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:-.6288,-.2705,.4681;-1.4263,-.8354,.6856;-.683,.1013,-.5044;3.7364,.1005,2.6298;-.8996,1.5726,-1.989;-1.6782,3.5387,-2.9468;1.4898,-1.52,.8093;2.2666,-1.0301,1.1691;-2.6347,-1.7931,1.0986;-3.1875,-2.2103,.4327;1.461,-2.3768,1.2416;-3.2193,-1.5268,1.8133;-.8064,.6006,-1.8457;-.1687,.2833,-2.4902;3.5905,-.1716,1.7212;4.4581,-.2974,1.3305;-.9999,3.2071,-2.354;-.8055,3.9156,-1.7384;.2533,-.7957,.6383; 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 270.4941277567 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 2.276e-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:-.6288,-.2705,.4681;-1.4263,-.8354,.6856;-.683,.1013,-.5044;3.7364,.1005,2.6298;-.8996,1.5726,-1.989;-1.6782,3.5387,-2.9468;1.4898,-1.52,.8093;2.2666,-1.0301,1.1691;-2.6347,-1.7931,1.0986;-3.1875,-2.2103,.4327;1.461,-2.3768,1.2416;-3.2193,-1.5268,1.8133;-.8064,.6006,-1.8457;-.1687,.2833,-2.4902;3.5905,-.1716,1.7212;4.4581,-.2974,1.3305;-.9999,3.2071,-2.354;-.8055,3.9156,-1.7384;.2533,-.7957,.6383; -458.05313911 270.49412776 -728.54726686 -1160.22566594 431.67839908 -913.37302130 455.31988219 2.00600294 29.999994879427 29.999994879427 59.999989758854 -30.116866828774 -2.678065366432 -32.794932195207 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 -535.0482 -534.7564 -534.2210 -534.1683 -534.1630 -534.1595 -35.5935 -34.7005 -34.4029 -34.3032 -33.9800 -33.8469 -21.2261 -21.1876 -20.5683 -20.2354 -20.1539 -20.0813 -20.0348 -17.5876 -16.6727 -16.5509 -15.9315 -15.3754 -15.1046 -14.5485 -14.1566 -14.0324 -13.9765 -13.9359 -0.6174 -0.2339 -0.1892 0.7103 1.0027 1.8962 2.2585 2.3134 3.1267 4.8835 5.2145 6.5950 7.2565 17.5443 17.8126 18.4547 19.2347 19.5419 19.6407 20.1494 20.7359 21.7249 21.7781 22.0625 22.3408 22.7339 22.9512 23.3012 23.3859 24.1019 24.2619 24.7503 27.4401 27.8935 27.9644 28.1824 28.4714 28.8714 28.9189 29.5610 30.1035 30.7386 33.1675 34.5375 42.5022 43.1659 43.2451 44.2196 44.2501 44.4324 44.5888 44.6491 44.6620 44.7397 44.8044 44.8404 44.8760 45.0308 45.0826 45.4641 45.7912 46.3206 46.9733 48.3968 48.7355 49.7195 49.7613 61.3441 61.7945 61.8597 65.0666 65.4319 68.3181 68.8481 68.9392 70.0254 71.9087 72.0759 75.0247 76.5088 682.6377 684.1760 685.1460 689.4239 691.0486 694.3446 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 -0.897593 0.500755 0.511749 0.454944 0.488394 0.455837 -0.882061 0.488052 -0.829289 0.462398 0.452774 0.463310 -0.881117 0.453962 -0.831746 0.455844 -0.831445 0.454194 0.511038 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 8.8976 0.4992 0.4883 0.5451 0.5116 0.5442 8.8821 0.5119 8.8293 0.5376 0.5472 0.5367 8.8811 0.5460 8.8317 0.5442 8.8314 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 -0.8976 0.5008 0.5117 0.4549 0.4884 0.4558 -0.8821 0.4881 -0.8293 0.4624 0.4528 0.4633 -0.8811 0.4540 -0.8317 0.4558 -0.8314 0.4542 0.5110 1.6815 0.7768 0.7609 0.7758 0.7855 0.7749 1.6772 0.7850 1.7278 0.7695 0.7789 0.7686 1.6805 0.7773 1.7103 0.7749 1.7114 0.7764 0.7622 1.6815 0.7768 0.7609 0.7758 0.7855 0.7749 1.6772 0.7850 1.7278 0.7695 0.7789 0.7686 1.6805 0.7773 1.7103 0.7749 1.7114 0.7764 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5918 0.5159 0.5193 0.1804 0.2411 0.7749 0.6321 0.1508 0.7742 0.6317 0.7760 0.2387 0.1503 0.7684 0.7676 0.7755 0.7742 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 -0.004553861 -458.019176313149 0.06988 -0.23636 -0.16647 0.26841 -0.11997 0.14844 0.40769 0.09893 0.50661 0.55354 1.40698 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:-.6283,-.2711,.4682;-1.4279,-.8329,.6861;-.6824,.1025,-.5037;3.7359,.0989,2.6313;-.905,1.571,-1.9917;-1.6769,3.5389,-2.9463;1.4916,-1.5195,.808;2.2661,-1.0272,1.1695;-2.6356,-1.7902,1.0972;-3.1886,-2.211,.4336;1.4646,-2.3764,1.2401;-3.2186,-1.5275,1.8144;-.8068,.6001,-1.8454;-.1698,.2832,-2.4906;3.5911,-.1699,1.7216;4.4592,-.2973,1.3324;-.9997,3.206,-2.3532;-.8025,3.9156,-1.7377;.2514,-.8009,.6356; 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 270.5041707623 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 2.276e-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 0.008 sec Total time needed 0.014 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:-.6283,-.2711,.4682;-1.4279,-.8329,.6861;-.6824,.1025,-.5037;3.7359,.0989,2.6313;-.905,1.571,-1.9917;-1.6769,3.5389,-2.9463;1.4916,-1.5195,.808;2.2661,-1.0272,1.1695;-2.6356,-1.7902,1.0972;-3.1886,-2.211,.4336;1.4646,-2.3764,1.2401;-3.2186,-1.5275,1.8144;-.8068,.6001,-1.8454;-.1698,.2832,-2.4906;3.5911,-.1699,1.7216;4.4592,-.2973,1.3324;-.9997,3.206,-2.3532;-.8025,3.9156,-1.7377;.2514,-.8009,.6356; -458.05314360 270.50417076 -728.55731436 -1160.24999148 431.69267712 -913.37198208 455.31883848 2.00600525 29.999995313758 29.999995313758 59.999990627516 -30.116756071478 -2.678063054289 -32.794819125766 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 -535.0465 -534.7556 -534.2202 -534.1681 -534.1635 -534.1549 -35.5929 -34.7013 -34.3997 -34.2998 -33.9761 -33.8435 -21.2273 -21.1851 -20.5708 -20.2314 -20.1536 -20.0790 -20.0296 -17.5879 -16.6709 -16.5493 -15.9272 -15.3741 -15.1031 -14.5492 -14.1522 -14.0289 -13.9738 -13.9368 -0.6167 -0.2333 -0.1922 0.7119 1.0051 1.8954 2.2597 2.3061 3.1306 4.8866 5.2201 6.6021 7.2595 17.5452 17.8039 18.4591 19.2395 19.5443 19.6396 20.1520 20.7347 21.7292 21.7750 22.0539 22.3409 22.7353 22.9424 23.3032 23.3843 24.0955 24.2648 24.7507 27.4444 27.8983 27.9651 28.1920 28.4764 28.8653 28.9281 29.5604 30.0995 30.7421 33.1625 34.5472 42.5047 43.1707 43.2419 44.2196 44.2585 44.4339 44.5899 44.6534 44.6655 44.7427 44.8064 44.8421 44.8796 45.0279 45.0885 45.4662 45.7941 46.3227 46.9772 48.3941 48.7329 49.7235 49.7659 61.3457 61.7949 61.8387 65.0750 65.4336 68.3152 68.8481 68.9095 70.0402 71.9162 72.0994 75.0283 76.5170 682.6370 684.1722 685.1467 689.4278 691.0518 694.3495 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 -0.897503 0.500903 0.511848 0.454843 0.488474 0.455813 -0.881989 0.488032 -0.829522 0.462542 0.452644 0.463370 -0.881328 0.453985 -0.831637 0.455839 -0.831530 0.454290 0.510927 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 8.8975 0.4991 0.4882 0.5452 0.5115 0.5442 8.8820 0.5120 8.8295 0.5375 0.5474 0.5366 8.8813 0.5460 8.8316 0.5442 8.8315 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 -0.8975 0.5009 0.5118 0.4548 0.4885 0.4558 -0.8820 0.4880 -0.8295 0.4625 0.4526 0.4634 -0.8813 0.4540 -0.8316 0.4558 -0.8315 0.4543 0.5109 1.6816 0.7766 0.7608 0.7759 0.7855 0.7749 1.6771 0.7850 1.7276 0.7694 0.7790 0.7685 1.6802 0.7773 1.7104 0.7749 1.7113 0.7764 0.7623 1.6816 0.7766 0.7608 0.7759 0.7855 0.7749 1.6771 0.7850 1.7276 0.7694 0.7790 0.7685 1.6802 0.7773 1.7104 0.7749 1.7113 0.7764 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 0.5916 0.5160 0.5196 0.1803 0.2410 0.7750 0.6320 0.1509 0.7742 0.6317 0.7761 0.2386 0.1503 0.7683 0.7675 0.7754 0.7742 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 -0.004553695 -458.019174684680 0.06518 -0.23739 -0.17221 0.26128 -0.11931 0.14197 0.41030 0.09855 0.50885 0.55565 1.41234 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:-.6289,-.2713,.4674;-1.4271,-.8356,.6845;-.6827,.1011,-.5048;3.7349,.0983,2.6326;-.9027,1.5716,-1.9905;-1.6771,3.5395,-2.9461;1.4916,-1.5193,.8078;2.2675,-1.0284,1.1683;-2.636,-1.7897,1.0973;-3.1896,-2.2111,.4348;1.4646,-2.3768,1.2386;-3.2179,-1.5268,1.8152;-.8082,.6002,-1.8458;-.172,.2823,-2.4913;3.591,-.1692,1.7223;4.4595,-.2963,1.3339;-1.0003,3.2057,-2.3531;-.8013,3.9154,-1.7381;.2527,-.7973,.6363; 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 270.4997701065 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 2.277e-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:-.6289,-.2713,.4674;-1.4271,-.8356,.6845;-.6827,.1011,-.5048;3.7349,.0983,2.6326;-.9027,1.5716,-1.9905;-1.6771,3.5395,-2.9461;1.4916,-1.5193,.8078;2.2675,-1.0284,1.1683;-2.636,-1.7897,1.0973;-3.1896,-2.2111,.4348;1.4646,-2.3768,1.2386;-3.2179,-1.5268,1.8152;-.8082,.6002,-1.8458;-.172,.2823,-2.4913;3.591,-.1692,1.7223;4.4595,-.2963,1.3339;-1.0003,3.2057,-2.3531;-.8013,3.9154,-1.7381;.2527,-.7973,.6363; -458.05314682 270.49977011 -728.55291692 -1160.24109843 431.68818151 -913.37181142 455.31866460 2.00600564 29.999995092774 29.999995092774 59.999990185548 -30.116756702206 -2.678064264860 -32.794820967066 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 -535.0463 -534.7554 -534.2204 -534.1663 -534.1629 -534.1550 -35.5931 -34.7013 -34.3994 -34.2992 -33.9756 -33.8434 -21.2280 -21.1854 -20.5714 -20.2309 -20.1537 -20.0787 -20.0283 -17.5878 -16.6703 -16.5487 -15.9280 -15.3732 -15.1034 -14.5491 -14.1525 -14.0287 -13.9741 -13.9352 -0.6163 -0.2336 -0.1918 0.7116 1.0049 1.8958 2.2591 2.3063 3.1318 4.8879 5.2229 6.6036 7.2588 17.5490 17.8104 18.4553 19.2366 19.5430 19.6390 20.1521 20.7338 21.7279 21.7789 22.0547 22.3408 22.7350 22.9418 23.3015 23.3855 24.0995 24.2649 24.7499 27.4381 27.8950 27.9700 28.1964 28.4841 28.8649 28.9236 29.5628 30.1054 30.7377 33.1706 34.5425 42.5046 43.1679 43.2466 44.2197 44.2629 44.4364 44.5893 44.6537 44.6650 44.7427 44.8077 44.8439 44.8782 45.0271 45.0900 45.4660 45.7947 46.3192 46.9755 48.4003 48.7281 49.7233 49.7655 61.3461 61.7942 61.8376 65.0827 65.4366 68.3138 68.8486 68.9061 70.0489 71.9154 72.1059 75.0412 76.5040 682.6373 684.1723 685.1474 689.4329 691.0526 694.3499 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 -0.897526 0.501014 0.511779 0.454835 0.488504 0.455886 -0.882077 0.487956 -0.829584 0.462578 0.452654 0.463440 -0.881215 0.453912 -0.831599 0.455797 -0.831549 0.454242 0.510952 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 8.8975 0.4990 0.4882 0.5452 0.5115 0.5441 8.8821 0.5120 8.8296 0.5374 0.5473 0.5366 8.8812 0.5461 8.8316 0.5442 8.8315 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 -0.8975 0.5010 0.5118 0.4548 0.4885 0.4559 -0.8821 0.4880 -0.8296 0.4626 0.4527 0.4634 -0.8812 0.4539 -0.8316 0.4558 -0.8315 0.4542 0.5110 1.6816 0.7764 0.7609 0.7759 0.7855 0.7749 1.6770 0.7851 1.7275 0.7693 0.7790 0.7685 1.6803 0.7774 1.7104 0.7749 1.7113 0.7764 0.7624 1.6816 0.7764 0.7609 0.7759 0.7855 0.7749 1.6770 0.7851 1.7275 0.7693 0.7790 0.7685 1.6803 0.7774 1.7104 0.7749 1.7113 0.7764 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 0.5915 0.5159 0.5198 0.1804 0.2411 0.7750 0.6320 0.1509 0.7741 0.6318 0.7761 0.2384 0.1503 0.7682 0.7675 0.7755 0.7742 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 -0.004553519 -458.019177604727 0.07305 -0.23950 -0.16645 0.25873 -0.11908 0.13964 0.41153 0.09826 0.50979 0.55416 1.40856 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:-.6289,-.2713,.4674;-1.4271,-.8356,.6845;-.6827,.1011,-.5048;3.7349,.0983,2.6326;-.9027,1.5716,-1.9905;-1.6771,3.5395,-2.9461;1.4916,-1.5193,.8078;2.2675,-1.0284,1.1683;-2.636,-1.7897,1.0973;-3.1896,-2.2111,.4348;1.4646,-2.3768,1.2386;-3.2179,-1.5268,1.8152;-.8082,.6002,-1.8458;-.172,.2823,-2.4913;3.591,-.1692,1.7223;4.4595,-.2963,1.3339;-1.0003,3.2057,-2.3531;-.8013,3.9154,-1.7381;.2527,-.7973,.6363; 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 270.4997701065 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 2.277e-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:-.6289,-.2713,.4674;-1.4271,-.8356,.6845;-.6827,.1011,-.5048;3.7349,.0983,2.6326;-.9027,1.5716,-1.9905;-1.6771,3.5395,-2.9461;1.4916,-1.5193,.8078;2.2675,-1.0284,1.1683;-2.636,-1.7897,1.0973;-3.1896,-2.2111,.4348;1.4646,-2.3768,1.2386;-3.2179,-1.5268,1.8152;-.8082,.6002,-1.8458;-.172,.2823,-2.4913;3.591,-.1692,1.7223;4.4595,-.2963,1.3339;-1.0003,3.2057,-2.3531;-.8013,3.9154,-1.7381;.2527,-.7973,.6363; -458.05314604 270.49977011 -728.55291615 -1160.24105173 431.68813557 -913.37176007 455.31861403 2.00600575 29.999995092805 29.999995092805 59.999990185610 -30.116755261594 -2.678064201721 -32.794819463315 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 -535.0465 -534.7562 -534.2201 -534.1654 -534.1631 -534.1547 -35.5932 -34.7015 -34.3994 -34.2990 -33.9756 -33.8434 -21.2280 -21.1855 -20.5715 -20.2310 -20.1537 -20.0787 -20.0280 -17.5878 -16.6702 -16.5488 -15.9280 -15.3732 -15.1034 -14.5493 -14.1526 -14.0287 -13.9740 -13.9349 -0.6163 -0.2336 -0.1918 0.7115 1.0049 1.8958 2.2592 2.3064 3.1318 4.8879 5.2230 6.6036 7.2588 17.5489 17.8104 18.4553 19.2366 19.5430 19.6390 20.1520 20.7338 21.7278 21.7789 22.0547 22.3408 22.7350 22.9418 23.3015 23.3855 24.0995 24.2649 24.7499 27.4381 27.8951 27.9700 28.1963 28.4843 28.8649 28.9236 29.5629 30.1054 30.7376 33.1706 34.5426 42.5046 43.1679 43.2466 44.2196 44.2628 44.4365 44.5893 44.6536 44.6649 44.7427 44.8077 44.8441 44.8782 45.0271 45.0903 45.4661 45.7949 46.3192 46.9754 48.4003 48.7281 49.7232 49.7655 61.3460 61.7943 61.8378 65.0827 65.4365 68.3137 68.8487 68.9064 70.0488 71.9153 72.1060 75.0412 76.5039 682.6374 684.1728 685.1471 689.4329 691.0527 694.3498 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 -0.897529 0.501017 0.511778 0.454834 0.488502 0.455882 -0.882080 0.487956 -0.829594 0.462581 0.452657 0.463445 -0.881211 0.453910 -0.831594 0.455795 -0.831537 0.454236 0.510953 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 8.8975 0.4990 0.4882 0.5452 0.5115 0.5441 8.8821 0.5120 8.8296 0.5374 0.5473 0.5366 8.8812 0.5461 8.8316 0.5442 8.8315 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 -0.8975 0.5010 0.5118 0.4548 0.4885 0.4559 -0.8821 0.4880 -0.8296 0.4626 0.4527 0.4634 -0.8812 0.4539 -0.8316 0.4558 -0.8315 0.4542 0.5110 1.6816 0.7764 0.7609 0.7759 0.7855 0.7749 1.6770 0.7851 1.7275 0.7693 0.7790 0.7685 1.6803 0.7774 1.7104 0.7749 1.7113 0.7764 0.7624 1.6816 0.7764 0.7609 0.7759 0.7855 0.7749 1.6770 0.7851 1.7275 0.7693 0.7790 0.7685 1.6803 0.7774 1.7104 0.7749 1.7113 0.7764 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 0.5915 0.5159 0.5198 0.1804 0.2411 0.7750 0.6320 0.1509 0.7741 0.6318 0.7761 0.2384 0.1503 0.7682 0.7675 0.7755 0.7742 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 -0.004553519 -458.019176830692 0.07305 -0.23958 -0.16653 0.25873 -0.11907 0.13965 0.41153 0.09826 0.50979 0.55419 1.40864