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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.6719,1.3032,1.5489;1.3943,.5041,2.0075;.8859,1.5642,1.0193;2.627,.6823,.2162;-2.9463,1.2567,.2829;-2.979,.3205,-.0182;-2.8651,-1.3522,-.5107;-1.9492,-1.4767,-.172;-3.0986,1.211,1.2316;-2.7675,-1.3184,-1.4672;3.107,.3208,-.5614;2.9686,.9745,-1.2535;-.3689,-1.425,.5312;.3262,-1.6045,-.1436;-.3142,-.4744,.6719;1.6007,-1.8069,-1.2864;2.0772,-2.5797,-.9678;2.1764,-1.0441,-1.0454;-.3656,2.0041,-.11;-.1046,1.5289,-.9044;-1.2919,1.7137,.0618; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 371.9462744409 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 0.005 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 0.016 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.6719,1.3032,1.5489;1.3943,.5041,2.0075;.8859,1.5642,1.0193;2.627,.6823,.2162;-2.9463,1.2567,.2829;-2.979,.3205,-.0182;-2.8651,-1.3522,-.5107;-1.9492,-1.4767,-.172;-3.0986,1.211,1.2316;-2.7675,-1.3184,-1.4672;3.107,.3208,-.5614;2.9686,.9745,-1.2535;-.3689,-1.425,.5312;.3262,-1.6045,-.1436;-.3142,-.4744,.6719;1.6007,-1.8069,-1.2864;2.0772,-2.5797,-.9678;2.1764,-1.0441,-1.0454;-.3656,2.0041,-.11;-.1046,1.5289,-.9044;-1.2919,1.7137,.0618; 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 1564 GEPOL Volume 830.4258 GEPOL Surface-area 698.3264 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00139572 371.94627444 -905.94767016 -1475.88439166 569.93672150 -0.07528283 -1064.69710053 530.69570481 2.00622898 34.999978389858 34.999978389858 69.999956779717 -35.081861877965 -3.122878958340 -38.204740836305 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0904 -530.0779 -530.0746 -530.0633 -530.0250 -530.0237 -530.0219 -30.4487 -30.2683 -30.2150 -29.9055 -29.8835 -29.6035 -29.5529 -16.0364 -15.9975 -15.8488 -15.8359 -15.8070 -15.7017 -15.6547 -13.0141 -12.9451 -12.5122 -12.4790 -11.9682 -11.8188 -11.7894 -10.0487 -10.0313 -10.0093 -9.9914 -9.9285 -9.8965 -9.7928 2.6206 4.0977 4.6554 4.8543 5.2204 5.5416 6.7238 7.7427 8.0504 8.3348 8.9819 9.3519 9.9083 9.9320 22.3463 22.5517 22.7066 23.3330 23.8228 24.1219 24.6448 25.2370 25.4631 25.7549 25.9827 26.1212 26.5869 26.9873 27.2993 27.8796 28.0839 28.3763 28.8212 29.0109 29.7139 31.1430 31.2940 31.6980 31.8099 32.6772 32.9633 33.0295 33.6662 34.0256 34.2696 34.8568 37.2519 37.8034 38.6339 47.0506 47.1315 48.1957 48.2405 48.3076 48.3568 48.4098 48.5058 48.6091 48.6527 48.7142 48.7525 48.7972 48.8598 48.9320 49.0301 49.1760 49.3397 49.4578 49.5042 50.1059 51.4380 51.9674 53.2183 53.7822 54.0273 54.3697 55.3770 68.0762 68.4060 68.6055 68.7391 69.0295 69.1127 69.4907 74.4312 74.6817 74.7037 74.9000 75.1848 75.4062 75.5390 687.3782 687.9491 692.1647 692.4521 695.2407 695.9975 696.1186 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.915006 0.458953 0.465239 0.457319 -0.914785 0.457107 -0.916039 0.460563 0.459161 0.457720 -0.913898 0.459390 -0.923983 0.458377 0.442758 -0.917303 0.458399 0.459782 -0.914696 0.457180 0.463762 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9150 0.5410 0.5348 0.5427 8.9148 0.5429 8.9160 0.5394 0.5408 0.5423 8.9139 0.5406 8.9240 0.5416 0.5572 8.9173 0.5416 0.5402 8.9147 0.5428 0.5362 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9150 0.4590 0.4652 0.4573 -0.9148 0.4571 -0.9160 0.4606 0.4592 0.4577 -0.9139 0.4594 -0.9240 0.4584 0.4428 -0.9173 0.4584 0.4598 -0.9147 0.4572 0.4638 1.6316 0.7769 0.8087 0.8196 1.6278 0.8198 1.6258 0.8137 0.7731 0.7749 1.6279 0.7728 1.6133 0.8191 0.8085 1.6248 0.7737 0.8162 1.6315 0.7766 0.8139 1.6316 0.7769 0.8087 0.8196 1.6278 0.8198 1.6258 0.8137 0.7731 0.7749 1.6279 0.7728 1.6133 0.8191 0.8085 1.6248 0.7737 0.8162 1.6315 0.7766 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7700 0.6588 0.1609 0.1467 0.6582 0.6568 0.7748 0.1619 0.1625 0.6569 0.7760 0.1563 0.7743 0.1622 0.6553 0.7552 0.1653 0.7753 0.6531 0.7726 0.6507 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006942806 -533.956353852031 0.23543 0.02664 0.26207 -0.49953 0.04166 -0.45787 -0.46012 -0.02067 -0.48079 0.71378 1.81429 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.6695,1.3014,1.5481;1.3901,.5024,2.0063;.8835,1.5665,1.0199;2.6272,.679,.2178;-2.9441,1.258,.2811;-2.9763,.3207,-.0166;-2.864,-1.3517,-.5125;-1.9503,-1.4786,-.168;-3.0929,1.215,1.2306;-2.7601,-1.3169,-1.4684;3.105,.3236,-.565;2.9579,.9789,-1.254;-.3683,-1.4282,.5318;.3223,-1.6021,-.1493;-.3146,-.4782,.6782;1.6004,-1.8068,-1.2856;2.0791,-2.5782,-.9669;2.1743,-1.0421,-1.0456;-.3641,2.0065,-.1141;-.1003,1.5151,-.8987;-1.29,1.7179,.0615; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 371.9834806296 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 3.392e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.6695,1.3014,1.5481;1.3901,.5024,2.0063;.8835,1.5665,1.0199;2.6272,.679,.2178;-2.9441,1.258,.2811;-2.9763,.3207,-.0166;-2.864,-1.3517,-.5125;-1.9503,-1.4786,-.168;-3.0929,1.215,1.2306;-2.7601,-1.3169,-1.4684;3.105,.3236,-.565;2.9579,.9789,-1.254;-.3683,-1.4282,.5318;.3223,-1.6021,-.1493;-.3146,-.4782,.6782;1.6004,-1.8068,-1.2856;2.0791,-2.5782,-.9669;2.1743,-1.0421,-1.0456;-.3641,2.0065,-.1141;-.1003,1.5151,-.8987;-1.29,1.7179,.0615; 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 1563 GEPOL Volume 830.7296 GEPOL Surface-area 698.8938 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00140618 371.98348063 -905.98488681 -1475.93988235 569.95499554 -0.07555981 -1064.68960346 530.68819729 2.00624323 34.999973996683 34.999973996683 69.999947993366 -35.081011165006 -3.122813676427 -38.203824841433 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0827 -530.0807 -530.0754 -530.0641 -530.0251 -530.0234 -530.0216 -30.4456 -30.2648 -30.2125 -29.9021 -29.8798 -29.5993 -29.5498 -16.0353 -15.9943 -15.8442 -15.8356 -15.8044 -15.6932 -15.6560 -13.0086 -12.9446 -12.5135 -12.4753 -11.9683 -11.8203 -11.7922 -10.0469 -10.0339 -10.0069 -9.9907 -9.9242 -9.8958 -9.7873 2.6110 4.0968 4.6501 4.8531 5.2199 5.5458 6.7364 7.7373 8.0457 8.3315 8.9745 9.3464 9.8975 9.9341 22.3365 22.5538 22.7049 23.3265 23.8248 24.1181 24.6379 25.2378 25.4578 25.7436 25.9851 26.1235 26.5912 26.9870 27.3033 27.8700 28.0887 28.3746 28.8132 29.0186 29.7195 31.1216 31.2887 31.6893 31.8076 32.6756 32.9615 33.0310 33.6659 34.0293 34.2828 34.8692 37.2472 37.8084 38.6007 47.0539 47.1384 48.1960 48.2424 48.3136 48.3544 48.4078 48.5076 48.6071 48.6512 48.7147 48.7540 48.7950 48.8650 48.9345 49.0309 49.1793 49.3370 49.4542 49.5034 50.0987 51.4518 51.9343 53.2107 53.7744 54.0221 54.3726 55.3812 68.0561 68.3847 68.5698 68.7363 69.0242 69.0899 69.4735 74.4379 74.6617 74.6939 74.8803 75.1931 75.3967 75.5293 687.3866 687.9362 692.1609 692.4385 695.2343 696.0009 696.1173 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914948 0.459059 0.464959 0.457357 -0.914753 0.457033 -0.916061 0.460566 0.459140 0.457664 -0.913801 0.459386 -0.923985 0.458508 0.442915 -0.917323 0.458433 0.459778 -0.914598 0.457126 0.463545 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9149 0.5409 0.5350 0.5426 8.9148 0.5430 8.9161 0.5394 0.5409 0.5423 8.9138 0.5406 8.9240 0.5415 0.5571 8.9173 0.5416 0.5402 8.9146 0.5429 0.5365 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9149 0.4591 0.4650 0.4574 -0.9148 0.4570 -0.9161 0.4606 0.4591 0.4577 -0.9138 0.4594 -0.9240 0.4585 0.4429 -0.9173 0.4584 0.4598 -0.9146 0.4571 0.4635 1.6317 0.7769 0.8090 0.8195 1.6278 0.8199 1.6258 0.8137 0.7730 0.7750 1.6282 0.7728 1.6134 0.8189 0.8082 1.6248 0.7737 0.8162 1.6316 0.7768 0.8141 1.6317 0.7769 0.8090 0.8195 1.6278 0.8199 1.6258 0.8137 0.7730 0.7750 1.6282 0.7728 1.6134 0.8189 0.8082 1.6248 0.7737 0.8162 1.6316 0.7768 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7698 0.6588 0.1609 0.1472 0.6581 0.6569 0.7748 0.1618 0.1624 0.6568 0.7760 0.1563 0.7742 0.1625 0.6549 0.7554 0.1654 0.7753 0.6528 0.7725 0.6511 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006949044 -533.956366773210 0.23406 0.02806 0.26212 -0.50454 0.04090 -0.46364 -0.43344 -0.01992 -0.45336 0.69943 1.77781 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.6695,1.3014,1.5481;1.3901,.5024,2.0063;.8835,1.5665,1.0199;2.6272,.679,.2178;-2.9441,1.258,.2811;-2.9763,.3207,-.0166;-2.864,-1.3517,-.5125;-1.9503,-1.4786,-.168;-3.0929,1.215,1.2306;-2.7601,-1.3169,-1.4684;3.105,.3236,-.565;2.9579,.9789,-1.254;-.3683,-1.4282,.5318;.3223,-1.6021,-.1493;-.3146,-.4782,.6782;1.6004,-1.8068,-1.2856;2.0791,-2.5782,-.9669;2.1743,-1.0421,-1.0456;-.3641,2.0065,-.1141;-.1003,1.5151,-.8987;-1.29,1.7179,.0615; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 371.9834806296 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 3.392e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.6695,1.3014,1.5481;1.3901,.5024,2.0063;.8835,1.5665,1.0199;2.6272,.679,.2178;-2.9441,1.258,.2811;-2.9763,.3207,-.0166;-2.864,-1.3517,-.5125;-1.9503,-1.4786,-.168;-3.0929,1.215,1.2306;-2.7601,-1.3169,-1.4684;3.105,.3236,-.565;2.9579,.9789,-1.254;-.3683,-1.4282,.5318;.3223,-1.6021,-.1493;-.3146,-.4782,.6782;1.6004,-1.8068,-1.2856;2.0791,-2.5782,-.9669;2.1743,-1.0421,-1.0456;-.3641,2.0065,-.1141;-.1003,1.5151,-.8987;-1.29,1.7179,.0615; 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 1563 GEPOL Volume 830.7296 GEPOL Surface-area 698.8938 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00143193 371.98348063 -905.98491256 -1475.94132463 569.95641208 -0.07555923 -1064.69126907 530.68983714 2.00624017 34.999973998185 34.999973998185 69.999947996369 -35.081057837834 -3.122815505340 -38.203873343174 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0888 -530.0805 -530.0787 -530.0654 -530.0265 -530.0238 -530.0223 -30.4464 -30.2655 -30.2133 -29.9032 -29.8804 -29.6003 -29.5505 -16.0361 -15.9949 -15.8450 -15.8362 -15.8049 -15.6941 -15.6565 -13.0091 -12.9450 -12.5138 -12.4758 -11.9687 -11.8209 -11.7927 -10.0476 -10.0342 -10.0081 -9.9913 -9.9251 -9.8962 -9.7883 2.6108 4.0965 4.6499 4.8525 5.2197 5.5450 6.7359 7.7368 8.0453 8.3312 8.9745 9.3459 9.8971 9.9336 22.3361 22.5535 22.7045 23.3262 23.8245 24.1179 24.6376 25.2373 25.4576 25.7432 25.9848 26.1230 26.5910 26.9866 27.3027 27.8696 28.0884 28.3743 28.8126 29.0179 29.7191 31.1206 31.2883 31.6891 31.8068 32.6747 32.9610 33.0303 33.6656 34.0287 34.2822 34.8681 37.2468 37.8079 38.6000 47.0533 47.1377 48.1952 48.2420 48.3132 48.3539 48.4066 48.5071 48.6066 48.6509 48.7143 48.7537 48.7943 48.8643 48.9342 49.0305 49.1785 49.3368 49.4538 49.5032 50.0984 51.4513 51.9333 53.2102 53.7742 54.0214 54.3722 55.3807 68.0555 68.3839 68.5689 68.7358 69.0242 69.0895 69.4731 74.4378 74.6614 74.6937 74.8799 75.1920 75.3966 75.5285 687.3846 687.9350 692.1600 692.4363 695.2330 695.9996 696.1151 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914932 0.459050 0.464967 0.457378 -0.914763 0.457031 -0.916068 0.460590 0.459147 0.457653 -0.913855 0.459404 -0.924025 0.458515 0.442952 -0.917314 0.458427 0.459791 -0.914681 0.457133 0.463601 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9149 0.5409 0.5350 0.5426 8.9148 0.5430 8.9161 0.5394 0.5409 0.5423 8.9139 0.5406 8.9240 0.5415 0.5570 8.9173 0.5416 0.5402 8.9147 0.5429 0.5364 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9149 0.4591 0.4650 0.4574 -0.9148 0.4570 -0.9161 0.4606 0.4591 0.4577 -0.9139 0.4594 -0.9240 0.4585 0.4430 -0.9173 0.4584 0.4598 -0.9147 0.4571 0.4636 1.6317 0.7769 0.8090 0.8195 1.6278 0.8199 1.6258 0.8137 0.7730 0.7750 1.6281 0.7728 1.6134 0.8189 0.8081 1.6248 0.7737 0.8162 1.6315 0.7767 0.8141 1.6317 0.7769 0.8090 0.8195 1.6278 0.8199 1.6258 0.8137 0.7730 0.7750 1.6281 0.7728 1.6134 0.8189 0.8081 1.6248 0.7737 0.8162 1.6315 0.7767 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7698 0.6588 0.1609 0.1472 0.6581 0.6569 0.7748 0.1618 0.1624 0.6568 0.7760 0.1563 0.7742 0.1624 0.6549 0.7554 0.1655 0.7753 0.6528 0.7725 0.6511 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006949044 -533.956392527345 0.23406 0.02799 0.26205 -0.50454 0.04099 -0.46355 -0.43344 -0.01972 -0.45316 0.69922 1.77727