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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6536,.5556,-1.0882;.4816,1.161,.6248;1.0771,.9567,-1.8483;-.8851,1.0832,-1.115;.2767,-1.0183,-1.1033;2.0305,-.1615,-.1731;-1.8758,-.8727,.8862;-2.1076,-.1694,.2604;.2131,1.2033,1.5654;-.4487,.4983,1.6116;-1.2412,-1.4035,.3687;2.1621,-.251,1.3124;.1089,-1.9709,-.8345;.8617,-2.1273,-.2563;-1.8107,1.4387,-.9487;-1.6683,1.9875,-.1737;2.5891,-.584,.5179; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9271107216 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 3.235e-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 0.014 sec Total time needed 0.020 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6536,.5556,-1.0882;.4816,1.161,.6248;1.0771,.9567,-1.8483;-.8851,1.0832,-1.115;.2767,-1.0183,-1.1033;2.0305,-.1615,-.1731;-1.8758,-.8727,.8862;-2.1076,-.1694,.2604;.2131,1.2033,1.5654;-.4487,.4983,1.6116;-1.2412,-1.4035,.3687;2.1621,-.251,1.3124;.1089,-1.9709,-.8345;.8617,-2.1273,-.2563;-1.8107,1.4387,-.9487;-1.6683,1.9875,-.1737;2.5891,-.584,.5179; -457.11905266 294.92711072 -752.04616338 -1228.64180023 476.59563685 -911.59047755 454.47142489 2.00582573 30.000064493924 30.000064493924 60.000128987849 -30.008900889672 -2.677486660132 -32.686387549803 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3168 -525.2463 -525.2393 -525.1986 -525.1411 -524.2088 -25.5680 -25.2929 -25.1862 -25.0695 -24.9420 -23.0074 -11.1458 -11.0096 -10.9617 -10.8718 -10.7498 -8.7454 -7.9784 -7.7722 -7.5498 -7.2956 -6.8178 -5.3451 -5.2061 -5.1799 -5.0901 -5.0318 -4.1355 -4.0428 7.1689 8.6381 8.9834 9.6032 10.2381 11.3539 12.2523 12.7666 13.1797 13.6231 14.3749 26.5153 27.2564 27.7054 28.0890 28.9371 29.2296 30.0952 30.6181 30.6781 30.7905 31.2567 31.4134 31.6063 32.1100 32.8812 33.0721 34.3782 35.5291 35.7839 36.7291 37.4927 38.0255 38.4461 38.7422 39.8678 40.9367 42.1085 43.2302 43.9122 50.9233 52.0441 52.4501 52.8224 53.0291 53.4033 53.6134 53.6454 53.7125 53.8025 53.9941 54.2670 54.3542 54.4761 54.5963 54.7464 54.9412 55.0681 55.7323 56.1793 57.7278 59.1515 59.6651 60.2292 62.0613 71.9161 72.3177 72.6740 73.1449 73.6443 76.1002 78.1093 78.4321 79.0965 80.5161 80.9481 690.7476 694.8104 696.6987 697.6606 698.5097 701.6216 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935024 0.418868 0.358010 0.432768 0.437085 0.417999 -0.912621 0.411281 -0.926313 0.404826 0.424022 0.397628 -0.904425 0.397262 -0.899682 0.388133 -0.909820 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5811 0.6420 0.5672 0.5629 0.5820 8.9126 0.5887 8.9263 0.5952 0.5760 0.6024 8.9044 0.6027 8.8997 0.6119 8.9098 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 -0.9350 0.4189 0.3580 0.4328 0.4371 0.4180 -0.9126 0.4113 -0.9263 0.4048 0.4240 0.3976 -0.9044 0.3973 -0.8997 0.3881 -0.9098 1.6355 0.8611 0.8455 0.8497 0.8436 0.8633 1.5953 0.8521 1.5622 0.8566 0.8481 0.8415 1.6070 0.8405 1.5946 0.8386 1.5642 1.6355 0.8611 0.8455 0.8497 0.8436 0.8633 1.5953 0.8521 1.5622 0.8566 0.8481 0.8415 1.6070 0.8405 1.5946 0.8386 1.5642 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1470 0.8304 0.2185 0.2114 0.1688 0.6959 0.6231 0.6251 0.6824 0.7389 0.1045 0.7109 0.1156 0.7553 0.1410 0.8003 0.7968 0.8153 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006349826 -457.074664480387 0.64034 -0.35303 0.28731 0.82135 -0.37409 0.44726 -0.56436 0.34145 -0.22291 0.57644 1.46518 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6539,.5547,-1.0881;.4817,1.1607,.6244;1.0777,.9559,-1.8481;-.8842,1.0841,-1.1149;.2714,-1.0179,-1.101;2.0322,-.159,-.1728;-1.8773,-.8744,.8852;-2.1074,-.168,.262;.2127,1.2037,1.5649;-.4478,.4977,1.6116;-1.2412,-1.4027,.3669;2.1635,-.2502,1.3124;.1106,-1.9728,-.8359;.8625,-2.1254,-.2557;-1.8104,1.4381,-.949;-1.6689,1.9869,-.1737;2.5879,-.5859,.5177; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9003031688 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 3.230e-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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6539,.5547,-1.0881;.4817,1.1607,.6244;1.0777,.9559,-1.8481;-.8842,1.0841,-1.1149;.2714,-1.0179,-1.101;2.0322,-.159,-.1728;-1.8773,-.8744,.8852;-2.1074,-.168,.262;.2127,1.2037,1.5649;-.4478,.4977,1.6116;-1.2412,-1.4027,.3669;2.1635,-.2502,1.3124;.1106,-1.9728,-.8359;.8625,-2.1254,-.2557;-1.8104,1.4381,-.949;-1.6689,1.9869,-.1737;2.5879,-.5859,.5177; -457.11903202 294.90030317 -752.01933519 -1228.58332936 476.56399417 -911.59027540 454.47124338 2.00582609 30.000064104254 30.000064104254 60.000128208508 -30.008831256197 -2.677464243696 -32.686295499893 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3214 -525.2496 -525.2434 -525.1930 -525.1486 -524.2101 -25.5698 -25.2964 -25.1865 -25.0741 -24.9434 -23.0095 -11.1501 -11.0117 -10.9608 -10.8746 -10.7516 -8.7482 -7.9771 -7.7716 -7.5552 -7.3005 -6.8182 -5.3476 -5.2074 -5.1804 -5.0962 -5.0347 -4.1386 -4.0426 7.1650 8.6372 8.9813 9.6019 10.2350 11.3491 12.2493 12.7636 13.1749 13.6147 14.3840 26.5152 27.2546 27.7080 28.0843 28.9521 29.2310 30.0922 30.6155 30.6770 30.7885 31.2539 31.4097 31.6090 32.1090 32.8776 33.0662 34.3718 35.5213 35.7792 36.7229 37.4876 38.0381 38.4439 38.7350 39.8914 40.9273 42.0944 43.2313 43.9418 50.9229 52.0434 52.4466 52.8194 53.0264 53.3986 53.6133 53.6427 53.7102 53.8045 54.0035 54.2641 54.3610 54.4752 54.5926 54.7381 54.9338 55.0626 55.7246 56.1763 57.7251 59.1401 59.6588 60.2370 62.0539 71.9198 72.3167 72.6561 73.1405 73.6498 76.1016 78.0974 78.4237 79.0845 80.5495 80.9391 690.7471 694.8048 696.6820 697.6554 698.5306 701.6199 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935137 0.418803 0.358104 0.432729 0.437158 0.418108 -0.912561 0.411183 -0.926126 0.404666 0.423772 0.397550 -0.904668 0.397413 -0.899572 0.388123 -0.909546 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9351 0.5812 0.6419 0.5673 0.5628 0.5819 8.9126 0.5888 8.9261 0.5953 0.5762 0.6024 8.9047 0.6026 8.8996 0.6119 8.9095 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 -0.9351 0.4188 0.3581 0.4327 0.4372 0.4181 -0.9126 0.4112 -0.9261 0.4047 0.4238 0.3976 -0.9047 0.3974 -0.8996 0.3881 -0.9095 1.6354 0.8612 0.8455 0.8497 0.8435 0.8631 1.5951 0.8522 1.5623 0.8567 0.8484 0.8415 1.6069 0.8406 1.5947 0.8386 1.5646 1.6354 0.8612 0.8455 0.8497 0.8435 0.8631 1.5951 0.8522 1.5623 0.8567 0.8484 0.8415 1.6069 0.8406 1.5947 0.8386 1.5646 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1472 0.8304 0.2185 0.2111 0.1689 0.6958 0.6231 0.6253 0.6824 0.7389 0.1042 0.7110 0.1158 0.7556 0.1411 0.8004 0.7965 0.8153 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006350049 -457.074657540071 0.64219 -0.35147 0.29071 0.83685 -0.37606 0.46079 -0.55649 0.33974 -0.21675 0.58637 1.49043 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6536,.5553,-1.0879;.4814,1.1609,.6243;1.0773,.9567,-1.8477;-.8847,1.0835,-1.1147;.2753,-1.0185,-1.1025;2.031,-.1616,-.1732;-1.8765,-.873,.8858;-2.108,-.1684,.2612;.213,1.2036,1.5649;-.4478,.4978,1.6118;-1.2424,-1.4033,.3673;2.1624,-.2507,1.3122;.1097,-1.9717,-.8347;.8623,-2.1268,-.256;-1.8106,1.4384,-.9488;-1.6687,1.9871,-.1736;2.5898,-.5836,.5179; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9107945926 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 3.233e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6536,.5553,-1.0879;.4814,1.1609,.6243;1.0773,.9567,-1.8477;-.8847,1.0835,-1.1147;.2753,-1.0185,-1.1025;2.031,-.1616,-.1732;-1.8765,-.873,.8858;-2.108,-.1684,.2612;.213,1.2036,1.5649;-.4478,.4978,1.6118;-1.2424,-1.4033,.3673;2.1624,-.2507,1.3122;.1097,-1.9717,-.8347;.8623,-2.1268,-.256;-1.8106,1.4384,-.9488;-1.6687,1.9871,-.1736;2.5898,-.5836,.5179; -457.11904044 294.91079459 -752.02983504 -1228.60700000 476.57716496 -911.59040619 454.47136575 2.00582583 30.000064000149 30.000064000149 60.000128000297 -30.008896891404 -2.677478003159 -32.686374894563 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3181 -525.2470 -525.2400 -525.1983 -525.1425 -524.2097 -25.5689 -25.2937 -25.1869 -25.0710 -24.9432 -23.0085 -11.1476 -11.0100 -10.9615 -10.8735 -10.7504 -8.7470 -7.9790 -7.7718 -7.5511 -7.2969 -6.8183 -5.3462 -5.2063 -5.1811 -5.0915 -5.0329 -4.1365 -4.0436 7.1673 8.6369 8.9826 9.6024 10.2360 11.3525 12.2525 12.7636 13.1790 13.6223 14.3765 26.5150 27.2550 27.7060 28.0870 28.9413 29.2298 30.0937 30.6182 30.6778 30.7897 31.2562 31.4126 31.6058 32.1091 32.8817 33.0697 34.3732 35.5255 35.7803 36.7300 37.4903 38.0291 38.4472 38.7395 39.8740 40.9351 42.1084 43.2292 43.9130 50.9230 52.0437 52.4490 52.8209 53.0281 53.4027 53.6135 53.6447 53.7117 53.8020 53.9961 54.2656 54.3547 54.4754 54.5943 54.7447 54.9383 55.0660 55.7293 56.1779 57.7268 59.1494 59.6624 60.2305 62.0616 71.9169 72.3157 72.6711 73.1429 73.6476 76.1006 78.1039 78.4297 79.0976 80.5229 80.9501 690.7470 694.8106 696.6954 697.6580 698.5138 701.6224 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935060 0.418889 0.358067 0.432758 0.437112 0.418020 -0.912587 0.411240 -0.926267 0.404760 0.423940 0.397598 -0.904449 0.397263 -0.899647 0.388131 -0.909767 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9351 0.5811 0.6419 0.5672 0.5629 0.5820 8.9126 0.5888 8.9263 0.5952 0.5761 0.6024 8.9044 0.6027 8.8996 0.6119 8.9098 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 -0.9351 0.4189 0.3581 0.4328 0.4371 0.4180 -0.9126 0.4112 -0.9263 0.4048 0.4239 0.3976 -0.9044 0.3973 -0.8996 0.3881 -0.9098 1.6355 0.8611 0.8455 0.8497 0.8435 0.8632 1.5952 0.8522 1.5622 0.8566 0.8481 0.8415 1.6069 0.8405 1.5947 0.8386 1.5642 1.6355 0.8611 0.8455 0.8497 0.8435 0.8632 1.5952 0.8522 1.5622 0.8566 0.8481 0.8415 1.6069 0.8405 1.5947 0.8386 1.5642 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1472 0.8304 0.2185 0.2113 0.1688 0.6958 0.6231 0.6252 0.6824 0.7389 0.1043 0.7111 0.1157 0.7555 0.1409 0.8003 0.7968 0.8153 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006349610 -457.074661905919 0.63869 -0.35234 0.28635 0.82374 -0.37436 0.44938 -0.56222 0.34059 -0.22163 0.57711 1.46690 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6536,.5553,-1.0879;.4814,1.1609,.6243;1.0773,.9567,-1.8477;-.8847,1.0835,-1.1147;.2753,-1.0185,-1.1025;2.031,-.1616,-.1732;-1.8765,-.873,.8858;-2.108,-.1684,.2612;.213,1.2036,1.5649;-.4478,.4978,1.6118;-1.2424,-1.4033,.3673;2.1624,-.2507,1.3122;.1097,-1.9717,-.8347;.8623,-2.1268,-.256;-1.8106,1.4384,-.9488;-1.6687,1.9871,-.1736;2.5898,-.5836,.5179; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9107945926 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 3.233e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6536,.5553,-1.0879;.4814,1.1609,.6243;1.0773,.9567,-1.8477;-.8847,1.0835,-1.1147;.2753,-1.0185,-1.1025;2.031,-.1616,-.1732;-1.8765,-.873,.8858;-2.108,-.1684,.2612;.213,1.2036,1.5649;-.4478,.4978,1.6118;-1.2424,-1.4033,.3673;2.1624,-.2507,1.3122;.1097,-1.9717,-.8347;.8623,-2.1268,-.256;-1.8106,1.4384,-.9488;-1.6687,1.9871,-.1736;2.5898,-.5836,.5179; -457.11904216 294.91079459 -752.02983675 -1228.60702897 476.57719221 -911.59051272 454.47147056 2.00582561 30.000064000108 30.000064000108 60.000128000215 -30.008899966526 -2.677478095442 -32.686378061969 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3181 -525.2477 -525.2394 -525.1995 -525.1424 -524.2091 -25.5689 -25.2936 -25.1870 -25.0709 -24.9433 -23.0083 -11.1476 -11.0099 -10.9615 -10.8736 -10.7504 -8.7469 -7.9790 -7.7719 -7.5512 -7.2968 -6.8183 -5.3462 -5.2062 -5.1812 -5.0914 -5.0332 -4.1363 -4.0434 7.1674 8.6369 8.9826 9.6024 10.2361 11.3526 12.2526 12.7636 13.1792 13.6223 14.3765 26.5150 27.2551 27.7060 28.0871 28.9413 29.2298 30.0937 30.6183 30.6776 30.7897 31.2562 31.4128 31.6058 32.1090 32.8817 33.0697 34.3731 35.5255 35.7804 36.7301 37.4903 38.0290 38.4472 38.7396 39.8742 40.9350 42.1085 43.2293 43.9129 50.9230 52.0438 52.4490 52.8208 53.0281 53.4027 53.6136 53.6448 53.7117 53.8018 53.9962 54.2656 54.3546 54.4754 54.5944 54.7448 54.9383 55.0661 55.7294 56.1781 57.7268 59.1495 59.6624 60.2306 62.0617 71.9170 72.3157 72.6712 73.1428 73.6476 76.1007 78.1039 78.4298 79.0977 80.5227 80.9503 690.7469 694.8108 696.6955 697.6577 698.5134 701.6225 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935050 0.418891 0.358062 0.432760 0.437114 0.418015 -0.912599 0.411245 -0.926270 0.404762 0.423948 0.397596 -0.904462 0.397267 -0.899650 0.388131 -0.909761 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5811 0.6419 0.5672 0.5629 0.5820 8.9126 0.5888 8.9263 0.5952 0.5761 0.6024 8.9045 0.6027 8.8997 0.6119 8.9098 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 -0.9350 0.4189 0.3581 0.4328 0.4371 0.4180 -0.9126 0.4112 -0.9263 0.4048 0.4239 0.3976 -0.9045 0.3973 -0.8997 0.3881 -0.9098 1.6355 0.8611 0.8455 0.8497 0.8435 0.8633 1.5952 0.8522 1.5622 0.8566 0.8481 0.8415 1.6069 0.8405 1.5946 0.8386 1.5642 1.6355 0.8611 0.8455 0.8497 0.8435 0.8633 1.5952 0.8522 1.5622 0.8566 0.8481 0.8415 1.6069 0.8405 1.5946 0.8386 1.5642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1472 0.8304 0.2185 0.2113 0.1688 0.6958 0.6231 0.6252 0.6824 0.7389 0.1043 0.7111 0.1157 0.7555 0.1409 0.8003 0.7968 0.8153 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006349610 -457.074663623625 0.63869 -0.35231 0.28638 0.82374 -0.37427 0.44947 -0.56222 0.34063 -0.22159 0.57718 1.46708