 -10.0490 -10.0206 -9.9423 -9.9179 -9.8021 -9.7902 2.4018 4.0153 4.3993 4.4239 5.3633 6.3616 6.5873 6.9756 8.1054 8.3319 8.7591 8.8245 9.3313 9.3471 9.5759 9.8090 22.2393 22.8623 23.2010 23.4768 23.8574 24.0936 24.2418 24.5068 25.0595 25.4667 25.6189 25.7610 26.1030 26.3523 27.0034 27.3690 27.6072 27.9827 28.4230 28.4774 28.8917 28.9148 30.6344 30.8773 31.1345 31.3314 31.5661 31.8074 32.5687 32.9153 33.4560 33.5353 33.8957 34.0947 35.1350 35.8450 36.6718 38.8063 38.9978 40.1109 45.7267 47.3093 48.0836 48.1317 48.1932 48.3387 48.3707 48.4369 48.5218 48.5500 48.5903 48.6547 48.7123 48.8214 48.8667 48.9488 49.0944 49.2589 49.2974 49.3799 49.4701 49.5516 49.9898 50.5793 52.0301 53.0151 53.7329 54.0968 54.4045 54.5261 55.1495 55.4384 67.6587 68.0196 68.6781 69.0337 69.3481 70.0229 70.1878 70.2969 73.6892 74.1711 74.2061 74.2869 74.5562 74.6455 74.7925 74.9619 686.0253 688.2968 692.7232 693.3603 693.6208 694.4979 696.3397 696.5172 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897489 0.464593 0.469348 0.455564 0.460625 -0.942434 0.449059 -0.914353 0.454740 0.453206 0.459211 -0.914496 0.457770 -0.911405 0.460707 -0.915133 0.459473 0.457330 -0.942608 0.448063 0.452905 -0.898281 0.469959 0.463647 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8975 0.5354 0.5307 0.5444 0.5394 8.9424 0.5509 8.9144 0.5453 0.5468 0.5408 8.9145 0.5422 8.9114 0.5393 8.9151 0.5405 0.5427 8.9426 0.5519 0.5471 8.8983 0.5300 0.5364 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8975 0.4646 0.4693 0.4556 0.4606 -0.9424 0.4491 -0.9144 0.4547 0.4532 0.4592 -0.9145 0.4578 -0.9114 0.4607 -0.9151 0.4595 0.4573 -0.9426 0.4481 0.4529 -0.8983 0.4700 0.4636 1.6886 0.8107 0.7649 0.8189 0.7759 1.6014 0.8255 1.6271 0.7894 0.8157 0.8139 1.6224 0.7746 1.6333 0.8120 1.6249 0.7760 0.8175 1.6008 0.8261 0.8156 1.6863 0.7647 0.8118 1.6886 0.8107 0.7649 0.8189 0.7759 1.6014 0.8255 1.6271 0.7894 0.8157 0.8139 1.6224 0.7746 1.6333 0.8120 1.6249 0.7760 0.8175 1.6008 0.8261 0.8156 1.6863 0.7647 0.8118 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6260 0.7631 0.1391 0.1208 0.1808 0.1492 0.6683 0.7684 0.6783 0.6966 0.1479 0.7608 0.6757 0.1191 0.1372 0.7765 0.1468 0.6719 0.1515 0.7705 0.6644 0.6803 0.6965 0.1785 0.7622 0.6291 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009214421 -610.241582672074 0.08652 -0.02530 0.06122 -1.44894 -0.00712 -1.45606 0.26102 -0.00173 0.25929 1.48023 3.76245 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.074,1.4152,-1.2763;1.2486,1.5259,-.3081;1.5596,2.1219,-1.7138;-1.1869,-2.0066,-.8553;-1.9819,.7609,-1.1375;1.3541,1.5189,1.4008;.4173,1.7414,1.5836;-1.4443,-1.5478,.8504;-1.7093,-.6256,.7788;1.3975,.5504,1.5028;-.4979,-1.5053,1.0991;-.929,-2.2303,-1.7748;-.8653,-3.19,-1.7805;-1.6554,1.6585,-1.0388;-.6946,1.5908,-1.2217;-1.3544,2.0734,1.6646;-1.7078,1.2959,2.1071;-1.5433,1.9225,.7142;1.6729,-1.3181,-1.4039;.7887,-1.6788,-1.6236;1.5609,-.3536,-1.4943;1.266,-1.2836,1.2613;1.7861,-1.9487,1.7226;1.5062,-1.3623,.305; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.3797606239 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 3.379e-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 0.010 sec Total time needed 0.018 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.074,1.4152,-1.2763;1.2486,1.5259,-.3081;1.5596,2.1219,-1.7138;-1.1869,-2.0066,-.8553;-1.9819,.7609,-1.1375;1.3541,1.5189,1.4008;.4173,1.7414,1.5836;-1.4443,-1.5478,.8504;-1.7093,-.6256,.7788;1.3975,.5504,1.5028;-.4979,-1.5053,1.0991;-.929,-2.2303,-1.7748;-.8653,-3.19,-1.7805;-1.6554,1.6585,-1.0388;-.6946,1.5908,-1.2217;-1.3544,2.0734,1.6646;-1.7078,1.2959,2.1071;-1.5433,1.9225,.7142;1.6729,-1.3181,-1.4039;.7887,-1.6788,-1.6236;1.5609,-.3536,-1.4943;1.266,-1.2836,1.2613;1.7861,-1.9487,1.7226;1.5062,-1.3623,.305; 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 1752 GEPOL Volume 937.9555 GEPOL Surface-area 759.3521 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30044357 496.37976062 -1106.68020419 -1829.27370504 722.59350085 -0.07659411 -1216.77530975 606.47486618 2.00630789 40.000051456881 40.000051456881 80.000102913762 -40.087818136762 -3.572821845505 -43.660639982267 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3353 -530.3148 -530.1269 -530.1158 -530.0575 -530.0299 -529.8466 -529.8333 -30.5627 -30.3792 -30.1317 -30.0871 -29.8994 -29.8862 -29.6048 -29.4245 -16.2623 -16.1614 -15.9886 -15.8226 -15.7902 -15.7295 -15.6368 -15.5919 -13.3671 -12.8967 -12.6675 -12.3926 -12.3125 -12.0298 -11.8465 -11.4889 -10.1961 -10.1872 -10.0468 -10.0182 -9.9423 -9.9212 -9.8040 -9.7908 2.4065 4.0214 4.3928 4.4292 5.3867 6.3595 6.5968 6.9934 8.1224 8.3375 8.7633 8.8348 9.3450 9.3650 9.5874 9.8248 22.2512 22.8710 23.1932 23.4742 23.8553 24.1063 24.2413 24.5109 25.0580 25.4609 25.6151 25.7519 26.1048 26.3473 27.0230 27.3602 27.6079 27.9662 28.4150 28.4787 28.8804 28.9143 30.6492 30.8920 31.1538 31.3605 31.6006 31.8090 32.5787 32.9181 33.4861 33.5365 33.9446 34.0972 35.1706 35.8560 36.6945 38.8357 39.0203 40.1128 45.7284 47.3289 48.0868 48.1297 48.1969 48.3406 48.3709 48.4420 48.5164 48.5570 48.5861 48.6519 48.7120 48.8160 48.8701 48.9482 49.0933 49.2696 49.2993 49.3789 49.4813 49.5530 49.9926 50.5792 52.0287 53.0155 53.7256 54.1013 54.4002 54.5195 55.1486 55.4688 67.7017 68.0720 68.7033 69.0585 69.3821 70.0366 70.2094 70.3116 73.7036 74.1814 74.2599 74.3111 74.5658 74.6957 74.8380 74.9784 686.0355 688.3156 692.7719 693.3773 693.6286 694.5269 696.3671 696.5266 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897191 0.464783 0.469721 0.455825 0.460108 -0.942497 0.449330 -0.914929 0.454594 0.453007 0.459347 -0.914679 0.457896 -0.912275 0.460678 -0.914668 0.459769 0.457415 -0.942827 0.447978 0.453287 -0.898394 0.469908 0.463815 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8972 0.5352 0.5303 0.5442 0.5399 8.9425 0.5507 8.9149 0.5454 0.5470 0.5407 8.9147 0.5421 8.9123 0.5393 8.9147 0.5402 0.5426 8.9428 0.5520 0.5467 8.8984 0.5301 0.5362 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8972 0.4648 0.4697 0.4558 0.4601 -0.9425 0.4493 -0.9149 0.4546 0.4530 0.4593 -0.9147 0.4579 -0.9123 0.4607 -0.9147 0.4598 0.4574 -0.9428 0.4480 0.4533 -0.8984 0.4699 0.4638 1.6896 0.8106 0.7646 0.8187 0.7764 1.6014 0.8252 1.6264 0.7898 0.8159 0.8140 1.6221 0.7745 1.6317 0.8121 1.6256 0.7759 0.8175 1.6008 0.8262 0.8153 1.6864 0.7647 0.8116 1.6896 0.8106 0.7646 0.8187 0.7764 1.6014 0.8252 1.6264 0.7898 0.8159 0.8140 1.6221 0.7745 1.6317 0.8121 1.6256 0.7759 0.8175 1.6008 0.8262 0.8153 1.6864 0.7647 0.8116 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6259 0.7628 0.1399 0.1213 0.1808 0.1491 0.6679 0.7687 0.6780 0.6970 0.1479 0.7606 0.6747 0.1189 0.1381 0.7763 0.1469 0.6712 0.1506 0.7700 0.6652 0.6803 0.6957 0.1792 0.7622 0.6283 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009235954 -610.241601671113 0.09168 -0.01861 0.07307 -1.44296 -0.00560 -1.44856 0.25941 -0.00046 0.25895 1.47334 3.74492 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0755,1.4178,-1.2771;1.256,1.5235,-.3096;1.5619,2.1239,-1.7146;-1.1905,-1.9986,-.8539;-1.9738,.7487,-1.1425;1.3536,1.5219,1.4003;.4157,1.7415,1.5818;-1.4432,-1.5501,.8552;-1.7119,-.6289,.7853;1.3995,.5537,1.5033;-.4963,-1.5048,1.1021;-.934,-2.2203,-1.7742;-.8728,-3.1801,-1.7839;-1.6517,1.6486,-1.0432;-.6902,1.586,-1.2248;-1.3553,2.067,1.6639;-1.7085,1.2897,2.1068;-1.5421,1.9155,.713;1.6702,-1.3154,-1.4022;.7858,-1.6758,-1.6218;1.5584,-.3508,-1.4932;1.2656,-1.281,1.2624;1.7861,-1.9462,1.7231;1.5036,-1.3609,.3053; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.6198971386 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 3.374e-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 0.009 sec Total time needed 0.017 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0755,1.4178,-1.2771;1.256,1.5235,-.3096;1.5619,2.1239,-1.7146;-1.1905,-1.9986,-.8539;-1.9738,.7487,-1.1425;1.3536,1.5219,1.4003;.4157,1.7415,1.5818;-1.4432,-1.5501,.8552;-1.7119,-.6289,.7853;1.3995,.5537,1.5033;-.4963,-1.5048,1.1021;-.934,-2.2203,-1.7742;-.8728,-3.1801,-1.7839;-1.6517,1.6486,-1.0432;-.6902,1.586,-1.2248;-1.3553,2.067,1.6639;-1.7085,1.2897,2.1068;-1.5421,1.9155,.713;1.6702,-1.3154,-1.4022;.7858,-1.6758,-1.6218;1.5584,-.3508,-1.4932;1.2656,-1.281,1.2624;1.7861,-1.9462,1.7231;1.5036,-1.3609,.3053; 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 1751 GEPOL Volume 937.9006 GEPOL Surface-area 759.2132 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30041878 496.61989714 -1106.92031592 -1829.75292129 722.83260537 -0.07650095 -1216.77099535 606.47057657 2.00631497 40.000052134060 40.000052134060 80.000104268120 -40.087621588354 -3.572858005305 -43.660479593659 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3423 -530.3115 -530.1223 -530.0963 -530.0568 -530.0272 -529.8459 -529.8341 -30.5627 -30.3763 -30.1274 -30.0862 -29.8933 -29.8826 -29.6031 -29.4232 -16.2630 -16.1608 -15.9895 -15.8233 -15.7906 -15.7264 -15.6333 -15.5901 -13.3692 -12.8971 -12.6668 -12.3869 -12.3112 -12.0289 -11.8403 -11.4868 -10.1939 -10.1897 -10.0412 -10.0139 -9.9402 -9.9199 -9.8035 -9.7906 2.4073 4.0219 4.3849 4.4325 5.3957 6.3566 6.5979 6.9984 8.1248 8.3372 8.7652 8.8414 9.3454 9.3717 9.5874 9.8318 22.2516 22.8700 23.1921 23.4780 23.8484 24.1026 24.2396 24.5208 25.0607 25.4549 25.6144 25.7501 26.1030 26.3449 27.0245 27.3621 27.6070 27.9647 28.4175 28.4772 28.8815 28.9192 30.6486 30.8894 31.1647 31.3730 31.6019 31.8157 32.5747 32.9171 33.4977 33.5356 33.9775 34.1026 35.1945 35.8647 36.6999 38.8409 39.0161 40.1236 45.7317 47.3326 48.0907 48.1291 48.2018 48.3435 48.3719 48.4446 48.5112 48.5622 48.5884 48.6534 48.7152 48.8156 48.8773 48.9489 49.0943 49.2788 49.2987 49.3817 49.4847 49.5539 49.9953 50.5832 52.0283 53.0161 53.7211 54.1152 54.3916 54.5277 55.1459 55.4681 67.6969 68.0957 68.7018 69.0585 69.3817 70.0245 70.2194 70.3147 73.6928 74.1992 74.2881 74.3156 74.5832 74.7124 74.8105 74.9836 686.0409 688.3220 692.8034 693.3942 693.6099 694.5339 696.3792 696.5280 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897033 0.464862 0.469838 0.455925 0.459956 -0.942563 0.449319 -0.915084 0.454520 0.452977 0.459371 -0.914724 0.457926 -0.912581 0.460576 -0.914338 0.459827 0.457394 -0.942802 0.447995 0.453344 -0.898437 0.469886 0.463847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8970 0.5351 0.5302 0.5441 0.5400 8.9426 0.5507 8.9151 0.5455 0.5470 0.5406 8.9147 0.5421 8.9126 0.5394 8.9143 0.5402 0.5426 8.9428 0.5520 0.5467 8.8984 0.5301 0.5362 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8970 0.4649 0.4698 0.4559 0.4600 -0.9426 0.4493 -0.9151 0.4545 0.4530 0.4594 -0.9147 0.4579 -0.9126 0.4606 -0.9143 0.4598 0.4574 -0.9428 0.4480 0.4533 -0.8984 0.4699 0.4638 1.6900 0.8105 0.7645 0.8186 0.7767 1.6013 0.8252 1.6262 0.7899 0.8159 0.8140 1.6221 0.7745 1.6311 0.8122 1.6261 0.7759 0.8175 1.6009 0.8262 0.8153 1.6864 0.7648 0.8116 1.6900 0.8105 0.7645 0.8186 0.7767 1.6013 0.8252 1.6262 0.7899 0.8159 0.8140 1.6221 0.7745 1.6311 0.8122 1.6261 0.7759 0.8175 1.6009 0.8262 0.8153 1.6864 0.7648 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6258 0.7626 0.1403 0.1215 0.1807 0.1491 0.6677 0.7687 0.6778 0.6971 0.1482 0.7606 0.6744 0.1188 0.1385 0.7763 0.1469 0.6710 0.1503 0.7699 0.6655 0.6802 0.6955 0.1794 0.7623 0.6280 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009245920 -610.241532483564 0.09984 -0.01631 0.08353 -1.44895 -0.00541 -1.45435 0.25515 -0.00041 0.25474 1.47886 3.75895 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0806,1.4201,-1.2775;1.259,1.5284,-.3097;1.5653,2.1268,-1.7157;-1.1955,-1.9916,-.8525;-1.9672,.734,-1.1473;1.3544,1.5235,1.3998;.4167,1.7431,1.5821;-1.4437,-1.5534,.8589;-1.7136,-.6325,.7912;1.3989,.5553,1.5024;-.4969,-1.5067,1.107;-.9396,-2.2101,-1.7739;-.8791,-3.1702,-1.7856;-1.6476,1.6364,-1.0468;-.6859,1.5767,-1.2278;-1.3545,2.0621,1.6627;-1.7079,1.2854,2.1065;-1.5425,1.911,.7112;1.667,-1.3136,-1.4012;.7812,-1.6697,-1.6218;1.5595,-.3481,-1.4918;1.264,-1.2798,1.2628;1.7859,-1.9445,1.7232;1.5028,-1.3576,.3055; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 496.8194003974 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 3.374e-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 0.008 sec Total time needed 0.014 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0806,1.4201,-1.2775;1.259,1.5284,-.3097;1.5653,2.1268,-1.7157;-1.1955,-1.9916,-.8525;-1.9672,.734,-1.1473;1.3544,1.5235,1.3998;.4167,1.7431,1.5821;-1.4437,-1.5534,.8589;-1.7136,-.6325,.7912;1.3989,.5553,1.5024;-.4969,-1.5067,1.107;-.9396,-2.2101,-1.7739;-.8791,-3.1702,-1.7856;-1.6476,1.6364,-1.0468;-.6859,1.5767,-1.2278;-1.3545,2.0621,1.6627;-1.7079,1.2854,2.1065;-1.5425,1.911,.7112;1.667,-1.3136,-1.4012;.7812,-1.6697,-1.6218;1.5595,-.3481,-1.4918;1.264,-1.2798,1.2628;1.7859,-1.9445,1.7232;1.5028,-1.3576,.3055; 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 1750 GEPOL Volume 938.0224 GEPOL Surface-area 759.1821 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30055958 496.81940040 -1107.11995998 -1830.16121014 723.04125017 -0.07630626 -1216.76501126 606.46445168 2.00632536 40.000050062847 40.000050062847 80.000100125694 -40.086655424300 -3.572831892011 -43.659487316311 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3366 -530.3136 -530.1250 -530.1085 -530.0624 -530.0297 -529.8450 -529.8342 -30.5614 -30.3739 -30.1237 -30.0851 -29.8906 -29.8804 -29.6017 -29.4215 -16.2626 -16.1597 -15.9858 -15.8178 -15.7901 -15.7213 -15.6289 -15.5887 -13.3724 -12.8977 -12.6688 -12.3883 -12.3096 -12.0318 -11.8385 -11.4844 -10.1938 -10.1886 -10.0426 -10.0146 -9.9394 -9.9194 -9.8022 -9.7894 2.4050 4.0228 4.3739 4.4346 5.3978 6.3509 6.5996 6.9998 8.1168 8.3354 8.7626 8.8415 9.3453 9.3695 9.5862 9.8307 22.2476 22.8743 23.1895 23.4696 23.8392 24.0965 24.2286 24.5203 25.0600 25.4490 25.6089 25.7497 26.0979 26.3421 27.0277 27.3730 27.6045 27.9691 28.4195 28.4734 28.8822 28.9269 30.6449 30.8885 31.1668 31.3781 31.6023 31.8116 32.5709 32.9199 33.5027 33.5319 33.9902 34.1038 35.2125 35.8704 36.7005 38.8462 39.0095 40.1104 45.7313 47.3309 48.0917 48.1318 48.2040 48.3456 48.3722 48.4452 48.5117 48.5627 48.5884 48.6533 48.7155 48.8175 48.8835 48.9515 49.0939 49.2727 49.2971 49.3798 49.4849 49.5501 49.9968 50.5860 52.0342 53.0127 53.7184 54.1274 54.3854 54.5258 55.1429 55.4621 67.6644 68.0897 68.6932 69.0499 69.3714 70.0343 70.2157 70.3216 73.6530 74.2071 74.2694 74.3310 74.5822 74.6919 74.8070 74.9894 686.0429 688.3174 692.8075 693.3989 693.5834 694.5278 696.3762 696.5255 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897104 0.464987 0.469937 0.456074 0.459745 -0.942592 0.449436 -0.915200 0.454485 0.452864 0.459411 -0.914817 0.457977 -0.912866 0.460663 -0.914107 0.460043 0.457308 -0.942937 0.447951 0.453494 -0.898553 0.469866 0.463934 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8971 0.5350 0.5301 0.5439 0.5403 8.9426 0.5506 8.9152 0.5455 0.5471 0.5406 8.9148 0.5420 8.9129 0.5393 8.9141 0.5400 0.5427 8.9429 0.5520 0.5465 8.8986 0.5301 0.5361 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8971 0.4650 0.4699 0.4561 0.4597 -0.9426 0.4494 -0.9152 0.4545 0.4529 0.4594 -0.9148 0.4580 -0.9129 0.4607 -0.9141 0.4600 0.4573 -0.9429 0.4480 0.4535 -0.8986 0.4699 0.4639 1.6900 0.8103 0.7644 0.8184 0.7771 1.6014 0.8251 1.6262 0.7899 0.8160 0.8140 1.6222 0.7745 1.6306 0.8121 1.6265 0.7757 0.8175 1.6009 0.8263 0.8152 1.6864 0.7648 0.8115 1.6900 0.8103 0.7644 0.8184 0.7771 1.6014 0.8251 1.6262 0.7899 0.8160 0.8140 1.6222 0.7745 1.6306 0.8121 1.6265 0.7757 0.8175 1.6009 0.8263 0.8152 1.6864 0.7648 0.8115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6257 0.7625 0.1402 0.1217 0.1807 0.1492 0.6674 0.7687 0.6777 0.6972 0.1482 0.7606 0.6742 0.1188 0.1388 0.7762 0.1470 0.6709 0.1498 0.7696 0.6659 0.6802 0.6951 0.1797 0.7623 0.6276 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009253740 -610.241635734696 0.09922 -0.01515 0.08408 -1.44037 -0.00368 -1.44404 0.25575 0.00073 0.25648 1.46905 3.73404 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.114,1.437,-1.2794;1.2824,1.5559,-.3104;1.5907,2.1461,-1.7212;-1.2214,-1.9532,-.8334;-1.9073,.6272,-1.1796;1.3583,1.5388,1.3982;.4173,1.7481,1.5784;-1.446,-1.577,.8899;-1.7332,-.6595,.8411;1.4045,.5706,1.4981;-.4979,-1.5141,1.1342;-.9793,-2.1341,-1.7684;-.9335,-3.096,-1.8157;-1.6231,1.5496,-1.0751;-.6571,1.5272,-1.2448;-1.3549,2.0328,1.6461;-1.6997,1.2621,2.1086;-1.5434,1.8614,.6946;1.6461,-1.2984,-1.3937;.7515,-1.6299,-1.6176;1.564,-.3285,-1.4854;1.2565,-1.2676,1.2667;1.784,-1.9306,1.7242;1.489,-1.3429,.3063; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.1917898131 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 3.370e-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 0.008 sec Total time needed 0.014 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.114,1.437,-1.2794;1.2824,1.5559,-.3104;1.5907,2.1461,-1.7212;-1.2214,-1.9532,-.8334;-1.9073,.6272,-1.1796;1.3583,1.5388,1.3982;.4173,1.7481,1.5784;-1.446,-1.577,.8899;-1.7332,-.6595,.8411;1.4045,.5706,1.4981;-.4979,-1.5141,1.1342;-.9793,-2.1341,-1.7684;-.9335,-3.096,-1.8157;-1.6231,1.5496,-1.0751;-.6571,1.5272,-1.2448;-1.3549,2.0328,1.6461;-1.6997,1.2621,2.1086;-1.5434,1.8614,.6946;1.6461,-1.2984,-1.3937;.7515,-1.6299,-1.6176;1.564,-.3285,-1.4854;1.2565,-1.2676,1.2667;1.784,-1.9306,1.7242;1.489,-1.3429,.3063; 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 1752 GEPOL Volume 939.0961 GEPOL Surface-area 759.8173 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30077894 498.19178981 -1108.49256875 -1832.94029792 724.44772918 -0.07533007 -1216.71625108 606.41547214 2.00640700 40.000038547868 40.000038547868 80.000077095735 -40.080591591893 -3.572607455622 -43.653199047515 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3419 -530.3035 -530.1223 -530.0919 -530.0839 -530.0259 -529.8453 -529.8320 -30.5525 -30.3554 -30.1000 -30.0726 -29.8722 -29.8478 -29.5888 -29.4079 -16.2598 -16.1538 -15.9630 -15.7821 -15.7773 -15.6711 -15.6046 -15.5733 -13.3895 -12.8922 -12.6774 -12.3833 -12.2988 -12.0393 -11.8254 -11.4655 -10.1920 -10.1834 -10.0362 -10.0053 -9.9320 -9.9136 -9.7994 -9.7851 2.3942 4.0245 4.2931 4.4467 5.4447 6.3093 6.6042 7.0086 8.0581 8.3190 8.7375 8.8535 9.3304 9.3729 9.5886 9.8343 22.2343 22.8941 23.1995 23.4216 23.7937 24.0726 24.1913 24.5545 25.0672 25.4089 25.5689 25.7466 26.0502 26.3281 27.0620 27.4529 27.5963 27.9771 28.4530 28.4591 28.8782 28.9716 30.6320 30.8718 31.1952 31.4351 31.6110 31.7880 32.5457 32.9253 33.4712 33.5698 34.0133 34.2265 35.4316 35.9972 36.6937 38.8809 38.9767 40.0617 45.7332 47.3383 48.0959 48.1455 48.2249 48.3531 48.3821 48.4492 48.5097 48.5847 48.5887 48.6630 48.7312 48.8297 48.9335 48.9661 49.1048 49.2678 49.3004 49.3819 49.4945 49.5401 50.0017 50.6141 52.0489 52.9943 53.7008 54.2065 54.3453 54.5171 55.1207 55.4703 67.5010 68.0985 68.6706 68.9964 69.3590 70.0512 70.2154 70.3401 73.4382 74.1654 74.2378 74.3450 74.5677 74.5986 74.8106 74.9924 686.0577 688.3167 692.8762 693.4242 693.5087 694.5312 696.3602 696.5458 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897551 0.465484 0.470360 0.456930 0.457814 -0.942385 0.449724 -0.915163 0.454288 0.452297 0.459535 -0.914590 0.457704 -0.913055 0.460075 -0.912695 0.460882 0.456858 -0.943339 0.447859 0.454055 -0.898903 0.469615 0.464203 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8976 0.5345 0.5296 0.5431 0.5422 8.9424 0.5503 8.9152 0.5457 0.5477 0.5405 8.9146 0.5423 8.9131 0.5399 8.9127 0.5391 0.5431 8.9433 0.5521 0.5459 8.8989 0.5304 0.5358 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8976 0.4655 0.4704 0.4569 0.4578 -0.9424 0.4497 -0.9152 0.4543 0.4523 0.4595 -0.9146 0.4577 -0.9131 0.4601 -0.9127 0.4609 0.4569 -0.9433 0.4479 0.4541 -0.8989 0.4696 0.4642 1.6899 0.8096 0.7642 0.8171 0.7804 1.6019 0.8246 1.6268 0.7901 0.8165 0.8138 1.6231 0.7747 1.6289 0.8125 1.6286 0.7751 0.8174 1.6010 0.8263 0.8148 1.6861 0.7650 0.8112 1.6899 0.8096 0.7642 0.8171 0.7804 1.6019 0.8246 1.6268 0.7901 0.8165 0.8138 1.6231 0.7747 1.6289 0.8125 1.6286 0.7751 0.8174 1.6010 0.8263 0.8148 1.6861 0.7650 0.8112 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6252 0.7619 0.1396 0.1231 0.1806 0.1501 0.6648 0.7685 0.6773 0.6979 0.1485 0.7606 0.6729 0.1187 0.1402 0.7764 0.1474 0.6717 0.1474 0.7684 0.6679 0.6799 0.6932 0.1815 0.7624 0.6255 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009311515 -610.241576360599 0.12202 -0.00834 0.11369 -1.43015 0.00404 -1.42611 0.25699 0.00647 0.26346 1.45469 3.69752 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1043,1.4322,-1.278;1.2755,1.5466,-.3093;1.5831,2.1414,-1.7179;-1.2111,-1.9682,-.8387;-1.929,.6649,-1.1665;1.3573,1.5338,1.3993;.417,1.7466,1.5781;-1.4463,-1.5706,.8796;-1.7276,-.6519,.8246;1.403,.5654,1.4998;-.4983,-1.513,1.1227;-.9656,-2.1604,-1.7696;-.916,-3.1214,-1.8061;-1.6318,1.5786,-1.0641;-.6679,1.5417,-1.2383;-1.3554,2.0452,1.6497;-1.7027,1.2736,2.1078;-1.5418,1.8762,.6991;1.6533,-1.3033,-1.3972;.7613,-1.6426,-1.619;1.5634,-.3352,-1.4882;1.259,-1.2714,1.2649;1.7849,-1.9346,1.7234;1.4928,-1.3484,.3056; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.7038792473 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 3.370e-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 0.011 sec Total time needed 0.022 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1043,1.4322,-1.278;1.2755,1.5466,-.3093;1.5831,2.1414,-1.7179;-1.2111,-1.9682,-.8387;-1.929,.6649,-1.1665;1.3573,1.5338,1.3993;.417,1.7466,1.5781;-1.4463,-1.5706,.8796;-1.7276,-.6519,.8246;1.403,.5654,1.4998;-.4983,-1.513,1.1227;-.9656,-2.1604,-1.7696;-.916,-3.1214,-1.8061;-1.6318,1.5786,-1.0641;-.6679,1.5417,-1.2383;-1.3554,2.0452,1.6497;-1.7027,1.2736,2.1078;-1.5418,1.8762,.6991;1.6533,-1.3033,-1.3972;.7613,-1.6426,-1.619;1.5634,-.3352,-1.4882;1.259,-1.2714,1.2649;1.7849,-1.9346,1.7234;1.4928,-1.3484,.3056; 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 1755 GEPOL Volume 938.6130 GEPOL Surface-area 759.5673 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30074237 497.70387925 -1108.00462162 -1831.94265315 723.93803153 -0.07577460 -1216.74225596 606.44151359 2.00636373 40.000043504115 40.000043504115 80.000087008230 -40.083861550139 -3.572756141675 -43.656617691814 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3371 -530.3077 -530.1252 -530.0953 -530.0732 -530.0265 -529.8468 -529.8322 -30.5569 -30.3647 -30.1139 -30.0796 -29.8816 -29.8696 -29.5970 -29.4152 -16.2613 -16.1579 -15.9741 -15.7962 -15.7846 -15.6958 -15.6163 -15.5810 -13.3827 -12.8944 -12.6752 -12.3880 -12.3049 -12.0380 -11.8340 -11.4744 -10.1910 -10.1870 -10.0402 -10.0093 -9.9367 -9.9175 -9.8021 -9.7885 2.3999 4.0249 4.3262 4.4433 5.4330 6.3264 6.6042 7.0073 8.0873 8.3241 8.7530 8.8534 9.3402 9.3723 9.5956 9.8364 22.2428 22.8864 23.2011 23.4396 23.8119 24.0816 24.2107 24.5436 25.0617 25.4254 25.5881 25.7490 26.0675 26.3339 27.0585 27.4260 27.6040 27.9762 28.4382 28.4571 28.8822 28.9534 30.6373 30.8931 31.1922 31.4190 31.6014 31.7943 32.5646 32.9259 33.4890 33.5559 34.0164 34.1704 35.3529 35.9346 36.6896 38.8689 38.9938 40.0945 45.7380 47.3319 48.0915 48.1412 48.2133 48.3473 48.3767 48.4451 48.5121 48.5746 48.5873 48.6591 48.7232 48.8231 48.9116 48.9588 49.0987 49.2709 49.2962 49.3792 49.4869 49.5420 49.9954 50.6037 52.0484 53.0013 53.7056 54.1869 54.3611 54.5233 55.1347 55.4745 67.5975 68.1039 68.7199 69.0297 69.3918 70.0546 70.2182 70.3325 73.5477 74.2208 74.2400 74.3465 74.5840 74.6275 74.8156 74.9866 686.0568 688.3156 692.8553 693.4398 693.5483 694.5388 696.3842 696.5337 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897570 0.465241 0.470169 0.456609 0.458477 -0.942412 0.449577 -0.915092 0.454468 0.452537 0.459477 -0.914800 0.457796 -0.912643 0.460315 -0.913418 0.460556 0.457100 -0.943204 0.447916 0.453840 -0.898741 0.469702 0.464101 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8976 0.5348 0.5298 0.5434 0.5415 8.9424 0.5504 8.9151 0.5455 0.5475 0.5405 8.9148 0.5422 8.9126 0.5397 8.9134 0.5394 0.5429 8.9432 0.5521 0.5462 8.8987 0.5303 0.5359 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8976 0.4652 0.4702 0.4566 0.4585 -0.9424 0.4496 -0.9151 0.4545 0.4525 0.4595 -0.9148 0.4578 -0.9126 0.4603 -0.9134 0.4606 0.4571 -0.9432 0.4479 0.4538 -0.8987 0.4697 0.4641 1.6895 0.8099 0.7643 0.8176 0.7791 1.6018 0.8248 1.6267 0.7899 0.8163 0.8139 1.6226 0.7746 1.6300 0.8124 1.6275 0.7753 0.8174 1.6009 0.8263 0.8150 1.6862 0.7649 0.8114 1.6895 0.8099 0.7643 0.8176 0.7791 1.6018 0.8248 1.6267 0.7899 0.8163 0.8139 1.6226 0.7746 1.6300 0.8124 1.6275 0.7753 0.8174 1.6009 0.8263 0.8150 1.6862 0.7649 0.8114 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6254 0.7621 0.1395 0.1226 0.1807 0.1500 0.6656 0.7687 0.6775 0.6976 0.1483 0.7606 0.6734 0.1188 0.1396 0.7764 0.1473 0.6717 0.1484 0.7690 0.6669 0.6800 0.6940 0.1808 0.7624 0.6263 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009290383 -610.241668355603 0.11399 -0.01215 0.10184 -1.43748 0.00072 -1.43677 0.25641 0.00468 0.26109 1.46385 3.72080 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1069,1.4324,-1.2775;1.2763,1.5463,-.3085;1.5842,2.1436,-1.7162;-1.2098,-1.9708,-.8366;-1.9237,.6624,-1.1627;1.3578,1.5339,1.4001;.4175,1.7489,1.5755;-1.4473,-1.5733,.8807;-1.7315,-.6553,.8292;1.4023,.5653,1.5005;-.499,-1.5143,1.1211;-.9661,-2.1601,-1.7684;-.9201,-3.1206,-1.8106;-1.6331,1.5756,-1.0622;-.6691,1.5449,-1.2371;-1.3563,2.0472,1.6455;-1.7037,1.2774,2.1062;-1.5409,1.8731,.6969;1.6529,-1.3045,-1.3983;.7591,-1.64,-1.6194;1.5674,-.3362,-1.4883;1.2584,-1.2713,1.2642;1.7862,-1.9332,1.722;1.4932,-1.3465,.3053; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.7016068862 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 3.368e-02 Time for diagonalization 0.008 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 0.018 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1069,1.4324,-1.2775;1.2763,1.5463,-.3085;1.5842,2.1436,-1.7162;-1.2098,-1.9708,-.8366;-1.9237,.6624,-1.1627;1.3578,1.5339,1.4001;.4175,1.7489,1.5755;-1.4473,-1.5733,.8807;-1.7315,-.6553,.8292;1.4023,.5653,1.5005;-.499,-1.5143,1.1211;-.9661,-2.1601,-1.7684;-.9201,-3.1206,-1.8106;-1.6331,1.5756,-1.0622;-.6691,1.5449,-1.2371;-1.3563,2.0472,1.6455;-1.7037,1.2774,2.1062;-1.5409,1.8731,.6969;1.6529,-1.3045,-1.3983;.7591,-1.64,-1.6194;1.5674,-.3362,-1.4883;1.2584,-1.2713,1.2642;1.7862,-1.9332,1.722;1.4932,-1.3465,.3053; 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 1754 GEPOL Volume 938.4998 GEPOL Surface-area 759.4781 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30075529 497.70160689 -1108.00236218 -1831.93968181 723.93731963 -0.07579581 -1216.76200487 606.46124958 2.00633100 40.000043674825 40.000043674825 80.000087349650 -40.085908728590 -3.572861869553 -43.658770598142 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3286 -530.3132 -530.1301 -530.1216 -530.0747 -530.0370 -529.8477 -529.8350 -30.5598 -30.3705 -30.1250 -30.0841 -29.8910 -29.8803 -29.6022 -29.4186 -16.2627 -16.1614 -15.9847 -15.8105 -15.7905 -15.7080 -15.6213 -15.5848 -13.3824 -12.8969 -12.6761 -12.3942 -12.3084 -12.0368 -11.8402 -11.4763 -10.1915 -10.1875 -10.0477 -10.0136 -9.9424 -9.9220 -9.8047 -9.7912 2.4016 4.0240 4.3288 4.4433 5.4450 6.3245 6.6037 7.0083 8.0980 8.3238 8.7574 8.8563 9.3392 9.3753 9.6052 9.8409 22.2486 22.8872 23.2056 23.4463 23.8193 24.0877 24.2155 24.5465 25.0628 25.4268 25.5867 25.7469 26.0621 26.3243 27.0650 27.4247 27.6052 27.9712 28.4346 28.4487 28.8756 28.9495 30.6369 30.9039 31.1941 31.4193 31.5962 31.7881 32.5768 32.9235 33.4865 33.5639 34.0126 34.1817 35.3704 35.9494 36.6812 38.8631 38.9851 40.0999 45.7442 47.3275 48.0885 48.1395 48.2051 48.3448 48.3743 48.4416 48.5148 48.5685 48.5847 48.6564 48.7193 48.8191 48.9044 48.9556 49.0945 49.2703 49.2928 49.3759 49.4824 49.5368 49.9907 50.6076 52.0583 53.0030 53.7089 54.1840 54.3640 54.5314 55.1320 55.4783 67.6251 68.1119 68.7459 69.0353 69.4247 70.0626 70.2162 70.3296 73.6094 74.2327 74.2561 74.3504 74.5808 74.6353 74.8210 74.9931 686.0567 688.3067 692.8390 693.4435 693.5780 694.5413 696.3886 696.5280 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897507 0.465031 0.469987 0.456886 0.458823 -0.942372 0.449602 -0.915141 0.454687 0.452584 0.459602 -0.915171 0.457944 -0.913018 0.460413 -0.913911 0.460531 0.457385 -0.943300 0.448033 0.453812 -0.898789 0.469771 0.464118 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8975 0.5350 0.5300 0.5431 0.5412 8.9424 0.5504 8.9151 0.5453 0.5474 0.5404 8.9152 0.5421 8.9130 0.5396 8.9139 0.5395 0.5426 8.9433 0.5520 0.5462 8.8988 0.5302 0.5359 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8975 0.4650 0.4700 0.4569 0.4588 -0.9424 0.4496 -0.9151 0.4547 0.4526 0.4596 -0.9152 0.4579 -0.9130 0.4604 -0.9139 0.4605 0.4574 -0.9433 0.4480 0.4538 -0.8988 0.4698 0.4641 1.6894 0.8102 0.7645 0.8174 0.7789 1.6018 0.8248 1.6267 0.7896 0.8162 0.8138 1.6221 0.7745 1.6297 0.8123 1.6269 0.7753 0.8172 1.6008 0.8262 0.8150 1.6862 0.7648 0.8114 1.6894 0.8102 0.7645 0.8174 0.7789 1.6018 0.8248 1.6267 0.7896 0.8162 0.8138 1.6221 0.7745 1.6297 0.8123 1.6269 0.7753 0.8172 1.6008 0.8262 0.8150 1.6862 0.7648 0.8114 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6256 0.7623 0.1393 0.1224 0.1807 0.1501 0.6652 0.7683 0.6776 0.6976 0.1481 0.7607 0.6734 0.1188 0.1395 0.7762 0.1473 0.6720 0.1487 0.7691 0.6665 0.6798 0.6942 0.1807 0.7623 0.6265 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009288949 -610.241704573939 0.11826 -0.01380 0.10447 -1.42740 -0.00260 -1.43000 0.25742 0.00509 0.26251 1.45765 3.70504 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1115,1.4356,-1.277;1.2783,1.5494,-.3077;1.5885,2.1478,-1.7144;-1.2107,-1.9707,-.8343;-1.9185,.6571,-1.1577;1.3578,1.5359,1.4011;.4166,1.748,1.5751;-1.4483,-1.5778,.884;-1.7359,-.6608,.8351;1.4059,.5673,1.5003;-.4996,-1.5167,1.1221;-.9675,-2.156,-1.7669;-.9257,-3.1161,-1.8162;-1.6315,1.5703,-1.0628;-.6678,1.5411,-1.2362;-1.3583,2.0485,1.641;-1.7039,1.2789,2.1029;-1.5409,1.871,.6934;1.6526,-1.3028,-1.3994;.7597,-1.6416,-1.6181;1.565,-.3357,-1.4921;1.2587,-1.2686,1.2637;1.7865,-1.9303,1.7214;1.4889,-1.349,.3043; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.7056360148 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 3.368e-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 0.008 sec Total time needed 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1115,1.4356,-1.277;1.2783,1.5494,-.3077;1.5885,2.1478,-1.7144;-1.2107,-1.9707,-.8343;-1.9185,.6571,-1.1577;1.3578,1.5359,1.4011;.4166,1.748,1.5751;-1.4483,-1.5778,.884;-1.7359,-.6608,.8351;1.4059,.5673,1.5003;-.4996,-1.5167,1.1221;-.9675,-2.156,-1.7669;-.9257,-3.1161,-1.8162;-1.6315,1.5703,-1.0628;-.6678,1.5411,-1.2362;-1.3583,2.0485,1.641;-1.7039,1.2789,2.1029;-1.5409,1.871,.6934;1.6526,-1.3028,-1.3994;.7597,-1.6416,-1.6181;1.565,-.3357,-1.4921;1.2587,-1.2686,1.2637;1.7865,-1.9303,1.7214;1.4889,-1.349,.3043; 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 1752 GEPOL Volume 938.5671 GEPOL Surface-area 759.7082 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30073041 497.70563601 -1108.00636642 -1831.93935310 723.93298668 -0.07589869 -1216.76759430 606.46686390 2.00632164 40.000042555830 40.000042555830 80.000085111661 -40.086830159771 -3.572897492903 -43.659727652674 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3254 -530.3120 -530.1312 -530.1156 -530.0673 -530.0328 -529.8475 -529.8343 -30.5605 -30.3731 -30.1299 -30.0844 -29.8967 -29.8841 -29.6047 -29.4209 -16.2622 -16.1629 -15.9877 -15.8175 -15.7917 -15.7136 -15.6284 -15.5891 -13.3802 -12.8945 -12.6760 -12.3950 -12.3073 -12.0329 -11.8442 -11.4759 -10.1902 -10.1878 -10.0492 -10.0143 -9.9424 -9.9219 -9.8049 -9.7933 2.4024 4.0233 4.3305 4.4440 5.4588 6.3220 6.6052 7.0104 8.1085 8.3300 8.7635 8.8591 9.3446 9.3750 9.6125 9.8427 22.2581 22.8842 23.2220 23.4441 23.8289 24.0898 24.2218 24.5524 25.0627 25.4283 25.5887 25.7444 26.0625 26.3219 27.0773 27.4286 27.6095 27.9651 28.4318 28.4433 28.8724 28.9511 30.6393 30.9103 31.1937 31.4235 31.5872 31.7825 32.5862 32.9273 33.4855 33.5648 34.0051 34.1948 35.3878 35.9669 36.6774 38.8689 38.9984 40.1113 45.7512 47.3280 48.0878 48.1413 48.2025 48.3407 48.3746 48.4418 48.5190 48.5681 48.5840 48.6563 48.7181 48.8171 48.9035 48.9526 49.0922 49.2730 49.2938 49.3766 49.4815 49.5352 49.9872 50.6058 52.0545 53.0041 53.7121 54.1973 54.3652 54.5258 55.1428 55.4844 67.6497 68.1133 68.7715 69.0454 69.4491 70.0658 70.2202 70.3239 73.6449 74.2176 74.2590 74.3641 74.5694 74.6729 74.8543 74.9817 686.0630 688.3086 692.8377 693.4457 693.6040 694.5467 696.3948 696.5244 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897726 0.464926 0.469904 0.456948 0.458835 -0.942357 0.449501 -0.915038 0.454917 0.452653 0.459569 -0.915181 0.457962 -0.912632 0.460200 -0.914037 0.460410 0.457354 -0.943263 0.448169 0.453751 -0.898660 0.469712 0.464083 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8977 0.5351 0.5301 0.5431 0.5412 8.9424 0.5505 8.9150 0.5451 0.5473 0.5404 8.9152 0.5420 8.9126 0.5398 8.9140 0.5396 0.5426 8.9433 0.5518 0.5462 8.8987 0.5303 0.5359 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8977 0.4649 0.4699 0.4569 0.4588 -0.9424 0.4495 -0.9150 0.4549 0.4527 0.4596 -0.9152 0.4580 -0.9126 0.4602 -0.9140 0.4604 0.4574 -0.9433 0.4482 0.4538 -0.8987 0.4697 0.4641 1.6888 0.8103 0.7646 0.8173 0.7790 1.6017 0.8249 1.6269 0.7893 0.8162 0.8138 1.6221 0.7745 1.6303 0.8125 1.6266 0.7754 0.8173 1.6008 0.8260 0.8152 1.6863 0.7649 0.8114 1.6888 0.8103 0.7646 0.8173 0.7790 1.6017 0.8249 1.6269 0.7893 0.8162 0.8138 1.6221 0.7745 1.6303 0.8125 1.6266 0.7754 0.8173 1.6008 0.8260 0.8152 1.6863 0.7649 0.8114 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6258 0.7624 0.1389 0.1221 0.1807 0.1500 0.6651 0.7681 0.6778 0.6975 0.1480 0.7607 0.6735 0.1188 0.1393 0.7761 0.1473 0.6726 0.1491 0.7693 0.6663 0.6797 0.6946 0.1805 0.7624 0.6267 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009287958 -610.241719030666 0.11352 -0.01566 0.09786 -1.44038 -0.00536 -1.44574 0.25839 0.00488 0.26328 1.47277 3.74349 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1115,1.4356,-1.277;1.2783,1.5494,-.3077;1.5885,2.1478,-1.7144;-1.2107,-1.9707,-.8343;-1.9185,.6571,-1.1577;1.3578,1.5359,1.4011;.4166,1.748,1.5751;-1.4483,-1.5778,.884;-1.7359,-.6608,.8351;1.4059,.5673,1.5003;-.4996,-1.5167,1.1221;-.9675,-2.156,-1.7669;-.9257,-3.1161,-1.8162;-1.6315,1.5703,-1.0628;-.6678,1.5411,-1.2362;-1.3583,2.0485,1.641;-1.7039,1.2789,2.1029;-1.5409,1.871,.6934;1.6526,-1.3028,-1.3994;.7597,-1.6416,-1.6181;1.565,-.3357,-1.4921;1.2587,-1.2686,1.2637;1.7865,-1.9303,1.7214;1.4889,-1.349,.3043; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.7056360148 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 3.368e-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 0.008 sec Total time needed 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.1115,1.4356,-1.277;1.2783,1.5494,-.3077;1.5885,2.1478,-1.7144;-1.2107,-1.9707,-.8343;-1.9185,.6571,-1.1577;1.3578,1.5359,1.4011;.4166,1.748,1.5751;-1.4483,-1.5778,.884;-1.7359,-.6608,.8351;1.4059,.5673,1.5003;-.4996,-1.5167,1.1221;-.9675,-2.156,-1.7669;-.9257,-3.1161,-1.8162;-1.6315,1.5703,-1.0628;-.6678,1.5411,-1.2362;-1.3583,2.0485,1.641;-1.7039,1.2789,2.1029;-1.5409,1.871,.6934;1.6526,-1.3028,-1.3994;.7597,-1.6416,-1.6181;1.565,-.3357,-1.4921;1.2587,-1.2686,1.2637;1.7865,-1.9303,1.7214;1.4889,-1.349,.3043; 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 1752 GEPOL Volume 938.5671 GEPOL Surface-area 759.7082 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30071665 497.70563601 -1108.00635266 -1831.93853737 723.93218471 -0.07590025 -1216.76654563 606.46582898 2.00632334 40.000042552949 40.000042552949 80.000085105898 -40.086803383624 -3.572896756611 -43.659700140235 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3244 -530.3122 -530.1311 -530.1107 -530.0665 -530.0331 -529.8473 -529.8315 -30.5599 -30.3723 -30.1290 -30.0841 -29.8954 -29.8836 -29.6040 -29.4202 -16.2617 -16.1624 -15.9869 -15.8173 -15.7912 -15.7125 -15.6280 -15.5886 -13.3798 -12.8940 -12.6757 -12.3943 -12.3069 -12.0327 -11.8437 -11.4754 -10.1903 -10.1872 -10.0481 -10.0138 -9.9421 -9.9210 -9.8043 -9.7924 2.4030 4.0237 4.3309 4.4443 5.4596 6.3223 6.6057 7.0107 8.1091 8.3304 8.7643 8.8593 9.3452 9.3753 9.6129 9.8431 22.2585 22.8847 23.2224 23.4443 23.8292 24.0905 24.2222 24.5531 25.0631 25.4287 25.5893 25.7445 26.0629 26.3224 27.0782 27.4290 27.6101 27.9653 28.4324 28.4436 28.8727 28.9515 30.6395 30.9109 31.1941 31.4243 31.5876 31.7828 32.5866 32.9276 33.4861 33.5651 34.0055 34.1954 35.3884 35.9678 36.6777 38.8692 38.9988 40.1118 45.7519 47.3284 48.0879 48.1422 48.2033 48.3413 48.3748 48.4421 48.5196 48.5688 48.5841 48.6569 48.7186 48.8175 48.9039 48.9532 49.0927 49.2740 49.2943 49.3771 49.4816 49.5359 49.9876 50.6063 52.0550 53.0045 53.7125 54.1980 54.3654 54.5262 55.1430 55.4850 67.6506 68.1135 68.7719 69.0460 69.4499 70.0664 70.2204 70.3243 73.6459 74.2180 74.2591 74.3643 74.5701 74.6739 74.8548 74.9822 686.0641 688.3096 692.8390 693.4460 693.6050 694.5482 696.3959 696.5254 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.897722 0.464923 0.469883 0.456937 0.458848 -0.942358 0.449486 -0.915041 0.454938 0.452656 0.459563 -0.915199 0.457989 -0.912578 0.460165 -0.914047 0.460394 0.457362 -0.943218 0.448152 0.453741 -0.898663 0.469713 0.464076 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8977 0.5351 0.5301 0.5431 0.5412 8.9424 0.5505 8.9150 0.5451 0.5473 0.5404 8.9152 0.5420 8.9126 0.5398 8.9140 0.5396 0.5426 8.9432 0.5518 0.5463 8.8987 0.5303 0.5359 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8977 0.4649 0.4699 0.4569 0.4588 -0.9424 0.4495 -0.9150 0.4549 0.4527 0.4596 -0.9152 0.4580 -0.9126 0.4602 -0.9140 0.4604 0.4574 -0.9432 0.4482 0.4537 -0.8987 0.4697 0.4641 1.6888 0.8103 0.7646 0.8173 0.7789 1.6017 0.8249 1.6269 0.7893 0.8162 0.8138 1.6221 0.7745 1.6304 0.8126 1.6266 0.7754 0.8173 1.6008 0.8260 0.8152 1.6863 0.7649 0.8114 1.6888 0.8103 0.7646 0.8173 0.7789 1.6017 0.8249 1.6269 0.7893 0.8162 0.8138 1.6221 0.7745 1.6304 0.8126 1.6266 0.7754 0.8173 1.6008 0.8260 0.8152 1.6863 0.7649 0.8114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6258 0.7624 0.1389 0.1221 0.1806 0.1500 0.6652 0.7681 0.6778 0.6975 0.1480 0.7607 0.6735 0.1188 0.1393 0.7761 0.1473 0.6727 0.1491 0.7693 0.6663 0.6797 0.6946 0.1805 0.7624 0.6267 0 1 0 2 0 14 0 20 1 5 3 7 3 11 4 13 5 6 5 9 6 15 7 8 7 10 9 21 10 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009287958 -610.241705270690 0.11352 -0.01578 0.09774 -1.44038 -0.00568 -1.44606 0.25839 0.00470 0.26309 1.47305 3.74419