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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6768,-.2506,.5228;-1.4778,-.8276,.6938;-.6839,.1217,-.4515;3.882,.1712,2.3674;-.8418,1.5887,-1.9415;-1.4831,3.5342,-3.0135;1.4211,-1.5204,.9335;2.2453,-1.0353,1.1725;-2.6875,-1.8066,1.0333;-3.3108,-1.5682,1.7244;1.3851,-2.3149,1.4715;-3.196,-2.2305,.3376;-.7355,.618,-1.7982;-.0432,.3217,-2.3945;3.6601,-.2084,1.515;4.4911,-.4542,1.1018;-.9452,3.2227,-2.2815;-.9797,3.9057,-1.6075;.1972,-.7754,.7255; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.8861374264 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.290e-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 0.064 sec Total time needed 0.068 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6768,-.2506,.5228;-1.4778,-.8276,.6938;-.6839,.1217,-.4515;3.882,.1712,2.3674;-.8418,1.5887,-1.9415;-1.4831,3.5342,-3.0135;1.4211,-1.5204,.9335;2.2453,-1.0353,1.1725;-2.6875,-1.8066,1.0333;-3.3108,-1.5682,1.7244;1.3851,-2.3149,1.4715;-3.196,-2.2305,.3376;-.7355,.618,-1.7982;-.0432,.3217,-2.3945;3.6601,-.2084,1.515;4.4911,-.4542,1.1018;-.9452,3.2227,-2.2815;-.9797,3.9057,-1.6075;.1972,-.7754,.7255; -458.05300820 270.88613743 -728.93914563 -1160.99952191 432.06037628 -913.37365659 455.32064839 2.00600096 29.999997220255 29.999997220255 59.999994440510 -30.116805492851 -2.678078835816 -32.794884328667 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0604 -534.7537 -534.2219 -534.1918 -534.1667 -534.1484 -35.6067 -34.7043 -34.4047 -34.3156 -33.9792 -33.8481 -21.2284 -21.1725 -20.5785 -20.2190 -20.1668 -20.0795 -20.0498 -17.6079 -16.6817 -16.5518 -15.9431 -15.3789 -15.1130 -14.5507 -14.1554 -14.0425 -13.9790 -13.9386 -0.6201 -0.2339 -0.2089 0.7038 1.0051 1.9024 2.2585 2.2821 3.1271 4.8782 5.2291 6.5922 7.2277 17.4331 17.7369 18.5103 19.3004 19.5158 19.5962 20.2139 20.8584 21.6899 21.7488 22.0665 22.3507 22.6823 22.9274 23.2533 23.4052 24.0915 24.2235 24.8669 27.3450 27.8310 27.9784 28.2139 28.5196 28.7730 28.9305 29.5803 30.1854 30.7603 33.1461 34.4487 42.5077 43.1377 43.2258 44.2150 44.2658 44.4093 44.5800 44.6493 44.6591 44.7537 44.8124 44.8385 44.8940 45.0087 45.0425 45.4607 45.7924 46.2989 46.8993 48.3682 48.7170 49.7405 49.8015 61.3621 61.7957 61.8027 65.0862 65.4084 68.3280 68.8589 68.8891 69.9782 71.9605 72.1528 75.0112 76.4558 682.6348 684.1648 685.1520 689.4511 691.0774 694.3355 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896230 0.501139 0.511121 0.454833 0.488045 0.455815 -0.883236 0.487673 -0.829691 0.463628 0.452855 0.462743 -0.880747 0.453394 -0.831659 0.455565 -0.830394 0.454303 0.510846 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8962 0.4989 0.4889 0.5452 0.5120 0.5442 8.8832 0.5123 8.8297 0.5364 0.5471 0.5373 8.8807 0.5466 8.8317 0.5444 8.8304 0.5457 0.4892 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 1.0000 -0.8962 0.5011 0.5111 0.4548 0.4880 0.4558 -0.8832 0.4877 -0.8297 0.4636 0.4529 0.4627 -0.8807 0.4534 -0.8317 0.4556 -0.8304 0.4543 0.5108 1.6843 0.7761 0.7614 0.7758 0.7860 0.7749 1.6753 0.7856 1.7275 0.7684 0.7788 0.7692 1.6807 0.7778 1.7103 0.7751 1.7133 0.7764 0.7627 1.6843 0.7761 0.7614 0.7758 0.7860 0.7749 1.6753 0.7856 1.7275 0.7684 0.7788 0.7692 1.6807 0.7778 1.7103 0.7751 1.7133 0.7764 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5912 0.5158 0.5226 0.1806 0.2420 0.7750 0.6308 0.1526 0.7742 0.6327 0.7760 0.2361 0.1499 0.7673 0.7681 0.7759 0.7745 0.7754 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004565235 -458.019007855045 0.08729 -0.26031 -0.17302 0.26298 -0.11089 0.15209 0.28761 0.10673 0.39434 0.45670 1.16084 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6759,-.252,.5226;-1.4781,-.8274,.6938;-.6836,.1224,-.4509;3.8826,.1715,2.3703;-.846,1.5872,-1.9446;-1.4886,3.5359,-3.0092;1.4229,-1.5205,.9326;2.2468,-1.0352,1.1732;-2.6896,-1.805,1.0325;-3.3124,-1.5669,1.7242;1.3872,-2.3156,1.4691;-3.1983,-2.2314,.3378;-.7358,.6171,-1.7977;-.0438,.3207,-2.3942;3.6609,-.2077,1.5168;4.4913,-.452,1.1024;-.9454,3.2223,-2.2827;-.9714,3.9056,-1.6095;.1977,-.7775,.7245; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.8582537614 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.289e-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 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6759,-.252,.5226;-1.4781,-.8274,.6938;-.6836,.1224,-.4509;3.8826,.1715,2.3703;-.846,1.5872,-1.9446;-1.4886,3.5359,-3.0092;1.4229,-1.5205,.9326;2.2468,-1.0352,1.1732;-2.6896,-1.805,1.0325;-3.3124,-1.5669,1.7242;1.3872,-2.3156,1.4691;-3.1983,-2.2314,.3378;-.7358,.6171,-1.7977;-.0438,.3207,-2.3942;3.6609,-.2077,1.5168;4.4913,-.452,1.1024;-.9454,3.2223,-2.2827;-.9714,3.9056,-1.6095;.1977,-.7775,.7245; -458.05301072 270.85825376 -728.91126448 -1160.94633109 432.03506661 -913.37318529 455.32017457 2.00600201 29.999997248892 29.999997248892 59.999994497783 -30.116793945765 -2.678073242453 -32.794867188218 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0580 -534.7541 -534.2228 -534.1889 -534.1672 -534.1452 -35.6039 -34.6982 -34.4042 -34.3167 -33.9798 -33.8476 -21.2279 -21.1750 -20.5723 -20.2165 -20.1666 -20.0794 -20.0534 -17.6062 -16.6823 -16.5494 -15.9404 -15.3781 -15.1102 -14.5475 -14.1534 -14.0408 -13.9782 -13.9416 -0.6203 -0.2348 -0.2063 0.7059 1.0079 1.8999 2.2570 2.2877 3.1290 4.8762 5.2255 6.5943 7.2325 17.4345 17.7359 18.5146 19.2940 19.5192 19.5985 20.2143 20.8569 21.6887 21.7480 22.0657 22.3491 22.6839 22.9314 23.2547 23.4037 24.0906 24.2224 24.8599 27.3586 27.8347 27.9795 28.2189 28.5195 28.7742 28.9315 29.5800 30.1787 30.7685 33.1441 34.4414 42.5073 43.1404 43.2289 44.2207 44.2761 44.4083 44.5832 44.6519 44.6613 44.7552 44.8107 44.8389 44.8955 45.0135 45.0392 45.4591 45.7926 46.3024 46.9085 48.3666 48.7166 49.7371 49.8020 61.3518 61.7895 61.8210 65.0828 65.4266 68.3120 68.8484 68.9147 69.9831 71.9522 72.1359 75.0124 76.4714 682.6346 684.1668 685.1479 689.4444 691.0741 694.3344 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896341 0.501245 0.511277 0.454875 0.488101 0.455725 -0.883272 0.487668 -0.829835 0.463618 0.452797 0.462783 -0.880909 0.453481 -0.831704 0.455615 -0.830320 0.454273 0.510924 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8963 0.4988 0.4887 0.5451 0.5119 0.5443 8.8833 0.5123 8.8298 0.5364 0.5472 0.5372 8.8809 0.5465 8.8317 0.5444 8.8303 0.5457 0.4891 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 1.0000 -0.8963 0.5012 0.5113 0.4549 0.4881 0.4557 -0.8833 0.4877 -0.8298 0.4636 0.4528 0.4628 -0.8809 0.4535 -0.8317 0.4556 -0.8303 0.4543 0.5109 1.6842 0.7760 0.7613 0.7758 0.7859 0.7750 1.6752 0.7856 1.7272 0.7684 0.7788 0.7692 1.6805 0.7777 1.7102 0.7751 1.7134 0.7764 0.7626 1.6842 0.7760 0.7613 0.7758 0.7859 0.7750 1.6752 0.7856 1.7272 0.7684 0.7788 0.7692 1.6805 0.7777 1.7102 0.7751 1.7134 0.7764 0.7626 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5912 0.5157 0.5225 0.1805 0.2419 0.7750 0.6308 0.1526 0.7743 0.6326 0.7760 0.2361 0.1499 0.7673 0.7680 0.7758 0.7744 0.7755 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004563850 -458.019016803762 0.08486 -0.25943 -0.17457 0.26384 -0.11059 0.15325 0.28960 0.10617 0.39577 0.45890 1.16644 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6751,-.2548,.5209;-1.4776,-.8293,.6929;-.6833,.1192,-.4528;3.8832,.1717,2.3741;-.844,1.588,-1.9424;-1.4978,3.5379,-3.0047;1.4255,-1.5204,.9318;2.2489,-1.0348,1.1742;-2.6926,-1.8033,1.0321;-3.3148,-1.5641,1.7241;1.3905,-2.317,1.4659;-3.2019,-2.2315,.3387;-.7383,.6171,-1.7977;-.0478,.3189,-2.3951;3.6616,-.2065,1.5199;4.4918,-.4486,1.1039;-.9468,3.2218,-2.2852;-.9601,3.9061,-1.6128;.1991,-.7787,.7235; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.8110403581 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.288e-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 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6751,-.2548,.5209;-1.4776,-.8293,.6929;-.6833,.1192,-.4528;3.8832,.1717,2.3741;-.844,1.588,-1.9424;-1.4978,3.5379,-3.0047;1.4255,-1.5204,.9318;2.2489,-1.0348,1.1742;-2.6926,-1.8033,1.0321;-3.3148,-1.5641,1.7241;1.3905,-2.317,1.4659;-3.2019,-2.2315,.3387;-.7383,.6171,-1.7977;-.0478,.3189,-2.3951;3.6616,-.2065,1.5199;4.4918,-.4486,1.1039;-.9468,3.2218,-2.2852;-.9601,3.9061,-1.6128;.1991,-.7787,.7235; -458.05301639 270.81104036 -728.86405675 -1160.85328830 431.98923155 -913.37300643 455.31999003 2.00600243 29.999997512547 29.999997512547 59.999995025094 -30.116795405877 -2.678072275813 -32.794867681690 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0571 -534.7504 -534.2228 -534.1894 -534.1691 -534.1442 -35.6034 -34.6935 -34.4043 -34.3167 -33.9801 -33.8478 -21.2279 -21.1783 -20.5672 -20.2157 -20.1676 -20.0811 -20.0522 -17.6035 -16.6834 -16.5478 -15.9385 -15.3773 -15.1111 -14.5434 -14.1550 -14.0402 -13.9784 -13.9414 -0.6191 -0.2350 -0.2052 0.7061 1.0081 1.9010 2.2562 2.2891 3.1291 4.8765 5.2256 6.5967 7.2360 17.4401 17.7443 18.5132 19.2871 19.5190 19.5977 20.2118 20.8511 21.6961 21.7447 22.0652 22.3501 22.6861 22.9337 23.2551 23.4034 24.0905 24.2217 24.8548 27.3569 27.8342 27.9810 28.2237 28.5255 28.7726 28.9331 29.5756 30.1789 30.7613 33.1517 34.4472 42.5061 43.1399 43.2338 44.2260 44.2873 44.4123 44.5782 44.6515 44.6628 44.7544 44.8120 44.8395 44.8943 45.0169 45.0375 45.4603 45.7915 46.3016 46.9150 48.3675 48.7117 49.7372 49.8007 61.3500 61.7875 61.8237 65.0864 65.4338 68.3084 68.8446 68.9163 69.9898 71.9513 72.1377 75.0179 76.4713 682.6349 684.1658 685.1456 689.4441 691.0759 694.3358 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896424 0.501357 0.511242 0.454924 0.488195 0.455860 -0.883372 0.487663 -0.829925 0.463601 0.452779 0.462769 -0.880749 0.453439 -0.831745 0.455643 -0.830426 0.454193 0.510975 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8964 0.4986 0.4888 0.5451 0.5118 0.5441 8.8834 0.5123 8.8299 0.5364 0.5472 0.5372 8.8807 0.5466 8.8317 0.5444 8.8304 0.5458 0.4890 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 1.0000 -0.8964 0.5014 0.5112 0.4549 0.4882 0.4559 -0.8834 0.4877 -0.8299 0.4636 0.4528 0.4628 -0.8807 0.4534 -0.8317 0.4556 -0.8304 0.4542 0.5110 1.6840 0.7759 0.7613 0.7758 0.7858 0.7749 1.6751 0.7856 1.7270 0.7684 0.7788 0.7692 1.6808 0.7777 1.7102 0.7750 1.7133 0.7764 0.7626 1.6840 0.7759 0.7613 0.7758 0.7858 0.7749 1.6751 0.7856 1.7270 0.7684 0.7788 0.7692 1.6808 0.7777 1.7102 0.7750 1.7133 0.7764 0.7626 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5913 0.5155 0.5226 0.1803 0.2421 0.7749 0.6308 0.1525 0.7742 0.6326 0.7760 0.2360 0.1500 0.7673 0.7680 0.7759 0.7743 0.7755 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004562095 -458.019024891792 0.09230 -0.25986 -0.16756 0.26457 -0.11027 0.15430 0.29591 0.10460 0.40051 0.46076 1.17115 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6741,-.2594,.5194;-1.4766,-.8336,.691;-.684,.1179,-.4532;3.8837,.1711,2.3803;-.8472,1.5869,-1.9437;-1.5116,3.5396,-2.9967;1.4301,-1.5202,.9293;2.2516,-1.033,1.1749;-2.697,-1.8012,1.0319;-3.3185,-1.559,1.7235;1.3969,-2.3194,1.4599;-3.2075,-2.2301,.3402;-.7411,.6164,-1.7973;-.053,.3168,-2.3969;3.6624,-.2041,1.5252;4.4928,-.4426,1.1071;-.9469,3.2206,-2.2883;-.9406,3.9065,-1.6166;.2012,-.7815,.7212; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.7378710423 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.289e-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 0.009 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6741,-.2594,.5194;-1.4766,-.8336,.691;-.684,.1179,-.4532;3.8837,.1711,2.3803;-.8472,1.5869,-1.9437;-1.5116,3.5396,-2.9967;1.4301,-1.5202,.9293;2.2516,-1.033,1.1749;-2.697,-1.8012,1.0319;-3.3185,-1.559,1.7235;1.3969,-2.3194,1.4599;-3.2075,-2.2301,.3402;-.7411,.6164,-1.7973;-.053,.3168,-2.3969;3.6624,-.2041,1.5252;4.4928,-.4426,1.1071;-.9469,3.2206,-2.2883;-.9406,3.9065,-1.6166;.2012,-.7815,.7212; -458.05302585 270.73787104 -728.79089690 -1160.70941085 431.91851395 -913.37039192 455.31736606 2.00600825 29.999997740965 29.999997740965 59.999995481929 -30.116553411724 -2.678046609008 -32.794600020732 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0593 -534.7452 -534.2224 -534.1877 -534.1709 -534.1396 -35.6023 -34.6914 -34.4019 -34.3134 -33.9768 -33.8455 -21.2288 -21.1835 -20.5647 -20.2131 -20.1691 -20.0826 -20.0438 -17.6000 -16.6820 -16.5457 -15.9366 -15.3752 -15.1098 -14.5392 -14.1540 -14.0370 -13.9781 -13.9414 -0.6158 -0.2333 -0.2079 0.7049 1.0068 1.9064 2.2582 2.2822 3.1283 4.8774 5.2267 6.5998 7.2374 17.4465 17.7515 18.5158 19.2739 19.5217 19.5993 20.2058 20.8477 21.7022 21.7433 22.0561 22.3568 22.6907 22.9285 23.2589 23.3952 24.0864 24.2238 24.8435 27.3640 27.8386 27.9846 28.2277 28.5257 28.7721 28.9437 29.5761 30.1712 30.7567 33.1601 34.4386 42.5053 43.1398 43.2396 44.2304 44.2970 44.4105 44.5785 44.6510 44.6665 44.7554 44.8160 44.8424 44.8949 45.0189 45.0412 45.4612 45.7937 46.2997 46.9243 48.3665 48.7132 49.7370 49.8007 61.3593 61.7926 61.8036 65.0810 65.4274 68.3204 68.8508 68.8860 70.0020 71.9587 72.1405 75.0135 76.4635 682.6344 684.1639 685.1447 689.4430 691.0759 694.3300 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896695 0.501514 0.511404 0.454982 0.488225 0.455846 -0.883383 0.487668 -0.829973 0.463571 0.452717 0.462709 -0.880861 0.453546 -0.831828 0.455649 -0.830301 0.454101 0.511108 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8967 0.4985 0.4886 0.5450 0.5118 0.5442 8.8834 0.5123 8.8300 0.5364 0.5473 0.5373 8.8809 0.5465 8.8318 0.5444 8.8303 0.5459 0.4889 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 1.0000 -0.8967 0.5015 0.5114 0.4550 0.4882 0.4558 -0.8834 0.4877 -0.8300 0.4636 0.4527 0.4627 -0.8809 0.4535 -0.8318 0.4556 -0.8303 0.4541 0.5111 1.6836 0.7758 0.7611 0.7758 0.7858 0.7749 1.6751 0.7856 1.7269 0.7684 0.7789 0.7692 1.6807 0.7776 1.7101 0.7750 1.7134 0.7765 0.7626 1.6836 0.7758 0.7611 0.7758 0.7858 0.7749 1.6751 0.7856 1.7269 0.7684 0.7789 0.7692 1.6807 0.7776 1.7101 0.7750 1.7134 0.7765 0.7626 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5913 0.5152 0.5225 0.1801 0.2421 0.7748 0.6307 0.1526 0.7742 0.6326 0.7761 0.2360 0.1500 0.7673 0.7681 0.7758 0.7743 0.7756 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004559504 -458.019036952921 0.09468 -0.25975 -0.16508 0.26942 -0.11033 0.15909 0.30019 0.10300 0.40319 0.46381 1.17891 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6651,-.2946,.5067;-1.472,-.8584,.6841;-.6875,.0985,-.4617;3.8862,.1653,2.4325;-.8694,1.5797,-1.9487;-1.625,3.5488,-2.9277;1.4658,-1.5187,.9089;2.2716,-1.018,1.1798;-2.73,-1.7848,1.0301;-3.3454,-1.5178,1.7177;1.4503,-2.34,1.4098;-3.2495,-2.2178,.35;-.7649,.6108,-1.7955;-.1011,.2991,-2.4171;3.6679,-.1829,1.5675;4.5004,-.3915,1.1343;-.9465,3.2113,-2.3129;-.7794,3.9118,-1.6507;.2142,-.809,.7039; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.0174558966 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.296e-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 0.013 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6651,-.2946,.5067;-1.472,-.8584,.6841;-.6875,.0985,-.4617;3.8862,.1653,2.4325;-.8694,1.5797,-1.9487;-1.625,3.5488,-2.9277;1.4658,-1.5187,.9089;2.2716,-1.018,1.1798;-2.73,-1.7848,1.0301;-3.3454,-1.5178,1.7177;1.4503,-2.34,1.4098;-3.2495,-2.2178,.35;-.7649,.6108,-1.7955;-.1011,.2991,-2.4171;3.6679,-.1829,1.5675;4.5004,-.3915,1.1343;-.9465,3.2113,-2.3129;-.7794,3.9118,-1.6507;.2142,-.809,.7039; -458.05249111 270.01745590 -728.06994700 -1159.33460540 431.26465839 -913.30032556 455.24783446 2.00616072 29.999996556319 29.999996556319 59.999993112638 -30.107706330215 -2.677256524244 -32.784962854458 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0577 -534.7100 -534.2448 -534.2119 -534.1791 -534.1226 -35.5862 -34.6710 -34.3679 -34.2288 -33.8959 -33.7741 -21.2409 -21.2011 -20.5418 -20.1923 -20.1581 -20.0755 -19.8761 -17.5633 -16.6386 -16.5196 -15.8981 -15.3425 -15.0941 -14.5082 -14.1456 -14.0114 -13.9657 -13.9083 -0.6108 -0.3096 -0.2223 0.6764 0.9825 1.9371 2.1023 2.2673 3.1153 4.8717 5.2198 6.6143 7.2487 17.4959 17.8140 18.5344 19.1759 19.5538 19.6235 20.1556 20.8045 21.6879 21.7588 21.8596 22.3915 22.7065 22.7479 23.2917 23.2993 24.0270 24.2346 24.7450 27.3819 27.8506 28.0030 28.2477 28.4665 28.7592 29.0175 29.5517 30.1086 30.7134 33.2008 34.4084 42.4818 43.1520 43.2844 44.2607 44.3611 44.3955 44.5812 44.6615 44.6934 44.7698 44.8609 44.8904 44.9192 45.0374 45.1505 45.4820 45.8333 46.2966 47.0118 48.3563 48.7236 49.7532 49.8074 61.2540 61.4066 61.8072 65.0211 65.3506 68.0898 68.3864 68.8653 70.0660 71.9608 72.1385 74.9342 76.4159 682.5805 684.0788 685.1110 689.4109 691.0587 694.2989 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897975 0.502355 0.512496 0.455219 0.488009 0.456042 -0.883805 0.487818 -0.830251 0.463154 0.452377 0.462377 -0.881696 0.454146 -0.832088 0.455513 -0.829336 0.453743 0.511903 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8980 0.4976 0.4875 0.5448 0.5120 0.5440 8.8838 0.5122 8.8303 0.5368 0.5476 0.5376 8.8817 0.5459 8.8321 0.5445 8.8293 0.5463 0.4881 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 1.0000 -0.8980 0.5024 0.5125 0.4552 0.4880 0.4560 -0.8838 0.4878 -0.8303 0.4632 0.4524 0.4624 -0.8817 0.4541 -0.8321 0.4555 -0.8293 0.4537 0.5119 1.6816 0.7753 0.7596 0.7756 0.7867 0.7752 1.6745 0.7853 1.7260 0.7688 0.7792 0.7695 1.6794 0.7772 1.7096 0.7752 1.7135 0.7773 0.7623 1.6816 0.7753 0.7596 0.7756 0.7867 0.7752 1.6745 0.7853 1.7260 0.7688 0.7792 0.7695 1.6794 0.7772 1.7096 0.7752 1.7135 0.7773 0.7623 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5918 0.5134 0.5223 0.1787 0.2423 0.7745 0.6297 0.1543 0.7732 0.6326 0.7763 0.2353 0.1496 0.7677 0.7684 0.7753 0.7744 0.7751 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004538195 -458.018419480495 0.11103 -0.25887 -0.14783 0.29861 -0.11032 0.18829 0.34012 0.09024 0.43036 0.49246 1.25174 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6706,-.2729,.5146;-1.475,-.8427,.6891;-.6854,.1101,-.4566;3.8844,.1683,2.4006;-.8561,1.5842,-1.9454;-1.5519,3.5419,-2.971;1.4439,-1.5197,.921;2.259,-1.027,1.1763;-2.7093,-1.7951,1.0316;-3.3285,-1.5426,1.7213;1.418,-2.3276,1.4401;-3.2234,-2.2246,.344;-.7504,.6143,-1.7967;-.0725,.3101,-2.4056;3.6643,-.1956,1.5414;4.4958,-.4225,1.1179;-.9456,3.2173,-2.2968;-.8821,3.9084,-1.6291;.2059,-.7926,.7144; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.5140690827 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.291e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6706,-.2729,.5146;-1.475,-.8427,.6891;-.6854,.1101,-.4566;3.8844,.1683,2.4006;-.8561,1.5842,-1.9454;-1.5519,3.5419,-2.971;1.4439,-1.5197,.921;2.259,-1.027,1.1763;-2.7093,-1.7951,1.0316;-3.3285,-1.5426,1.7213;1.418,-2.3276,1.4401;-3.2234,-2.2246,.344;-.7504,.6143,-1.7967;-.0725,.3101,-2.4056;3.6643,-.1956,1.5414;4.4958,-.4225,1.1179;-.9456,3.2173,-2.2968;-.8821,3.9084,-1.6291;.2059,-.7926,.7144; -458.05302840 270.51406908 -728.56709748 -1160.27558485 431.70848737 -913.36034968 455.30732128 2.00603045 29.999997315426 29.999997315426 59.999994630853 -30.115345556299 -2.677922023830 -32.793267580129 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0573 -534.7324 -534.2163 -534.2072 -534.1719 -534.1351 -35.5966 -34.6871 -34.3930 -34.2995 -33.9636 -33.8367 -21.2312 -21.1939 -20.5592 -20.2067 -20.1694 -20.0804 -20.0189 -17.5891 -16.6753 -16.5398 -15.9275 -15.3692 -15.1068 -14.5294 -14.1508 -14.0299 -13.9743 -13.9427 -0.6090 -0.2332 -0.2190 0.7003 1.0014 1.9186 2.2505 2.2639 3.1244 4.8770 5.2258 6.6076 7.2425 17.4668 17.7739 18.5204 19.2368 19.5301 19.6047 20.1887 20.8340 21.7172 21.7421 22.0207 22.3709 22.7052 22.8972 23.2706 23.3695 24.0727 24.2266 24.8094 27.3811 27.8480 27.9931 28.2338 28.5033 28.7690 28.9734 29.5689 30.1496 30.7399 33.1786 34.4355 42.5009 43.1448 43.2558 44.2396 44.3172 44.4027 44.5784 44.6537 44.6755 44.7606 44.8264 44.8498 44.8958 45.0234 45.0541 45.4642 45.8002 46.2973 46.9578 48.3610 48.7157 49.7389 49.8043 61.3810 61.7082 61.8048 65.0605 65.4020 68.3518 68.7491 68.8656 70.0343 71.9678 72.1439 74.9902 76.4500 682.6263 684.1464 685.1389 689.4330 691.0689 694.3202 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897176 0.501805 0.511841 0.455025 0.488251 0.455980 -0.883581 0.487749 -0.830025 0.463410 0.452612 0.462591 -0.881159 0.453795 -0.831868 0.455557 -0.830390 0.454156 0.511427 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8972 0.4982 0.4882 0.5450 0.5117 0.5440 8.8836 0.5123 8.8300 0.5366 0.5474 0.5374 8.8812 0.5462 8.8319 0.5444 8.8304 0.5458 0.4886 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 1.0000 -0.8972 0.5018 0.5118 0.4550 0.4883 0.4560 -0.8836 0.4877 -0.8300 0.4634 0.4526 0.4626 -0.8812 0.4538 -0.8319 0.4556 -0.8304 0.4542 0.5114 1.6829 0.7756 0.7605 0.7757 0.7860 0.7749 1.6748 0.7855 1.7267 0.7685 0.7790 0.7693 1.6802 0.7774 1.7100 0.7751 1.7132 0.7765 0.7624 1.6829 0.7756 0.7605 0.7757 0.7860 0.7749 1.6748 0.7855 1.7267 0.7685 0.7790 0.7693 1.6802 0.7774 1.7100 0.7751 1.7132 0.7765 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5914 0.5146 0.5224 0.1797 0.2421 0.7748 0.6305 0.1529 0.7740 0.6326 0.7762 0.2357 0.1498 0.7675 0.7682 0.7756 0.7744 0.7754 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004551854 -458.019038073852 0.09777 -0.25982 -0.16204 0.27917 -0.11017 0.16901 0.31330 0.09888 0.41218 0.47404 1.20491 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.671,-.272,.5149;-1.4738,-.8447,.6877;-.686,.112,-.4557;3.8831,.1675,2.4003;-.8547,1.5843,-1.9447;-1.5478,3.5409,-2.9718;1.4426,-1.5201,.9209;2.2586,-1.0285,1.1754;-2.7078,-1.796,1.0326;-3.327,-1.5425,1.7219;1.416,-2.3274,1.4404;-3.2223,-2.2241,.3442;-.7504,.614,-1.7969;-.0727,.3096,-2.4058;3.6634,-.1948,1.5401;4.4951,-.4226,1.1179;-.9455,3.2176,-2.2954;-.8862,3.9086,-1.6293;.2067,-.79,.7143; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.5506381807 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.291e-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 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.671,-.272,.5149;-1.4738,-.8447,.6877;-.686,.112,-.4557;3.8831,.1675,2.4003;-.8547,1.5843,-1.9447;-1.5478,3.5409,-2.9718;1.4426,-1.5201,.9209;2.2586,-1.0285,1.1754;-2.7078,-1.796,1.0326;-3.327,-1.5425,1.7219;1.416,-2.3274,1.4404;-3.2223,-2.2241,.3442;-.7504,.614,-1.7969;-.0727,.3096,-2.4058;3.6634,-.1948,1.5401;4.4951,-.4226,1.1179;-.9455,3.2176,-2.2954;-.8862,3.9086,-1.6293;.2067,-.79,.7143; -458.05303449 270.55063818 -728.60367267 -1160.34317523 431.73950256 -913.36597429 455.31293980 2.00601805 29.999997515367 29.999997515367 59.999995030735 -30.116053233463 -2.677976831943 -32.794030065406 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0578 -534.7337 -534.2172 -534.2018 -534.1745 -534.1368 -35.5979 -34.6868 -34.3974 -34.3073 -33.9711 -33.8418 -21.2314 -21.1939 -20.5589 -20.2082 -20.1716 -20.0792 -20.0346 -17.5914 -16.6785 -16.5403 -15.9321 -15.3731 -15.1080 -14.5302 -14.1527 -14.0328 -13.9751 -13.9457 -0.6094 -0.2308 -0.2143 0.7021 1.0027 1.9167 2.2626 2.2658 3.1255 4.8761 5.2249 6.6052 7.2401 17.4644 17.7741 18.5183 19.2406 19.5286 19.6041 20.1877 20.8366 21.7202 21.7440 22.0325 22.3688 22.7039 22.9133 23.2689 23.3793 24.0790 24.2281 24.8112 27.3829 27.8495 27.9946 28.2332 28.5028 28.7722 28.9608 29.5756 30.1532 30.7398 33.1821 34.4265 42.5015 43.1425 43.2549 44.2390 44.3133 44.4032 44.5781 44.6498 44.6731 44.7597 44.8196 44.8479 44.8946 45.0192 45.0462 45.4605 45.7970 46.2954 46.9511 48.3663 48.7174 49.7360 49.8026 61.3762 61.7552 61.8020 65.0634 65.4114 68.3446 68.8157 68.8633 70.0334 71.9568 72.1349 74.9993 76.4460 682.6301 684.1527 685.1414 689.4341 691.0661 694.3197 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897161 0.501760 0.511794 0.454963 0.488273 0.455960 -0.883552 0.487659 -0.829917 0.463458 0.452661 0.462552 -0.881167 0.453809 -0.831757 0.455516 -0.830473 0.454189 0.511433 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8972 0.4982 0.4882 0.5450 0.5117 0.5440 8.8836 0.5123 8.8299 0.5365 0.5473 0.5374 8.8812 0.5462 8.8318 0.5445 8.8305 0.5458 0.4886 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 1.0000 -0.8972 0.5018 0.5118 0.4550 0.4883 0.4560 -0.8836 0.4877 -0.8299 0.4635 0.4527 0.4626 -0.8812 0.4538 -0.8318 0.4555 -0.8305 0.4542 0.5114 1.6829 0.7756 0.7606 0.7758 0.7859 0.7748 1.6748 0.7856 1.7268 0.7685 0.7790 0.7693 1.6803 0.7774 1.7101 0.7752 1.7132 0.7765 0.7624 1.6829 0.7756 0.7606 0.7758 0.7859 0.7748 1.6748 0.7856 1.7268 0.7685 0.7790 0.7693 1.6803 0.7774 1.7101 0.7752 1.7132 0.7765 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5913 0.5147 0.5224 0.1798 0.2421 0.7748 0.6306 0.1527 0.7741 0.6327 0.7761 0.2357 0.1498 0.7674 0.7682 0.7756 0.7745 0.7754 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004552936 -458.019053801106 0.09991 -0.26050 -0.16058 0.27843 -0.11058 0.16784 0.31043 0.09964 0.41007 0.47129 1.19792 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6707,-.2702,.515;-1.4745,-.8411,.6905;-.6852,.1101,-.4567;3.8806,.166,2.4004;-.8538,1.5842,-1.9436;-1.541,3.5393,-2.9729;1.4412,-1.5209,.92;2.257,-1.0287,1.1737;-2.7046,-1.7967,1.0336;-3.324,-1.5433,1.7227;1.4148,-2.327,1.4408;-3.2193,-2.2227,.3436;-.7508,.6134,-1.7977;-.0741,.3093,-2.4078;3.6619,-.1937,1.5385;4.4942,-.4222,1.1182;-.9445,3.218,-2.2928;-.8922,3.909,-1.6289;.2053,-.7911,.7143; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.6152406058 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.289e-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 0.007 sec Total time needed 0.010 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6707,-.2702,.515;-1.4745,-.8411,.6905;-.6852,.1101,-.4567;3.8806,.166,2.4004;-.8538,1.5842,-1.9436;-1.541,3.5393,-2.9729;1.4412,-1.5209,.92;2.257,-1.0287,1.1737;-2.7046,-1.7967,1.0336;-3.324,-1.5433,1.7227;1.4148,-2.327,1.4408;-3.2193,-2.2227,.3436;-.7508,.6134,-1.7977;-.0741,.3093,-2.4078;3.6619,-.1937,1.5385;4.4942,-.4222,1.1182;-.9445,3.218,-2.2928;-.8922,3.909,-1.6289;.2053,-.7911,.7143; -458.05303506 270.61524061 -728.66827567 -1160.46567683 431.79740115 -913.37359990 455.32056484 2.00600120 29.999997572653 29.999997572653 59.999995145305 -30.116980588246 -2.678050957005 -32.795031545251 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0582 -534.7403 -534.2171 -534.1968 -534.1725 -534.1387 -35.6004 -34.6911 -34.4027 -34.3161 -33.9787 -33.8464 -21.2319 -21.1926 -20.5631 -20.2094 -20.1718 -20.0766 -20.0529 -17.5945 -16.6826 -16.5436 -15.9348 -15.3771 -15.1117 -14.5359 -14.1530 -14.0355 -13.9749 -13.9484 -0.6112 -0.2306 -0.2052 0.7063 1.0060 1.9112 2.2618 2.2855 3.1259 4.8751 5.2226 6.6034 7.2399 17.4620 17.7701 18.5133 19.2488 19.5262 19.6025 20.1911 20.8369 21.7176 21.7483 22.0521 22.3629 22.7028 22.9360 23.2674 23.3973 24.0881 24.2264 24.8173 27.3872 27.8499 27.9919 28.2272 28.4978 28.7707 28.9524 29.5739 30.1582 30.7395 33.1761 34.4469 42.5034 43.1425 43.2485 44.2326 44.3001 44.4036 44.5771 44.6502 44.6698 44.7591 44.8113 44.8440 44.8938 45.0132 45.0369 45.4579 45.7922 46.2979 46.9480 48.3669 48.7146 49.7351 49.8056 61.3680 61.7995 61.8146 65.0670 65.4175 68.3363 68.8615 68.8999 70.0300 71.9460 72.1284 75.0034 76.4589 682.6350 684.1605 685.1459 689.4331 691.0629 694.3246 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896999 0.501631 0.511713 0.454844 0.488305 0.455896 -0.883437 0.487606 -0.829797 0.463465 0.452667 0.462626 -0.881136 0.453768 -0.831606 0.455474 -0.830610 0.454265 0.511327 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8970 0.4984 0.4883 0.5452 0.5117 0.5441 8.8834 0.5124 8.8298 0.5365 0.5473 0.5374 8.8811 0.5462 8.8316 0.5445 8.8306 0.5457 0.4887 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 1.0000 -0.8970 0.5016 0.5117 0.4548 0.4883 0.4559 -0.8834 0.4876 -0.8298 0.4635 0.4527 0.4626 -0.8811 0.4538 -0.8316 0.4555 -0.8306 0.4543 0.5113 1.6831 0.7758 0.7607 0.7759 0.7858 0.7748 1.6750 0.7856 1.7271 0.7685 0.7790 0.7693 1.6803 0.7775 1.7103 0.7752 1.7131 0.7764 0.7625 1.6831 0.7758 0.7607 0.7759 0.7858 0.7748 1.6750 0.7856 1.7271 0.7685 0.7790 0.7693 1.6803 0.7775 1.7103 0.7752 1.7131 0.7764 0.7625 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5911 0.5150 0.5225 0.1801 0.2419 0.7750 0.6308 0.1525 0.7742 0.6328 0.7761 0.2357 0.1498 0.7674 0.7682 0.7756 0.7745 0.7754 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004554637 -458.019064366977 0.09681 -0.26129 -0.16449 0.27500 -0.11125 0.16375 0.30951 0.10084 0.41035 0.47144 1.19831 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6705,-.2696,.5148;-1.4738,-.8413,.6909;-.6854,.1101,-.4569;3.8782,.165,2.4026;-.8527,1.584,-1.943;-1.5408,3.5388,-2.9716;1.4407,-1.5216,.9187;2.2568,-1.0302,1.1728;-2.7029,-1.7968,1.0345;-3.3221,-1.5425,1.7237;1.4141,-2.3282,1.4383;-3.2181,-2.2221,.3442;-.7522,.6127,-1.7984;-.0772,.3075,-2.4098;3.6603,-.1924,1.5391;4.4932,-.4188,1.119;-.9437,3.2178,-2.2921;-.8894,3.9097,-1.6295;.2059,-.7902,.7137; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.6379701922 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.289e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6705,-.2696,.5148;-1.4738,-.8413,.6909;-.6854,.1101,-.4569;3.8782,.165,2.4026;-.8527,1.584,-1.943;-1.5408,3.5388,-2.9716;1.4407,-1.5216,.9187;2.2568,-1.0302,1.1728;-2.7029,-1.7968,1.0345;-3.3221,-1.5425,1.7237;1.4141,-2.3282,1.4383;-3.2181,-2.2221,.3442;-.7522,.6127,-1.7984;-.0772,.3075,-2.4098;3.6603,-.1924,1.5391;4.4932,-.4188,1.119;-.9437,3.2178,-2.2921;-.8894,3.9097,-1.6295;.2059,-.7902,.7137; -458.05303950 270.63797019 -728.69100969 -1160.51096184 431.81995215 -913.37271377 455.31967427 2.00600318 29.999997633824 29.999997633824 59.999995267648 -30.116862182010 -2.678045261505 -32.794907443515 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0576 -534.7444 -534.2188 -534.1913 -534.1724 -534.1390 -35.6002 -34.6910 -34.4021 -34.3151 -33.9787 -33.8466 -21.2314 -21.1914 -20.5633 -20.2096 -20.1708 -20.0745 -20.0527 -17.5954 -16.6815 -16.5434 -15.9353 -15.3773 -15.1115 -14.5378 -14.1529 -14.0356 -13.9744 -13.9470 -0.6131 -0.2322 -0.2044 0.7065 1.0061 1.9072 2.2598 2.2880 3.1274 4.8752 5.2226 6.6032 7.2400 17.4624 17.7726 18.5091 19.2509 19.5254 19.6028 20.1895 20.8354 21.7209 21.7484 22.0534 22.3573 22.7034 22.9372 23.2664 23.3990 24.0910 24.2270 24.8165 27.3859 27.8495 27.9929 28.2265 28.4972 28.7757 28.9412 29.5769 30.1611 30.7394 33.1771 34.4475 42.5032 43.1429 43.2482 44.2309 44.2962 44.4069 44.5776 44.6498 44.6690 44.7596 44.8125 44.8440 44.8929 45.0125 45.0383 45.4578 45.7923 46.2984 46.9465 48.3719 48.7138 49.7347 49.8051 61.3590 61.7939 61.8207 65.0694 65.4255 68.3240 68.8546 68.9074 70.0336 71.9358 72.1247 75.0139 76.4603 682.6349 684.1619 685.1466 689.4352 691.0617 694.3269 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897016 0.501611 0.511660 0.454805 0.488293 0.455860 -0.883391 0.487555 -0.829753 0.463510 0.452691 0.462666 -0.881140 0.453747 -0.831569 0.455461 -0.830560 0.454244 0.511325 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8970 0.4984 0.4883 0.5452 0.5117 0.5441 8.8834 0.5124 8.8298 0.5365 0.5473 0.5373 8.8811 0.5463 8.8316 0.5445 8.8306 0.5458 0.4887 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 1.0000 -0.8970 0.5016 0.5117 0.4548 0.4883 0.4559 -0.8834 0.4876 -0.8298 0.4635 0.4527 0.4627 -0.8811 0.4537 -0.8316 0.4555 -0.8306 0.4542 0.5113 1.6831 0.7758 0.7608 0.7759 0.7858 0.7749 1.6750 0.7857 1.7272 0.7684 0.7789 0.7693 1.6803 0.7775 1.7103 0.7752 1.7131 0.7764 0.7625 1.6831 0.7758 0.7608 0.7759 0.7858 0.7749 1.6750 0.7857 1.7272 0.7684 0.7789 0.7693 1.6803 0.7775 1.7103 0.7752 1.7131 0.7764 0.7625 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5910 0.5151 0.5225 0.1803 0.2419 0.7750 0.6308 0.1524 0.7742 0.6329 0.7761 0.2357 0.1498 0.7674 0.7681 0.7756 0.7745 0.7755 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004555308 -458.019067444687 0.09891 -0.26203 -0.16313 0.27479 -0.11207 0.16272 0.30927 0.10132 0.41059 0.47082 1.19673 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6705,-.2696,.5148;-1.4738,-.8413,.6909;-.6854,.1101,-.4569;3.8782,.165,2.4026;-.8527,1.584,-1.943;-1.5408,3.5388,-2.9716;1.4407,-1.5216,.9187;2.2568,-1.0302,1.1728;-2.7029,-1.7968,1.0345;-3.3221,-1.5425,1.7237;1.4141,-2.3282,1.4383;-3.2181,-2.2221,.3442;-.7522,.6127,-1.7984;-.0772,.3075,-2.4098;3.6603,-.1924,1.5391;4.4932,-.4188,1.119;-.9437,3.2178,-2.2921;-.8894,3.9097,-1.6295;.2059,-.7902,.7137; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.6379701922 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.289e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.6705,-.2696,.5148;-1.4738,-.8413,.6909;-.6854,.1101,-.4569;3.8782,.165,2.4026;-.8527,1.584,-1.943;-1.5408,3.5388,-2.9716;1.4407,-1.5216,.9187;2.2568,-1.0302,1.1728;-2.7029,-1.7968,1.0345;-3.3221,-1.5425,1.7237;1.4141,-2.3282,1.4383;-3.2181,-2.2221,.3442;-.7522,.6127,-1.7984;-.0772,.3075,-2.4098;3.6603,-.1924,1.5391;4.4932,-.4188,1.119;-.9437,3.2178,-2.2921;-.8894,3.9097,-1.6295;.2059,-.7902,.7137; -458.05303235 270.63797019 -728.69100254 -1160.51052223 431.81951969 -913.37225879 455.31922644 2.00600415 29.999997633734 29.999997633734 59.999995267468 -30.116849116552 -2.678044723954 -32.794893840506 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0572 -534.7430 -534.2172 -534.1906 -534.1716 -534.1398 -35.6000 -34.6906 -34.4018 -34.3148 -33.9786 -33.8465 -21.2313 -21.1914 -20.5629 -20.2098 -20.1705 -20.0741 -20.0525 -17.5952 -16.6812 -16.5431 -15.9351 -15.3771 -15.1113 -14.5374 -14.1528 -14.0356 -13.9740 -13.9468 -0.6130 -0.2321 -0.2043 0.7066 1.0061 1.9073 2.2600 2.2881 3.1274 4.8753 5.2227 6.6032 7.2401 17.4624 17.7727 18.5092 19.2509 19.5255 19.6030 20.1896 20.8354 21.7211 21.7484 22.0535 22.3575 22.7037 22.9374 23.2666 23.3991 24.0911 24.2270 24.8166 27.3862 27.8498 27.9932 28.2267 28.4975 28.7760 28.9413 29.5771 30.1612 30.7395 33.1773 34.4476 42.5034 43.1430 43.2483 44.2312 44.2965 44.4071 44.5778 44.6500 44.6689 44.7598 44.8127 44.8441 44.8932 45.0128 45.0386 45.4581 45.7925 46.2985 46.9466 48.3719 48.7140 49.7349 49.8051 61.3593 61.7942 61.8208 65.0696 65.4253 68.3243 68.8549 68.9076 70.0337 71.9358 72.1248 75.0140 76.4604 682.6356 684.1628 685.1477 689.4356 691.0619 694.3272 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.897012 0.501607 0.511658 0.454796 0.488289 0.455856 -0.883402 0.487556 -0.829734 0.463503 0.452696 0.462658 -0.881130 0.453743 -0.831548 0.455453 -0.830551 0.454240 0.511325 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8970 0.4984 0.4883 0.5452 0.5117 0.5441 8.8834 0.5124 8.8297 0.5365 0.5473 0.5373 8.8811 0.5463 8.8315 0.5445 8.8306 0.5458 0.4887 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 1.0000 -0.8970 0.5016 0.5117 0.4548 0.4883 0.4559 -0.8834 0.4876 -0.8297 0.4635 0.4527 0.4627 -0.8811 0.4537 -0.8315 0.4555 -0.8306 0.4542 0.5113 1.6831 0.7758 0.7608 0.7759 0.7858 0.7749 1.6750 0.7857 1.7272 0.7685 0.7789 0.7693 1.6803 0.7775 1.7103 0.7752 1.7131 0.7764 0.7625 1.6831 0.7758 0.7608 0.7759 0.7858 0.7749 1.6750 0.7857 1.7272 0.7685 0.7789 0.7693 1.6803 0.7775 1.7103 0.7752 1.7131 0.7764 0.7625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5910 0.5151 0.5225 0.1803 0.2419 0.7750 0.6308 0.1524 0.7742 0.6329 0.7761 0.2357 0.1498 0.7674 0.7681 0.7756 0.7745 0.7755 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 16 5 16 6 7 6 10 6 18 7 14 8 9 8 11 12 13 14 15 16 17 -0.004555308 -458.019060294556 0.09891 -0.26206 -0.16315 0.27479 -0.11208 0.16271 0.30927 0.10134 0.41061 0.47084 1.19678