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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7117,-1.661,.8278;-.8591,-1.5479,-.1361;-.9591,-.7961,1.2083;1.5699,.527,.491;-.785,-.2596,-1.899;2.2501,-1.128,1.6847;-1.1787,.9741,1.7529;-.3278,1.2549,1.3575;-.4678,1.4432,-1.8304;.048,1.6555,-2.6155;-1.8388,1.2643,1.1111;.1713,1.49,-1.0891;-.9453,-1.231,-1.8825;-.1159,-1.6135,-2.185;1.1792,1.4257,.3528;1.8889,2.0601,.5085;1.9388,-1.1098,.7738;.9989,-1.4095,.8269; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 299.0372738538 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 3.381e-02 Time for diagonalization 0.004 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 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7117,-1.661,.8278;-.8591,-1.5479,-.1361;-.9591,-.7961,1.2083;1.5699,.527,.491;-.785,-.2596,-1.899;2.2501,-1.128,1.6847;-1.1787,.9741,1.7529;-.3278,1.2549,1.3575;-.4678,1.4432,-1.8304;.048,1.6555,-2.6155;-1.8388,1.2643,1.1111;.1713,1.49,-1.0891;-.9453,-1.231,-1.8825;-.1159,-1.6135,-2.185;1.1792,1.4257,.3528;1.8889,2.0601,.5085;1.9388,-1.1098,.7738;.9989,-1.4095,.8269; 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 1323 GEPOL Volume 707.4615 GEPOL Surface-area 582.0983 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71813695 299.03727385 -756.75541081 -1226.25869145 469.50328065 -0.05970907 -912.56938949 454.85125254 2.00630291 29.999984497539 29.999984497539 59.999968995078 -30.066866175678 -2.678621153963 -32.745487329641 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3482 -530.1025 -530.0811 -530.0642 -529.9759 -529.7363 -30.5277 -30.1622 -30.0357 -29.9750 -29.6750 -29.3919 -16.3138 -15.9617 -15.8040 -15.7718 -15.6911 -15.5407 -13.0653 -12.7877 -12.3665 -12.2088 -12.0463 -11.6012 -10.2404 -10.0108 -9.9557 -9.9355 -9.8937 -9.6701 2.9948 4.5390 4.6792 4.9461 5.5113 6.7662 7.8849 8.1403 8.6832 9.2966 9.5997 9.7127 22.4888 22.8836 23.2390 23.5659 24.1357 24.4039 25.0430 25.4435 25.9841 26.2473 26.7001 27.2188 27.5927 28.0693 28.1257 28.8303 28.8841 30.5738 31.0231 31.3577 31.7078 32.2889 32.3602 33.3677 33.7822 34.1385 34.5656 36.2478 37.6856 39.4296 46.8102 47.6077 48.2230 48.2661 48.4019 48.4461 48.4860 48.5665 48.6401 48.7118 48.8005 48.9154 49.0747 49.2494 49.3925 49.4100 49.5697 50.2289 51.4515 53.2487 53.4522 54.0483 54.2231 55.7400 67.6677 68.2630 68.7347 69.4069 69.9962 70.7161 73.4702 73.7458 74.4474 75.0015 75.2101 75.2982 687.3315 688.9323 692.6427 694.7500 694.7992 696.5691 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.948070 0.449122 0.442165 0.469154 0.457607 0.459540 -0.909472 0.458639 -0.912974 0.460499 0.456932 0.465614 -0.917340 0.455521 -0.899916 0.471830 -0.915010 0.456160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9481 0.5509 0.5578 0.5308 0.5424 0.5405 8.9095 0.5414 8.9130 0.5395 0.5431 0.5344 8.9173 0.5445 8.8999 0.5282 8.9150 0.5438 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9481 0.4491 0.4422 0.4692 0.4576 0.4595 -0.9095 0.4586 -0.9130 0.4605 0.4569 0.4656 -0.9173 0.4555 -0.8999 0.4718 -0.9150 0.4562 1.5909 0.8254 0.8306 0.8052 0.8183 0.7733 1.6274 0.8116 1.6303 0.7728 0.7763 0.8061 1.6200 0.7767 1.6857 0.7633 1.6278 0.8209 1.5909 0.8254 0.8306 0.8052 0.8183 0.7733 1.6274 0.8116 1.6303 0.7728 0.7763 0.8061 1.6200 0.7767 1.6857 0.7633 1.6278 0.8209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6745 0.6937 0.1741 0.1523 0.1370 0.6278 0.1743 0.1590 0.6588 0.7742 0.6851 0.7763 0.1244 0.7734 0.6674 0.1342 0.7773 0.7602 0.6471 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006034681 -457.676011196580 2.00773 0.19317 2.20090 1.51064 0.27251 1.78314 -0.60347 -0.04975 -0.65321 2.90693 7.38882 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7111,-1.6617,.8281;-.8588,-1.5475,-.1354;-.9589,-.7978,1.2099;1.5711,.5279,.4811;-.7863,-.2593,-1.8982;2.2474,-1.1272,1.6869;-1.1779,.974,1.7538;-.3312,1.2552,1.3561;-.4659,1.4449,-1.8331;.0539,1.648,-2.6167;-1.8389,1.264,1.1168;.1708,1.4939,-1.0899;-.947,-1.2304,-1.8821;-.1184,-1.6133,-2.186;1.1797,1.4275,.353;1.8861,2.0605,.5158;1.9403,-1.1089,.7749;1.0011,-1.4116,.8229; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.9767421936 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 3.394e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7111,-1.6617,.8281;-.8588,-1.5475,-.1354;-.9589,-.7978,1.2099;1.5711,.5279,.4811;-.7863,-.2593,-1.8982;2.2474,-1.1272,1.6869;-1.1779,.974,1.7538;-.3312,1.2552,1.3561;-.4659,1.4449,-1.8331;.0539,1.648,-2.6167;-1.8389,1.264,1.1168;.1708,1.4939,-1.0899;-.947,-1.2304,-1.8821;-.1184,-1.6133,-2.186;1.1797,1.4275,.353;1.8861,2.0605,.5158;1.9403,-1.1089,.7749;1.0011,-1.4116,.8229; 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 1321 GEPOL Volume 707.4041 GEPOL Surface-area 582.1242 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71815817 298.97674219 -756.69490036 -1226.12783518 469.43293482 -0.05957490 -912.59029617 454.87213801 2.00625675 29.999985975262 29.999985975262 59.999971950525 -30.069140768214 -2.678696088260 -32.747836856475 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3490 -530.1049 -530.0805 -530.0790 -529.9786 -529.7391 -30.5378 -30.1691 -30.0431 -30.0050 -29.6856 -29.3994 -16.3312 -15.9623 -15.8117 -15.7838 -15.7100 -15.5475 -13.0707 -12.7887 -12.3735 -12.2112 -12.0522 -11.6086 -10.2501 -10.0085 -9.9587 -9.9501 -9.8958 -9.6708 2.9992 4.5428 4.6863 4.9564 5.5215 6.7700 7.8931 8.1466 8.6772 9.2989 9.5841 9.7101 22.4912 22.8942 23.2417 23.5683 24.1408 24.4095 25.0441 25.4489 25.9887 26.2555 26.7217 27.2173 27.6035 28.0701 28.1160 28.8169 28.8810 30.5790 31.0211 31.3583 31.7040 32.2752 32.3661 33.3723 33.7836 34.1456 34.5555 36.2422 37.6867 39.4286 46.8068 47.5963 48.2101 48.2578 48.3940 48.4419 48.4775 48.5638 48.6353 48.7067 48.7838 48.9105 49.0741 49.2461 49.3736 49.4052 49.5625 50.2275 51.4524 53.2630 53.4574 54.0553 54.2234 55.7520 67.7405 68.2475 68.7042 69.4284 70.0177 70.7326 73.5186 73.7812 74.4595 75.0141 75.1853 75.2744 687.3361 688.9253 692.6257 694.7288 694.7821 696.5381 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.948014 0.449176 0.442269 0.469174 0.457553 0.459500 -0.909771 0.458739 -0.912925 0.460472 0.457071 0.465610 -0.917220 0.455586 -0.899998 0.471721 -0.915060 0.456120 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9480 0.5508 0.5577 0.5308 0.5424 0.5405 8.9098 0.5413 8.9129 0.5395 0.5429 0.5344 8.9172 0.5444 8.9000 0.5283 8.9151 0.5439 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9480 0.4492 0.4423 0.4692 0.4576 0.4595 -0.9098 0.4587 -0.9129 0.4605 0.4571 0.4656 -0.9172 0.4556 -0.9000 0.4717 -0.9151 0.4561 1.5910 0.8253 0.8305 0.8052 0.8184 0.7734 1.6269 0.8117 1.6304 0.7728 0.7761 0.8060 1.6201 0.7767 1.6854 0.7633 1.6276 0.8209 1.5910 0.8253 0.8305 0.8052 0.8184 0.7734 1.6269 0.8117 1.6304 0.7728 0.7761 0.8060 1.6201 0.7767 1.6854 0.7633 1.6276 0.8209 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6745 0.6942 0.1737 0.1521 0.1363 0.6284 0.1737 0.1587 0.6591 0.7742 0.6856 0.7763 0.1241 0.7734 0.6678 0.1338 0.7773 0.7603 0.6474 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006031676 -457.676115005541 1.99913 0.19174 2.19087 1.49999 0.27170 1.77169 -0.60414 -0.05002 -0.65416 2.89253 7.35222 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7123,-1.6639,.8275;-.8596,-1.5483,-.1358;-.9589,-.8005,1.2104;1.5713,.5322,.4927;-.7884,-.2593,-1.8986;2.2526,-1.1275,1.6808;-1.179,.9748,1.7566;-.3337,1.2531,1.3581;-.4627,1.4464,-1.8372;.0592,1.6419,-2.6207;-1.8394,1.2643,1.1213;.1745,1.4932,-1.0947;-.95,-1.2298,-1.8825;-.1221,-1.6135,-2.1872;1.1816,1.4297,.3499;1.8826,2.0648,.52;1.94,-1.1102,.7708;1.0003,-1.4093,.8262; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.8113325892 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 3.388e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7123,-1.6639,.8275;-.8596,-1.5483,-.1358;-.9589,-.8005,1.2104;1.5713,.5322,.4927;-.7884,-.2593,-1.8986;2.2526,-1.1275,1.6808;-1.179,.9748,1.7566;-.3337,1.2531,1.3581;-.4627,1.4464,-1.8372;.0592,1.6419,-2.6207;-1.8394,1.2643,1.1213;.1745,1.4932,-1.0947;-.95,-1.2298,-1.8825;-.1221,-1.6135,-2.1872;1.1816,1.4297,.3499;1.8826,2.0648,.52;1.94,-1.1102,.7708;1.0003,-1.4093,.8262; 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 1321 GEPOL Volume 707.6404 GEPOL Surface-area 582.4745 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71804356 298.81133259 -756.52937615 -1225.78284296 469.25346681 -0.05966994 -912.59785438 454.87981082 2.00623952 29.999985438620 29.999985438620 59.999970877240 -30.070291108588 -2.678645977005 -32.748937085594 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3403 -530.1013 -530.0770 -530.0709 -529.9808 -529.7425 -30.5411 -30.1730 -30.0495 -30.0177 -29.6922 -29.4070 -16.3369 -15.9633 -15.8164 -15.7891 -15.7190 -15.5528 -13.0622 -12.7881 -12.3714 -12.2168 -12.0533 -11.6157 -10.2436 -10.0145 -9.9597 -9.9541 -9.8991 -9.6770 3.0020 4.5424 4.6928 4.9614 5.5280 6.7669 7.8973 8.1407 8.6834 9.2902 9.5864 9.7057 22.4981 22.9052 23.2607 23.5746 24.1451 24.4214 25.0534 25.4562 26.0078 26.2659 26.7424 27.2325 27.5975 28.0871 28.1045 28.8182 28.8707 30.5726 31.0178 31.3562 31.6850 32.2419 32.3945 33.3708 33.7840 34.1237 34.5464 36.2719 37.6789 39.4499 46.8060 47.5969 48.2056 48.2590 48.3898 48.4428 48.4840 48.5643 48.6329 48.7068 48.7781 48.9069 49.0686 49.2415 49.3753 49.4057 49.5621 50.2196 51.4426 53.2685 53.4769 54.0582 54.2150 55.7615 67.7637 68.2446 68.7527 69.4392 70.0481 70.7158 73.5560 73.7790 74.4458 74.9770 75.1929 75.2930 687.3357 688.9324 692.6286 694.7215 694.7693 696.5282 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947657 0.449209 0.442218 0.468898 0.457464 0.459440 -0.909324 0.458337 -0.912887 0.460386 0.457108 0.465510 -0.917038 0.455652 -0.899930 0.471598 -0.914981 0.455998 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9477 0.5508 0.5578 0.5311 0.5425 0.5406 8.9093 0.5417 8.9129 0.5396 0.5429 0.5345 8.9170 0.5443 8.8999 0.5284 8.9150 0.5440 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9477 0.4492 0.4422 0.4689 0.4575 0.4594 -0.9093 0.4583 -0.9129 0.4604 0.4571 0.4655 -0.9170 0.4557 -0.8999 0.4716 -0.9150 0.4560 1.5913 0.8253 0.8304 0.8056 0.8185 0.7733 1.6270 0.8121 1.6303 0.7728 0.7760 0.8061 1.6203 0.7766 1.6849 0.7634 1.6276 0.8210 1.5913 0.8253 0.8304 0.8056 0.8185 0.7733 1.6270 0.8121 1.6303 0.7728 0.7760 0.8061 1.6203 0.7766 1.6849 0.7634 1.6276 0.8210 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6746 0.6948 0.1735 0.1520 0.1356 0.6291 0.1734 0.1584 0.6596 0.7743 0.6868 0.7763 0.1233 0.7735 0.6682 0.1337 0.7772 0.7605 0.6478 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006023807 -457.676120379816 2.00031 0.18926 2.18957 1.49606 0.27019 1.76626 -0.58088 -0.05064 -0.63152 2.88318 7.32845 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7116,-1.6643,.8276;-.8602,-1.5489,-.1355;-.9594,-.8015,1.2107;1.5715,.5327,.4876;-.7888,-.2595,-1.8988;2.251,-1.1267,1.6822;-1.18,.9744,1.7585;-.3343,1.2533,1.3605;-.4611,1.4464,-1.8386;.0621,1.6403,-2.6219;-1.8409,1.2644,1.123;.1749,1.4948,-1.0952;-.9511,-1.2298,-1.8822;-.1238,-1.6142,-2.1875;1.1815,1.4309,.351;1.8834,2.0656,.5215;1.941,-1.1094,.7713;1.0017,-1.41,.8235; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.7247629297 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 3.396e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7116,-1.6643,.8276;-.8602,-1.5489,-.1355;-.9594,-.8015,1.2107;1.5715,.5327,.4876;-.7888,-.2595,-1.8988;2.251,-1.1267,1.6822;-1.18,.9744,1.7585;-.3343,1.2533,1.3605;-.4611,1.4464,-1.8386;.0621,1.6403,-2.6219;-1.8409,1.2644,1.123;.1749,1.4948,-1.0952;-.9511,-1.2298,-1.8822;-.1238,-1.6142,-2.1875;1.1815,1.4309,.351;1.8834,2.0656,.5215;1.941,-1.1094,.7713;1.0017,-1.41,.8235; 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 1321 GEPOL Volume 707.7686 GEPOL Surface-area 582.6389 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71797667 298.72476293 -756.44273960 -1225.61204624 469.16930664 -0.05962134 -912.59272506 454.87474839 2.00625057 29.999987596445 29.999987596445 59.999975192889 -30.069881280656 -2.678569536552 -32.748450817208 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3344 -530.1007 -530.0804 -530.0568 -529.9798 -529.7422 -30.5349 -30.1705 -30.0463 -30.0086 -29.6900 -29.4063 -16.3314 -15.9592 -15.8142 -15.7860 -15.7162 -15.5511 -13.0584 -12.7874 -12.3693 -12.2148 -12.0513 -11.6128 -10.2426 -10.0112 -9.9593 -9.9481 -9.8988 -9.6754 3.0011 4.5417 4.6922 4.9585 5.5270 6.7655 7.8930 8.1373 8.6769 9.2863 9.5816 9.7046 22.4999 22.9063 23.2628 23.5779 24.1475 24.4242 25.0544 25.4561 26.0043 26.2701 26.7429 27.2271 27.6014 28.0794 28.1034 28.8141 28.8732 30.5694 31.0111 31.3529 31.6852 32.2325 32.3878 33.3695 33.7772 34.1253 34.5440 36.2634 37.6768 39.4445 46.8040 47.5941 48.2101 48.2586 48.3900 48.4435 48.4853 48.5649 48.6360 48.7077 48.7828 48.9074 49.0695 49.2419 49.3770 49.4039 49.5630 50.2243 51.4479 53.2761 53.4803 54.0629 54.2167 55.7636 67.7415 68.2313 68.7242 69.4275 70.0297 70.7084 73.5481 73.7717 74.4439 74.9757 75.1843 75.2688 687.3367 688.9255 692.6159 694.7138 694.7633 696.5143 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947629 0.449225 0.442154 0.468799 0.457452 0.459472 -0.909203 0.458241 -0.912821 0.460412 0.457107 0.465423 -0.916994 0.455648 -0.899853 0.471623 -0.915021 0.455965 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9476 0.5508 0.5578 0.5312 0.5425 0.5405 8.9092 0.5418 8.9128 0.5396 0.5429 0.5346 8.9170 0.5444 8.8999 0.5284 8.9150 0.5440 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9476 0.4492 0.4422 0.4688 0.4575 0.4595 -0.9092 0.4582 -0.9128 0.4604 0.4571 0.4654 -0.9170 0.4556 -0.8999 0.4716 -0.9150 0.4560 1.5913 0.8252 0.8304 0.8057 0.8185 0.7733 1.6271 0.8122 1.6304 0.7728 0.7760 0.8062 1.6204 0.7766 1.6850 0.7634 1.6275 0.8211 1.5913 0.8252 0.8304 0.8057 0.8185 0.7733 1.6271 0.8122 1.6304 0.7728 0.7760 0.8062 1.6204 0.7766 1.6850 0.7634 1.6275 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6746 0.6950 0.1733 0.1520 0.1355 0.6294 0.1732 0.1583 0.6597 0.7743 0.6870 0.7764 0.1231 0.7735 0.6684 0.1336 0.7772 0.7605 0.6480 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006020515 -457.676083764770 1.99768 0.18901 2.18669 1.49337 0.27057 1.76393 -0.58665 -0.05103 -0.63769 2.88093 7.32273 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7123,-1.6663,.8277;-.8604,-1.5489,-.1353;-.9603,-.8044,1.2125;1.5726,.5359,.4832;-.7908,-.259,-1.8989;2.2536,-1.1282,1.6805;-1.1808,.9727,1.7634;-.3377,1.2547,1.3611;-.4564,1.448,-1.8438;.0709,1.6329,-2.6272;-1.847,1.2627,1.132;.178,1.4964,-1.099;-.9545,-1.2291,-1.882;-.1281,-1.6145,-2.1886;1.1822,1.4342,.35;1.8825,2.0697,.5284;1.9415,-1.1084,.7703;1.0028,-1.4104,.8234; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.4834504212 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 3.408e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.023 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7123,-1.6663,.8277;-.8604,-1.5489,-.1353;-.9603,-.8044,1.2125;1.5726,.5359,.4832;-.7908,-.259,-1.8989;2.2536,-1.1282,1.6805;-1.1808,.9727,1.7634;-.3377,1.2547,1.3611;-.4564,1.448,-1.8438;.0709,1.6329,-2.6272;-1.847,1.2627,1.132;.178,1.4964,-1.099;-.9545,-1.2291,-1.882;-.1281,-1.6145,-2.1886;1.1822,1.4342,.35;1.8825,2.0697,.5284;1.9415,-1.1084,.7703;1.0028,-1.4104,.8234; 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 1321 GEPOL Volume 708.2090 GEPOL Surface-area 583.1667 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71786963 298.48345042 -756.20132005 -1225.13785663 468.93653658 -0.05965419 -912.58490651 454.86703688 2.00626740 29.999990792128 29.999990792128 59.999981584257 -30.068955723572 -2.678374136462 -32.747329860034 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3366 -530.0987 -530.0732 -530.0655 -529.9843 -529.7411 -30.5271 -30.1671 -30.0442 -30.0015 -29.6888 -29.4065 -16.3255 -15.9524 -15.8108 -15.7839 -15.7149 -15.5505 -13.0513 -12.7843 -12.3638 -12.2134 -12.0518 -11.6131 -10.2429 -10.0076 -9.9576 -9.9480 -9.9002 -9.6757 2.9966 4.5358 4.6899 4.9446 5.5240 6.7581 7.8795 8.1263 8.6631 9.2764 9.5706 9.6976 22.5075 22.9178 23.2692 23.5781 24.1488 24.4298 25.0569 25.4552 26.0023 26.2800 26.7453 27.2256 27.6050 28.0601 28.0942 28.8045 28.8667 30.5577 30.9994 31.3487 31.6702 32.1907 32.3800 33.3615 33.7693 34.1026 34.5161 36.2586 37.6604 39.4386 46.7951 47.5879 48.2129 48.2617 48.3864 48.4458 48.4899 48.5686 48.6408 48.7094 48.7853 48.9062 49.0688 49.2409 49.3760 49.4020 49.5646 50.2301 51.4470 53.2917 53.4838 54.0657 54.2150 55.7692 67.7023 68.1986 68.7024 69.4064 69.9969 70.6913 73.5032 73.7420 74.4178 74.9544 75.1553 75.2374 687.3236 688.9153 692.5776 694.6931 694.7428 696.4872 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947599 0.449247 0.442076 0.468740 0.457391 0.459413 -0.909171 0.458189 -0.912818 0.460437 0.457179 0.465306 -0.916865 0.455684 -0.899794 0.471689 -0.915029 0.455927 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9476 0.5508 0.5579 0.5313 0.5426 0.5406 8.9092 0.5418 8.9128 0.5396 0.5428 0.5347 8.9169 0.5443 8.8998 0.5283 8.9150 0.5441 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9476 0.4492 0.4421 0.4687 0.4574 0.4594 -0.9092 0.4582 -0.9128 0.4604 0.4572 0.4653 -0.9169 0.4557 -0.8998 0.4717 -0.9150 0.4559 1.5912 0.8252 0.8305 0.8057 0.8186 0.7734 1.6271 0.8121 1.6303 0.7728 0.7759 0.8063 1.6205 0.7766 1.6849 0.7634 1.6273 0.8211 1.5912 0.8252 0.8305 0.8057 0.8186 0.7734 1.6271 0.8121 1.6303 0.7728 0.7759 0.8063 1.6205 0.7766 1.6849 0.7634 1.6273 0.8211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6747 0.6953 0.1730 0.1519 0.1352 0.6300 0.1726 0.1581 0.6600 0.7744 0.6874 0.7763 0.1227 0.7735 0.6687 0.1335 0.7772 0.7604 0.6484 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006010224 -457.676064594059 1.99477 0.18860 2.18338 1.48546 0.27049 1.75594 -0.58175 -0.05082 -0.63258 2.87239 7.30103 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7119,-1.6657,.828;-.8612,-1.5493,-.1349;-.96,-.8035,1.2123;1.5717,.5363,.4861;-.7907,-.2595,-1.8995;2.2523,-1.1275,1.6811;-1.1824,.973,1.7637;-.3367,1.2525,1.365;-.4557,1.4463,-1.8438;.0695,1.6367,-2.6268;-1.8447,1.2632,1.1287;.179,1.4955,-1.0993;-.9547,-1.2295,-1.882;-.1283,-1.6151,-2.1882;1.1812,1.4343,.3514;1.8827,2.0695,.5245;1.9423,-1.1084,.7702;1.0035,-1.4104,.8211; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.4900834746 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 3.408e-02 Time for diagonalization 0.004 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 0.010 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7119,-1.6657,.828;-.8612,-1.5493,-.1349;-.96,-.8035,1.2123;1.5717,.5363,.4861;-.7907,-.2595,-1.8995;2.2523,-1.1275,1.6811;-1.1824,.973,1.7637;-.3367,1.2525,1.365;-.4557,1.4463,-1.8438;.0695,1.6367,-2.6268;-1.8447,1.2632,1.1287;.179,1.4955,-1.0993;-.9547,-1.2295,-1.882;-.1283,-1.6151,-2.1882;1.1812,1.4343,.3514;1.8827,2.0695,.5245;1.9423,-1.1084,.7702;1.0035,-1.4104,.8211; 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 1320 GEPOL Volume 708.1551 GEPOL Surface-area 583.1319 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71795076 298.49008347 -756.20803424 -1225.14923833 468.94120409 -0.05963249 -912.58844204 454.87049128 2.00625993 29.999990792879 29.999990792879 59.999981585758 -30.069089043646 -2.678384685618 -32.747473729263 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3416 -530.1033 -530.0763 -530.0744 -529.9817 -529.7422 -30.5306 -30.1693 -30.0458 -30.0060 -29.6909 -29.4070 -16.3280 -15.9570 -15.8131 -15.7842 -15.7156 -15.5498 -13.0545 -12.7870 -12.3677 -12.2128 -12.0516 -11.6155 -10.2443 -10.0110 -9.9598 -9.9522 -9.8997 -9.6756 2.9960 4.5370 4.6894 4.9467 5.5238 6.7587 7.8801 8.1238 8.6630 9.2730 9.5703 9.6985 22.5073 22.9128 23.2668 23.5817 24.1469 24.4304 25.0574 25.4565 26.0042 26.2779 26.7426 27.2229 27.6010 28.0647 28.0951 28.8072 28.8708 30.5541 30.9974 31.3446 31.6680 32.1964 32.3815 33.3611 33.7600 34.1069 34.5317 36.2548 37.6638 39.4428 46.7936 47.5888 48.2091 48.2594 48.3875 48.4413 48.4846 48.5664 48.6379 48.7082 48.7825 48.9066 49.0690 49.2384 49.3764 49.4016 49.5642 50.2248 51.4521 53.2835 53.4837 54.0692 54.2159 55.7594 67.6938 68.2063 68.6958 69.4072 70.0096 70.6877 73.5134 73.7424 74.4246 74.9498 75.1604 75.2293 687.3198 688.9124 692.5729 694.6901 694.7437 696.4843 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947491 0.449201 0.442015 0.468720 0.457418 0.459406 -0.909078 0.458015 -0.912798 0.460393 0.457249 0.465286 -0.916872 0.455671 -0.899640 0.471635 -0.914981 0.455852 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9475 0.5508 0.5580 0.5313 0.5426 0.5406 8.9091 0.5420 8.9128 0.5396 0.5428 0.5347 8.9169 0.5443 8.8996 0.5284 8.9150 0.5441 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9475 0.4492 0.4420 0.4687 0.4574 0.4594 -0.9091 0.4580 -0.9128 0.4604 0.4572 0.4653 -0.9169 0.4557 -0.8996 0.4716 -0.9150 0.4559 1.5912 0.8252 0.8305 0.8057 0.8185 0.7734 1.6271 0.8123 1.6303 0.7728 0.7759 0.8063 1.6205 0.7766 1.6851 0.7634 1.6273 0.8212 1.5912 0.8252 0.8305 0.8057 0.8185 0.7734 1.6271 0.8123 1.6303 0.7728 0.7759 0.8063 1.6205 0.7766 1.6851 0.7634 1.6273 0.8212 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6748 0.6954 0.1728 0.1518 0.1351 0.6302 0.1724 0.1580 0.6600 0.7744 0.6877 0.7763 0.1226 0.7735 0.6687 0.1336 0.7772 0.7605 0.6486 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006010764 -457.676144137271 1.99725 0.18803 2.18528 1.48838 0.27097 1.75934 -0.58672 -0.05076 -0.63748 2.87700 7.31275 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7109,-1.6665,.8278;-.8629,-1.5495,-.1346;-.9598,-.8053,1.2134;1.571,.5377,.4856;-.7898,-.2592,-1.9;2.2517,-1.1253,1.6804;-1.1833,.9719,1.7662;-.338,1.2516,1.3679;-.4525,1.4466,-1.8472;.076,1.6321,-2.6291;-1.8453,1.2629,1.132;.1792,1.4986,-1.1005;-.9572,-1.2285,-1.8812;-.1328,-1.6172,-2.1891;1.1803,1.4357,.3521;1.8814,2.0703,.5265;1.9437,-1.108,.7688;1.0049,-1.4097,.8186; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.4077525136 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 3.411e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7109,-1.6665,.8278;-.8629,-1.5495,-.1346;-.9598,-.8053,1.2134;1.571,.5377,.4856;-.7898,-.2592,-1.9;2.2517,-1.1253,1.6804;-1.1833,.9719,1.7662;-.338,1.2516,1.3679;-.4525,1.4466,-1.8472;.076,1.6321,-2.6291;-1.8453,1.2629,1.132;.1792,1.4986,-1.1005;-.9572,-1.2285,-1.8812;-.1328,-1.6172,-2.1891;1.1803,1.4357,.3521;1.8814,2.0703,.5265;1.9437,-1.108,.7688;1.0049,-1.4097,.8186; 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 1320 GEPOL Volume 708.2168 GEPOL Surface-area 583.2242 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71795693 298.40775251 -756.12570944 -1224.98187301 468.85616357 -0.05963299 -912.59098101 454.87302408 2.00625435 29.999993008748 29.999993008748 59.999986017495 -30.069257655345 -2.678352659284 -32.747610314629 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3431 -530.1030 -530.0792 -530.0764 -529.9821 -529.7432 -30.5326 -30.1705 -30.0483 -30.0121 -29.6934 -29.4094 -16.3290 -15.9560 -15.8157 -15.7860 -15.7188 -15.5510 -13.0549 -12.7879 -12.3697 -12.2139 -12.0518 -11.6186 -10.2456 -10.0111 -9.9616 -9.9556 -9.9008 -9.6755 2.9960 4.5356 4.6916 4.9459 5.5253 6.7580 7.8778 8.1211 8.6611 9.2689 9.5648 9.6991 22.5079 22.9108 23.2689 23.5859 24.1506 24.4324 25.0606 25.4576 26.0059 26.2804 26.7493 27.2226 27.6032 28.0645 28.0929 28.7999 28.8731 30.5532 30.9900 31.3415 31.6665 32.1796 32.3850 33.3623 33.7541 34.1038 34.5243 36.2607 37.6607 39.4383 46.7919 47.5837 48.2057 48.2561 48.3863 48.4402 48.4816 48.5653 48.6355 48.7073 48.7791 48.9054 49.0689 49.2378 49.3714 49.4006 49.5624 50.2225 51.4537 53.2839 53.4881 54.0762 54.2131 55.7568 67.6946 68.1991 68.6905 69.4028 70.0048 70.6849 73.5220 73.7379 74.4234 74.9403 75.1630 75.2248 687.3178 688.9078 692.5616 694.6786 694.7415 696.4736 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947481 0.449234 0.442020 0.468655 0.457423 0.459394 -0.909035 0.457986 -0.912717 0.460422 0.457256 0.465227 -0.916858 0.455657 -0.899616 0.471595 -0.914985 0.455825 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9475 0.5508 0.5580 0.5313 0.5426 0.5406 8.9090 0.5420 8.9127 0.5396 0.5427 0.5348 8.9169 0.5443 8.8996 0.5284 8.9150 0.5442 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9475 0.4492 0.4420 0.4687 0.4574 0.4594 -0.9090 0.4580 -0.9127 0.4604 0.4573 0.4652 -0.9169 0.4557 -0.8996 0.4716 -0.9150 0.4558 1.5912 0.8252 0.8305 0.8058 0.8185 0.7734 1.6270 0.8123 1.6304 0.7728 0.7759 0.8064 1.6205 0.7766 1.6851 0.7634 1.6273 0.8212 1.5912 0.8252 0.8305 0.8058 0.8185 0.7734 1.6270 0.8123 1.6304 0.7728 0.7759 0.8064 1.6205 0.7766 1.6851 0.7634 1.6273 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6748 0.6956 0.1726 0.1518 0.1349 0.6305 0.1722 0.1579 0.6601 0.7744 0.6879 0.7763 0.1224 0.7735 0.6689 0.1335 0.7773 0.7605 0.6488 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006006875 -457.676191946050 1.99410 0.18719 2.18130 1.48568 0.27109 1.75676 -0.58411 -0.05102 -0.63513 2.87188 7.29973 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7116,-1.6671,.8276;-.8619,-1.5498,-.1349;-.9602,-.8058,1.2131;1.5709,.5388,.4838;-.7929,-.259,-1.8996;2.2528,-1.1254,1.6789;-1.1827,.9713,1.7682;-.3393,1.2533,1.3676;-.4499,1.4466,-1.8485;.078,1.6304,-2.6313;-1.8472,1.2615,1.1359;.1834,1.4957,-1.1031;-.9585,-1.2287,-1.8816;-.1331,-1.6156,-2.1887;1.1796,1.4368,.3533;1.8809,2.0712,.5292;1.943,-1.1068,.768;1.0046,-1.4092,.8196; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.3724472676 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 3.413e-02 Time for diagonalization 0.003 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 0.010 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7116,-1.6671,.8276;-.8619,-1.5498,-.1349;-.9602,-.8058,1.2131;1.5709,.5388,.4838;-.7929,-.259,-1.8996;2.2528,-1.1254,1.6789;-1.1827,.9713,1.7682;-.3393,1.2533,1.3676;-.4499,1.4466,-1.8485;.078,1.6304,-2.6313;-1.8472,1.2615,1.1359;.1834,1.4957,-1.1031;-.9585,-1.2287,-1.8816;-.1331,-1.6156,-2.1887;1.1796,1.4368,.3533;1.8809,2.0712,.5292;1.943,-1.1068,.768;1.0046,-1.4092,.8196; 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 1321 GEPOL Volume 708.2873 GEPOL Surface-area 583.3666 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71787449 298.37244727 -756.09032176 -1224.91112106 468.82079930 -0.05964831 -912.58990046 454.87202597 2.00625637 29.999994535503 29.999994535503 59.999989071007 -30.069400850524 -2.678341235087 -32.747742085610 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3377 -530.1025 -530.0766 -530.0647 -529.9842 -529.7406 -30.5305 -30.1705 -30.0471 -30.0080 -29.6932 -29.4089 -16.3262 -15.9546 -15.8130 -15.7841 -15.7166 -15.5507 -13.0524 -12.7867 -12.3683 -12.2133 -12.0524 -11.6191 -10.2442 -10.0106 -9.9596 -9.9512 -9.9008 -9.6761 2.9969 4.5354 4.6927 4.9441 5.5261 6.7578 7.8795 8.1212 8.6598 9.2699 9.5650 9.6968 22.5090 22.9182 23.2705 23.5862 24.1469 24.4331 25.0627 25.4600 26.0095 26.2883 26.7529 27.2204 27.6053 28.0620 28.0895 28.8045 28.8692 30.5570 30.9939 31.3451 31.6659 32.1720 32.3829 33.3587 33.7494 34.1078 34.5190 36.2553 37.6583 39.4450 46.7944 47.5868 48.2063 48.2560 48.3849 48.4402 48.4818 48.5668 48.6384 48.7076 48.7831 48.9048 49.0671 49.2369 49.3741 49.3989 49.5641 50.2232 51.4514 53.2851 53.4884 54.0728 54.2142 55.7630 67.7080 68.1856 68.6893 69.4026 70.0065 70.6842 73.5131 73.7511 74.4157 74.9392 75.1546 75.2105 687.3215 688.9073 692.5687 694.6838 694.7310 696.4730 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947455 0.449228 0.441988 0.468592 0.457355 0.459366 -0.908956 0.457919 -0.912730 0.460392 0.457196 0.465212 -0.916793 0.455696 -0.899469 0.471572 -0.914928 0.455816 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9475 0.5508 0.5580 0.5314 0.5426 0.5406 8.9090 0.5421 8.9127 0.5396 0.5428 0.5348 8.9168 0.5443 8.8995 0.5284 8.9149 0.5442 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9475 0.4492 0.4420 0.4686 0.4574 0.4594 -0.9090 0.4579 -0.9127 0.4604 0.4572 0.4652 -0.9168 0.4557 -0.8995 0.4716 -0.9149 0.4558 1.5912 0.8252 0.8305 0.8058 0.8186 0.7734 1.6271 0.8124 1.6303 0.7728 0.7759 0.8064 1.6206 0.7765 1.6853 0.7634 1.6273 0.8212 1.5912 0.8252 0.8305 0.8058 0.8186 0.7734 1.6271 0.8124 1.6303 0.7728 0.7759 0.8064 1.6206 0.7765 1.6853 0.7634 1.6273 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6748 0.6957 0.1725 0.1518 0.1348 0.6307 0.1721 0.1578 0.6603 0.7744 0.6880 0.7764 0.1224 0.7735 0.6689 0.1335 0.7772 0.7606 0.6489 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006005118 -457.676120839207 1.99460 0.18758 2.18218 1.48301 0.27078 1.75379 -0.58555 -0.05113 -0.63668 2.87107 7.29768 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7113,-1.6671,.8278;-.8621,-1.5488,-.1346;-.9596,-.8061,1.2142;1.5705,.54,.4847;-.792,-.2592,-1.9001;2.2526,-1.126,1.6784;-1.183,.9709,1.7696;-.3391,1.2521,1.3688;-.4483,1.4459,-1.8504;.0813,1.6294,-2.6322;-1.8475,1.2611,1.1368;.1829,1.4969,-1.1033;-.9598,-1.2285,-1.8813;-.1356,-1.6174,-2.1891;1.1788,1.4376,.3531;1.8798,2.0725,.5302;1.9432,-1.1057,.7673;1.0052,-1.4095,.8178; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.3423277590 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 3.412e-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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7113,-1.6671,.8278;-.8621,-1.5488,-.1346;-.9596,-.8061,1.2142;1.5705,.54,.4847;-.792,-.2592,-1.9001;2.2526,-1.126,1.6784;-1.183,.9709,1.7696;-.3391,1.2521,1.3688;-.4483,1.4459,-1.8504;.0813,1.6294,-2.6322;-1.8475,1.2611,1.1368;.1829,1.4969,-1.1033;-.9598,-1.2285,-1.8813;-.1356,-1.6174,-2.1891;1.1788,1.4376,.3531;1.8798,2.0725,.5302;1.9432,-1.1057,.7673;1.0052,-1.4095,.8178; 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 1321 GEPOL Volume 708.3290 GEPOL Surface-area 583.3743 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71788276 298.34232776 -756.06021052 -1224.85362256 468.79341204 -0.05964623 -912.58747590 454.86959314 2.00626177 29.999994830167 29.999994830167 59.999989660334 -30.069081380530 -2.678315680634 -32.747397061164 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3395 -530.1021 -530.0754 -530.0713 -529.9810 -529.7416 -30.5288 -30.1688 -30.0457 -30.0053 -29.6915 -29.4080 -16.3233 -15.9542 -15.8117 -15.7822 -15.7143 -15.5496 -13.0534 -12.7865 -12.3679 -12.2122 -12.0522 -11.6182 -10.2434 -10.0103 -9.9598 -9.9515 -9.8996 -9.6757 2.9961 4.5347 4.6919 4.9412 5.5245 6.7569 7.8774 8.1197 8.6580 9.2685 9.5657 9.6987 22.5097 22.9160 23.2699 23.5870 24.1477 24.4323 25.0624 25.4588 26.0076 26.2876 26.7517 27.2208 27.6035 28.0584 28.0922 28.8031 28.8699 30.5588 30.9919 31.3436 31.6609 32.1658 32.3819 33.3593 33.7477 34.1039 34.5205 36.2577 37.6557 39.4468 46.7947 47.5861 48.2080 48.2561 48.3853 48.4408 48.4820 48.5682 48.6381 48.7083 48.7840 48.9060 49.0683 49.2369 49.3754 49.4003 49.5649 50.2219 51.4537 53.2862 53.4880 54.0717 54.2152 55.7602 67.6953 68.1878 68.6815 69.4008 69.9996 70.6806 73.5051 73.7409 74.4155 74.9423 75.1526 75.2150 687.3184 688.9092 692.5604 694.6857 694.7353 696.4699 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947465 0.449222 0.441935 0.468624 0.457393 0.459375 -0.908981 0.457880 -0.912708 0.460410 0.457237 0.465159 -0.916788 0.455669 -0.899448 0.471589 -0.914874 0.455773 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9475 0.5508 0.5581 0.5314 0.5426 0.5406 8.9090 0.5421 8.9127 0.5396 0.5428 0.5348 8.9168 0.5443 8.8994 0.5284 8.9149 0.5442 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9475 0.4492 0.4419 0.4686 0.4574 0.4594 -0.9090 0.4579 -0.9127 0.4604 0.4572 0.4652 -0.9168 0.4557 -0.8994 0.4716 -0.9149 0.4558 1.5912 0.8252 0.8305 0.8058 0.8185 0.7734 1.6271 0.8124 1.6303 0.7728 0.7759 0.8065 1.6207 0.7766 1.6853 0.7634 1.6274 0.8212 1.5912 0.8252 0.8305 0.8058 0.8185 0.7734 1.6271 0.8124 1.6303 0.7728 0.7759 0.8065 1.6207 0.7766 1.6853 0.7634 1.6274 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6748 0.6958 0.1725 0.1518 0.1348 0.6307 0.1720 0.1578 0.6602 0.7744 0.6880 0.7764 0.1224 0.7735 0.6690 0.1335 0.7772 0.7606 0.6490 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006003813 -457.676129208537 1.99556 0.18776 2.18331 1.48046 0.27099 1.75145 -0.58309 -0.05113 -0.63422 2.86996 7.29486 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7113,-1.6671,.8278;-.8621,-1.5488,-.1346;-.9596,-.8061,1.2142;1.5705,.54,.4847;-.792,-.2592,-1.9001;2.2526,-1.126,1.6784;-1.183,.9709,1.7696;-.3391,1.2521,1.3688;-.4483,1.4459,-1.8504;.0813,1.6294,-2.6322;-1.8475,1.2611,1.1368;.1829,1.4969,-1.1033;-.9598,-1.2285,-1.8813;-.1356,-1.6174,-2.1891;1.1788,1.4376,.3531;1.8798,2.0725,.5302;1.9432,-1.1057,.7673;1.0052,-1.4095,.8178; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.3423277590 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 3.412e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.024 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.7113,-1.6671,.8278;-.8621,-1.5488,-.1346;-.9596,-.8061,1.2142;1.5705,.54,.4847;-.792,-.2592,-1.9001;2.2526,-1.126,1.6784;-1.183,.9709,1.7696;-.3391,1.2521,1.3688;-.4483,1.4459,-1.8504;.0813,1.6294,-2.6322;-1.8475,1.2611,1.1368;.1829,1.4969,-1.1033;-.9598,-1.2285,-1.8813;-.1356,-1.6174,-2.1891;1.1788,1.4376,.3531;1.8798,2.0725,.5302;1.9432,-1.1057,.7673;1.0052,-1.4095,.8178; 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 1321 GEPOL Volume 708.3290 GEPOL Surface-area 583.3743 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71792293 298.34232776 -756.06025069 -1224.85387011 468.79361942 -0.05965010 -912.58805712 454.87013419 2.00626066 29.999994815113 29.999994815113 59.999989630226 -30.069001012113 -2.678312555973 -32.747313568086 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3422 -530.1022 -530.0769 -530.0741 -529.9847 -529.7414 -30.5297 -30.1696 -30.0464 -30.0066 -29.6923 -29.4083 -16.3242 -15.9546 -15.8123 -15.7832 -15.7151 -15.5497 -13.0540 -12.7872 -12.3685 -12.2127 -12.0528 -11.6188 -10.2444 -10.0109 -9.9603 -9.9525 -9.9006 -9.6759 2.9957 4.5343 4.6915 4.9406 5.5241 6.7566 7.8770 8.1192 8.6576 9.2682 9.5653 9.6983 22.5095 22.9155 23.2694 23.5867 24.1472 24.4319 25.0621 25.4582 26.0071 26.2872 26.7512 27.2203 27.6031 28.0580 28.0918 28.8026 28.8695 30.5581 30.9913 31.3429 31.6605 32.1652 32.3812 33.3585 33.7472 34.1031 34.5197 36.2572 37.6553 39.4464 46.7939 47.5855 48.2073 48.2555 48.3845 48.4402 48.4814 48.5679 48.6376 48.7080 48.7833 48.9053 49.0681 49.2364 49.3748 49.3997 49.5646 50.2215 51.4532 53.2858 53.4874 54.0712 54.2146 55.7595 67.6945 68.1871 68.6810 69.4003 69.9991 70.6803 73.5043 73.7403 74.4150 74.9419 75.1520 75.2145 687.3167 688.9076 692.5583 694.6840 694.7340 696.4690 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.947456 0.449207 0.441927 0.468639 0.457399 0.459376 -0.908996 0.457868 -0.912714 0.460398 0.457249 0.465179 -0.916804 0.455690 -0.899456 0.471593 -0.914873 0.455774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9475 0.5508 0.5581 0.5314 0.5426 0.5406 8.9090 0.5421 8.9127 0.5396 0.5428 0.5348 8.9168 0.5443 8.8995 0.5284 8.9149 0.5442 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9475 0.4492 0.4419 0.4686 0.4574 0.4594 -0.9090 0.4579 -0.9127 0.4604 0.4572 0.4652 -0.9168 0.4557 -0.8995 0.4716 -0.9149 0.4558 1.5912 0.8252 0.8305 0.8057 0.8185 0.7734 1.6270 0.8124 1.6303 0.7728 0.7758 0.8064 1.6206 0.7765 1.6853 0.7634 1.6274 0.8212 1.5912 0.8252 0.8305 0.8057 0.8185 0.7734 1.6270 0.8124 1.6303 0.7728 0.7758 0.8064 1.6206 0.7765 1.6853 0.7634 1.6274 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6748 0.6958 0.1724 0.1518 0.1348 0.6307 0.1720 0.1578 0.6602 0.7744 0.6880 0.7764 0.1224 0.7735 0.6690 0.1335 0.7772 0.7606 0.6491 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 7 14 8 9 8 11 11 14 12 13 14 15 16 17 -0.006003813 -457.676169379027 1.99556 0.18777 2.18333 1.48046 0.27102 1.75149 -0.58309 -0.05116 -0.63425 2.87000 7.29496