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:-.8067,1.1767,-1.3536;-.3084,1.563,-.5871;-1.2302,1.9153,-1.8016;3.2813,1.0601,-.5164;-.2287,-2.5876,-.1528;.2439,-2.469,.6769;-2.1651,-.6343,.1025;-3.1033,-.7091,-.1063;-.9968,-1.9877,-.0737;-1.8002,.0527,-.5023;2.7468,.4523,.0033;2.2363,-.0602,-.6648;1.1864,-.8593,-1.809;.53,-.1483,-1.8809;.7372,-1.5328,-1.2577;-.9488,.2421,2.4334;-1.5487,.8179,2.9167;-1.4778,-.0942,1.6846;.5694,1.9497,.8027;1.3884,1.4527,.5913;.0928,1.3849,1.4435; 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 391.7305787593 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 3.325e-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 0.010 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:-.8067,1.1767,-1.3536;-.3084,1.563,-.5871;-1.2302,1.9153,-1.8016;3.2813,1.0601,-.5164;-.2287,-2.5876,-.1528;.2439,-2.469,.6769;-2.1651,-.6343,.1025;-3.1033,-.7091,-.1063;-.9968,-1.9877,-.0737;-1.8002,.0527,-.5023;2.7468,.4523,.0033;2.2363,-.0602,-.6648;1.1864,-.8593,-1.809;.53,-.1483,-1.8809;.7372,-1.5328,-1.2577;-.9488,.2421,2.4334;-1.5487,.8179,2.9167;-1.4778,-.0942,1.6846;.5694,1.9497,.8027;1.3884,1.4527,.5913;.0928,1.3849,1.4435; 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 1530 GEPOL Volume 820.4555 GEPOL Surface-area 662.4107 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00957239 391.73057876 -925.74015115 -1516.38173928 590.64158812 -0.06309596 -1064.67637726 530.66680486 2.00629918 34.999947592248 34.999947592248 69.999895184496 -35.078636856320 -3.126681194832 -38.205318051152 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 -530.3943 -530.2570 -530.0832 -530.0555 -529.9625 -529.8725 -529.7746 -30.5773 -30.1903 -30.1396 -30.0298 -29.8387 -29.6523 -29.3729 -16.4726 -16.0391 -15.8301 -15.7810 -15.7537 -15.6276 -15.5996 -13.3191 -12.7717 -12.5564 -12.3195 -12.0442 -11.9187 -11.4755 -10.2817 -10.1341 -9.9788 -9.9564 -9.8954 -9.8002 -9.7397 2.9384 4.3315 4.5860 4.7966 5.2329 6.4996 6.7099 7.8343 8.4956 8.7419 9.0214 9.1677 9.6219 9.8721 22.2826 22.9087 23.4504 23.5235 24.0319 24.3551 24.6380 25.1008 25.2628 25.4225 26.1136 26.4732 26.8141 27.3457 27.8074 28.0449 28.2311 28.8822 29.0967 29.5250 30.6461 31.1470 31.3112 31.7182 31.8403 32.1460 33.1108 33.3569 33.4484 34.6540 35.1372 35.7667 38.1129 38.9758 40.0842 45.4892 47.8643 48.1063 48.2397 48.2620 48.3136 48.4527 48.5629 48.6073 48.6923 48.7341 48.7788 48.8312 48.9263 49.1203 49.1474 49.3378 49.4253 49.5512 50.0263 51.2080 51.8457 53.1267 53.6534 54.1775 54.4278 54.7568 55.6944 67.8169 68.3239 68.5071 69.5116 69.7163 70.0996 70.7990 73.3444 73.8217 74.2867 74.6964 74.9380 74.9755 75.1083 685.7820 690.9751 691.5532 693.1172 694.6867 695.3025 696.6287 -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 -0.904140 0.464754 0.469070 0.456237 -0.909959 0.458029 -0.896720 0.473006 0.461490 0.472970 -0.917745 0.454280 -0.936369 0.449083 0.450322 -0.911205 0.458781 0.460201 -0.949176 0.449796 0.447293 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 8.9041 0.5352 0.5309 0.5438 8.9100 0.5420 8.8967 0.5270 0.5385 0.5270 8.9177 0.5457 8.9364 0.5509 0.5497 8.9112 0.5412 0.5398 8.9492 0.5502 0.5527 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 -0.9041 0.4648 0.4691 0.4562 -0.9100 0.4580 -0.8967 0.4730 0.4615 0.4730 -0.9177 0.4543 -0.9364 0.4491 0.4503 -0.9112 0.4588 0.4602 -0.9492 0.4498 0.4473 1.6741 0.8107 0.7657 0.7758 1.6313 0.7746 1.6903 0.7624 0.8099 0.7981 1.6181 0.8226 1.6050 0.8158 0.8238 1.6252 0.7741 0.8100 1.5915 0.8251 0.8258 1.6741 0.8107 0.7657 0.7758 1.6313 0.7746 1.6903 0.7624 0.8099 0.7981 1.6181 0.8226 1.6050 0.8158 0.8238 1.6252 0.7741 0.8100 1.5915 0.8251 0.8258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6217 0.7630 0.1542 0.1854 0.7777 0.7756 0.6795 0.1468 0.7596 0.1291 0.6389 0.1260 0.6575 0.1525 0.1641 0.7162 0.6796 0.7757 0.6811 0.1417 0.6736 0.6852 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 8 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007459134 -533.957635323639 -2.21557 -0.37979 -2.59536 1.46989 -0.06332 1.40657 -0.10917 -0.01792 -0.12709 2.95474 7.51034 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:-.8058,1.176,-1.3543;-.3095,1.5627,-.5871;-1.2312,1.9144,-1.8011;3.2787,1.0607,-.5176;-.2279,-2.5879,-.1557;.2442,-2.4728,.675;-2.1644,-.6366,.1016;-3.1027,-.7054,-.1013;-.9955,-1.9877,-.0748;-1.7991,.0534,-.4996;2.7472,.4521,.0042;2.2367,-.0623,-.6624;1.1873,-.8582,-1.8108;.5299,-.1481,-1.8817;.7375,-1.5328,-1.2608;-.9498,.2452,2.4369;-1.554,.8253,2.9095;-1.4733,-.0976,1.6869;.5687,1.9488,.8043;1.388,1.4524,.5925;.0928,1.3832,1.4449; 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 391.6611857126 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 3.328e-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 0.006 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:-.8058,1.176,-1.3543;-.3095,1.5627,-.5871;-1.2312,1.9144,-1.8011;3.2787,1.0607,-.5176;-.2279,-2.5879,-.1557;.2442,-2.4728,.675;-2.1644,-.6366,.1016;-3.1027,-.7054,-.1013;-.9955,-1.9877,-.0748;-1.7991,.0534,-.4996;2.7472,.4521,.0042;2.2367,-.0623,-.6624;1.1873,-.8582,-1.8108;.5299,-.1481,-1.8817;.7375,-1.5328,-1.2608;-.9498,.2452,2.4369;-1.554,.8253,2.9095;-1.4733,-.0976,1.6869;.5687,1.9488,.8043;1.388,1.4524,.5925;.0928,1.3832,1.4449; 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 1531 GEPOL Volume 820.2962 GEPOL Surface-area 662.3059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00955226 391.66118571 -925.67073797 -1516.23233937 590.56160140 -0.06320012 -1064.67757225 530.66801998 2.00629684 34.999949641559 34.999949641559 69.999899283118 -35.078807606813 -3.126653546059 -38.205461152872 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 -530.3854 -530.2624 -530.0809 -530.0626 -529.9645 -529.8730 -529.7711 -30.5803 -30.1918 -30.1388 -30.0343 -29.8418 -29.6508 -29.3730 -16.4792 -16.0396 -15.8280 -15.7794 -15.7516 -15.6261 -15.5946 -13.3212 -12.7731 -12.5589 -12.3216 -12.0470 -11.9189 -11.4779 -10.2803 -10.1383 -9.9810 -9.9558 -9.8967 -9.7989 -9.7382 2.9380 4.3322 4.5861 4.7933 5.2403 6.5005 6.7098 7.8368 8.4959 8.7326 9.0197 9.1645 9.6168 9.8707 22.2830 22.9166 23.4490 23.5145 24.0272 24.3557 24.6435 25.1053 25.2654 25.4256 26.1161 26.4720 26.8191 27.3448 27.8122 28.0539 28.2332 28.8882 29.0971 29.5365 30.6357 31.1550 31.3072 31.7123 31.8325 32.1641 33.1070 33.3303 33.4699 34.6593 35.1338 35.7596 38.1164 38.9821 40.0995 45.4854 47.8671 48.1050 48.2373 48.2585 48.3131 48.4454 48.5584 48.6055 48.6897 48.7349 48.7784 48.8319 48.9272 49.1197 49.1475 49.3365 49.4246 49.5492 50.0240 51.1973 51.8468 53.1323 53.6547 54.1854 54.4229 54.7664 55.7026 67.8280 68.2987 68.4798 69.5118 69.7234 70.1173 70.8104 73.3722 73.7981 74.2911 74.7046 74.9214 74.9597 75.0847 685.7810 690.9806 691.5600 693.0982 694.6819 695.2976 696.6239 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 -0.904007 0.464758 0.469140 0.456241 -0.910002 0.458020 -0.896840 0.472910 0.461595 0.472897 -0.917660 0.454204 -0.936439 0.449056 0.450285 -0.910816 0.458889 0.460056 -0.949257 0.449698 0.447271 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 8.9040 0.5352 0.5309 0.5438 8.9100 0.5420 8.8968 0.5271 0.5384 0.5271 8.9177 0.5458 8.9364 0.5509 0.5497 8.9108 0.5411 0.5399 8.9493 0.5503 0.5527 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 -0.9040 0.4648 0.4691 0.4562 -0.9100 0.4580 -0.8968 0.4729 0.4616 0.4729 -0.9177 0.4542 -0.9364 0.4491 0.4503 -0.9108 0.4589 0.4601 -0.9493 0.4497 0.4473 1.6744 0.8107 0.7657 0.7758 1.6313 0.7746 1.6899 0.7625 0.8098 0.7982 1.6182 0.8227 1.6050 0.8158 0.8237 1.6259 0.7740 0.8101 1.5913 0.8252 0.8258 1.6744 0.8107 0.7657 0.7758 1.6313 0.7746 1.6899 0.7625 0.8098 0.7982 1.6182 0.8227 1.6050 0.8158 0.8237 1.6259 0.7740 0.8101 1.5913 0.8252 0.8258 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6219 0.7630 0.1542 0.1852 0.7777 0.7756 0.6794 0.1467 0.7596 0.1291 0.6390 0.1256 0.6577 0.1524 0.1640 0.7162 0.6796 0.7756 0.6817 0.1419 0.6738 0.6851 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 8 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007458219 -533.957635648388 -2.22056 -0.38037 -2.60093 1.47060 -0.06263 1.40797 -0.10811 -0.01696 -0.12506 2.96021 7.52426 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:-.8058,1.176,-1.3543;-.3095,1.5627,-.5871;-1.2312,1.9144,-1.8011;3.2787,1.0607,-.5176;-.2279,-2.5879,-.1557;.2442,-2.4728,.675;-2.1644,-.6366,.1016;-3.1027,-.7054,-.1013;-.9955,-1.9877,-.0748;-1.7991,.0534,-.4996;2.7472,.4521,.0042;2.2367,-.0623,-.6624;1.1873,-.8582,-1.8108;.5299,-.1481,-1.8817;.7375,-1.5328,-1.2608;-.9498,.2452,2.4369;-1.554,.8253,2.9095;-1.4733,-.0976,1.6869;.5687,1.9488,.8043;1.388,1.4524,.5925;.0928,1.3832,1.4449; 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 391.6611857126 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 3.328e-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 0.015 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.8058,1.176,-1.3543;-.3095,1.5627,-.5871;-1.2312,1.9144,-1.8011;3.2787,1.0607,-.5176;-.2279,-2.5879,-.1557;.2442,-2.4728,.675;-2.1644,-.6366,.1016;-3.1027,-.7054,-.1013;-.9955,-1.9877,-.0748;-1.7991,.0534,-.4996;2.7472,.4521,.0042;2.2367,-.0623,-.6624;1.1873,-.8582,-1.8108;.5299,-.1481,-1.8817;.7375,-1.5328,-1.2608;-.9498,.2452,2.4369;-1.554,.8253,2.9095;-1.4733,-.0976,1.6869;.5687,1.9488,.8043;1.388,1.4524,.5925;.0928,1.3832,1.4449; 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 1531 GEPOL Volume 820.2962 GEPOL Surface-area 662.3059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00954695 391.66118571 -925.67073266 -1516.23198446 590.56125180 -0.06320019 -1064.67720945 530.66766251 2.00629751 34.999949641661 34.999949641661 69.999899283322 -35.078797107301 -3.126653262097 -38.205450369398 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 -530.3810 -530.2608 -530.0823 -530.0616 -529.9639 -529.8744 -529.7719 -30.5791 -30.1911 -30.1391 -30.0340 -29.8411 -29.6512 -29.3730 -16.4779 -16.0392 -15.8280 -15.7789 -15.7514 -15.6260 -15.5949 -13.3208 -12.7727 -12.5588 -12.3215 -12.0470 -11.9187 -11.4777 -10.2790 -10.1373 -9.9808 -9.9563 -9.8966 -9.7992 -9.7383 2.9383 4.3325 4.5862 4.7932 5.2410 6.5004 6.7096 7.8374 8.4958 8.7330 9.0200 9.1646 9.6172 9.8708 22.2830 22.9169 23.4491 23.5146 24.0273 24.3560 24.6437 25.1054 25.2654 25.4258 26.1162 26.4725 26.8192 27.3450 27.8122 28.0541 28.2333 28.8882 29.0973 29.5368 30.6366 31.1551 31.3074 31.7124 31.8329 32.1651 33.1072 33.3306 33.4702 34.6594 35.1341 35.7603 38.1165 38.9823 40.0996 45.4858 47.8675 48.1049 48.2377 48.2585 48.3146 48.4458 48.5591 48.6056 48.6898 48.7351 48.7783 48.8320 48.9274 49.1198 49.1474 49.3364 49.4245 49.5493 50.0240 51.1975 51.8471 53.1328 53.6549 54.1860 54.4229 54.7665 55.7029 67.8277 68.2989 68.4800 69.5116 69.7243 70.1182 70.8106 73.3733 73.7983 74.2910 74.7046 74.9214 74.9597 75.0852 685.7818 690.9810 691.5600 693.0994 694.6839 695.2967 696.6241 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 -0.903977 0.464749 0.469133 0.456231 -0.910016 0.458029 -0.896778 0.472907 0.461588 0.472858 -0.917641 0.454204 -0.936453 0.449063 0.450286 -0.910802 0.458868 0.460056 -0.949280 0.449698 0.447280 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 8.9040 0.5353 0.5309 0.5438 8.9100 0.5420 8.8968 0.5271 0.5384 0.5271 8.9176 0.5458 8.9365 0.5509 0.5497 8.9108 0.5411 0.5399 8.9493 0.5503 0.5527 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 -0.9040 0.4647 0.4691 0.4562 -0.9100 0.4580 -0.8968 0.4729 0.4616 0.4729 -0.9176 0.4542 -0.9365 0.4491 0.4503 -0.9108 0.4589 0.4601 -0.9493 0.4497 0.4473 1.6744 0.8107 0.7657 0.7758 1.6313 0.7746 1.6900 0.7625 0.8098 0.7983 1.6183 0.8227 1.6050 0.8158 0.8237 1.6259 0.7740 0.8101 1.5913 0.8252 0.8258 1.6744 0.8107 0.7657 0.7758 1.6313 0.7746 1.6900 0.7625 0.8098 0.7983 1.6183 0.8227 1.6050 0.8158 0.8237 1.6259 0.7740 0.8101 1.5913 0.8252 0.8258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6220 0.7630 0.1542 0.1851 0.7777 0.7756 0.6794 0.1467 0.7596 0.1291 0.6390 0.1256 0.6578 0.1524 0.1640 0.7161 0.6796 0.7757 0.6817 0.1419 0.6738 0.6851 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 8 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007458219 -533.957630331954 -2.22056 -0.38044 -2.60100 1.47060 -0.06280 1.40780 -0.10811 -0.01705 -0.12515 2.96020 7.52422