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:.5925,-.1359,-1.3748;1.4895,.3956,1.467;.6818,-.2184,-2.3239;-.359,.9436,-.7124;.1976,-1.3767,-.4472;1.8152,.5232,-.6996;-2.7695,-.4705,-.6702;-2.2653,.3135,-.3574;.7696,.0952,2.0456;.4634,-.7143,1.5994;-2.2091,-.7802,-1.3852;2.0495,1.9189,-.0963;-.1574,-1.9881,.2683;-1.0896,-1.7495,.2998;-.9399,1.483,-.0868;-.5865,1.2233,.7759;2.4739,1.0595,-.137; 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 294.4848902402 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 3.210e-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:.5925,-.1359,-1.3748;1.4895,.3956,1.467;.6818,-.2184,-2.3239;-.359,.9436,-.7124;.1976,-1.3767,-.4472;1.8152,.5232,-.6996;-2.7695,-.4705,-.6702;-2.2653,.3135,-.3574;.7696,.0952,2.0456;.4634,-.7143,1.5994;-2.2091,-.7802,-1.3852;2.0495,1.9189,-.0963;-.1574,-1.9881,.2683;-1.0896,-1.7495,.2998;-.9399,1.483,-.0868;-.5865,1.2233,.7759;2.4739,1.0595,-.137; -457.11703371 294.48489024 -751.60192395 -1227.83845974 476.23653579 -911.59778510 454.48075139 2.00580065 29.999904773332 29.999904773332 59.999809546664 -30.011390635652 -2.679257654516 -32.690648290168 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 -525.6284 -525.1173 -525.1142 -525.1118 -525.0030 -524.0768 -25.7404 -25.3273 -24.9766 -24.9136 -24.8327 -22.9468 -11.3408 -11.0678 -10.8632 -10.8032 -10.7701 -8.7468 -8.0872 -7.6239 -7.5484 -7.3165 -6.5542 -5.5291 -5.1705 -5.1004 -4.9961 -4.8802 -4.0422 -3.9150 7.0864 8.3123 9.1117 9.5196 10.4084 10.9883 12.6624 12.9250 13.2834 14.4334 14.7690 26.1067 27.1158 27.6318 27.8683 28.9502 29.1587 29.9431 30.3419 30.6984 30.9600 31.1284 31.2560 32.0491 32.3378 33.0176 33.2317 34.4562 35.6666 36.4558 36.5467 37.3673 37.4906 37.8050 38.1208 40.0780 40.7529 42.7953 43.4144 43.7553 50.6089 52.1603 52.8070 52.9951 53.1185 53.3060 53.3975 53.7455 53.8576 53.8736 53.9771 54.2913 54.3959 54.5889 54.6901 54.9965 55.2862 55.4002 56.0080 56.3580 57.5410 57.9169 59.4278 59.8368 60.4891 71.8767 72.4767 73.2466 73.7744 73.8310 76.2885 78.1370 78.4824 80.9422 81.2395 82.1235 690.4773 694.7761 697.1741 698.4286 698.7173 702.7953 -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 -0.942960 0.412944 0.352413 0.426531 0.435126 0.440591 -0.889151 0.434978 -0.916431 0.419846 0.388565 0.379890 -0.913548 0.392614 -0.926303 0.405215 -0.900321 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 8.9430 0.5871 0.6476 0.5735 0.5649 0.5594 8.8892 0.5650 8.9164 0.5802 0.6114 0.6201 8.9135 0.6074 8.9263 0.5948 8.9003 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 -0.9430 0.4129 0.3524 0.4265 0.4351 0.4406 -0.8892 0.4350 -0.9164 0.4198 0.3886 0.3799 -0.9135 0.3926 -0.9263 0.4052 -0.9003 1.6005 0.8540 0.8501 0.8564 0.8458 0.8380 1.5927 0.8422 1.5860 0.8505 0.8401 0.8372 1.5925 0.8516 1.5954 0.8523 1.5886 1.6005 0.8540 0.8501 0.8564 0.8458 0.8380 1.5927 0.8422 1.5860 0.8505 0.8401 0.8372 1.5925 0.8516 1.5954 0.8523 1.5886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8342 0.2322 0.2187 0.2400 0.7313 0.1254 0.6126 0.6225 0.5953 0.6827 0.8154 0.1645 0.7190 0.1345 0.8289 0.7864 0.7576 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006316464 -457.073983774498 0.20497 -0.25676 -0.05178 0.33573 -0.05102 0.28472 -1.64896 0.66042 -0.98854 1.03003 2.61813 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:.5906,-.1357,-1.3753;1.4872,.3981,1.466;.6804,-.219,-2.3242;-.3602,.9447,-.7117;.2002,-1.3752,-.4439;1.814,.5201,-.6974;-2.7694,-.4696,-.6741;-2.2649,.312,-.3563;.7721,.0922,2.0479;.4642,-.7148,1.5981;-2.2052,-.7796,-1.3856;2.0472,1.9173,-.0965;-.158,-1.9887,.2685;-1.0896,-1.7479,.2993;-.941,1.4836,-.0859;-.5856,1.2254,.7764;2.4745,1.0595,-.1398; 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 294.4243583503 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 3.208e-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:.5906,-.1357,-1.3753;1.4872,.3981,1.466;.6804,-.219,-2.3242;-.3602,.9447,-.7117;.2002,-1.3752,-.4439;1.814,.5201,-.6974;-2.7694,-.4696,-.6741;-2.2649,.312,-.3563;.7721,.0922,2.0479;.4642,-.7148,1.5981;-2.2052,-.7796,-1.3856;2.0472,1.9173,-.0965;-.158,-1.9887,.2685;-1.0896,-1.7479,.2993;-.941,1.4836,-.0859;-.5856,1.2254,.7764;2.4745,1.0595,-.1398; -457.11699603 294.42435835 -751.54135438 -1227.70101705 476.15966267 -911.59782066 454.48082463 2.00580040 29.999906626902 29.999906626902 59.999813253803 -30.011312025818 -2.679207495066 -32.690519520884 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 -525.6282 -525.1289 -525.1250 -525.1231 -525.0119 -524.0821 -25.7461 -25.3344 -24.9846 -24.9261 -24.8403 -22.9523 -11.3450 -11.0774 -10.8714 -10.8127 -10.7777 -8.7572 -8.0926 -7.6269 -7.5547 -7.3256 -6.5605 -5.5307 -5.1737 -5.1124 -5.0069 -4.8925 -4.0500 -3.9185 7.0779 8.3068 9.1058 9.5175 10.3963 10.9802 12.6549 12.9160 13.2782 14.4209 14.7672 26.0949 27.1067 27.6242 27.8619 28.9668 29.1564 29.9351 30.3456 30.6942 30.9548 31.1233 31.2536 32.0404 32.3243 33.0029 33.2225 34.4471 35.6530 36.4393 36.5359 37.3516 37.4843 37.7980 38.1264 40.0854 40.7600 42.8009 43.4076 43.8038 50.6006 52.1557 52.7946 52.9849 53.1146 53.2976 53.3948 53.7365 53.8506 53.8664 53.9724 54.2842 54.3981 54.5851 54.6770 54.9866 55.2728 55.3898 56.0028 56.3497 57.5359 57.9073 59.4144 59.8303 60.4996 71.8769 72.4661 73.2356 73.7638 73.8139 76.2739 78.1291 78.4863 80.9531 81.2390 82.1145 690.4684 694.7694 697.1727 698.4309 698.7111 702.7757 -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 -0.943240 0.412470 0.352733 0.426571 0.435215 0.440624 -0.889233 0.434954 -0.916293 0.419756 0.388754 0.379893 -0.913419 0.392549 -0.925822 0.404787 -0.900299 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 8.9432 0.5875 0.6473 0.5734 0.5648 0.5594 8.8892 0.5650 8.9163 0.5802 0.6112 0.6201 8.9134 0.6075 8.9258 0.5952 8.9003 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 -0.9432 0.4125 0.3527 0.4266 0.4352 0.4406 -0.8892 0.4350 -0.9163 0.4198 0.3888 0.3799 -0.9134 0.3925 -0.9258 0.4048 -0.9003 1.6004 0.8545 0.8500 0.8564 0.8457 0.8380 1.5927 0.8421 1.5857 0.8507 0.8401 0.8372 1.5927 0.8517 1.5956 0.8525 1.5887 1.6004 0.8545 0.8500 0.8564 0.8457 0.8380 1.5927 0.8421 1.5857 0.8507 0.8401 0.8372 1.5927 0.8517 1.5956 0.8525 1.5887 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8340 0.2321 0.2187 0.2398 0.7316 0.1255 0.6127 0.6223 0.5953 0.6831 0.8150 0.1641 0.7189 0.1348 0.8288 0.7864 0.7582 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006317575 -457.073982772793 0.20560 -0.25763 -0.05203 0.34052 -0.05207 0.28845 -1.63947 0.65610 -0.98337 1.02612 2.60819 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:.5901,-.1361,-1.3751;1.4886,.3967,1.467;.6794,-.2195,-2.3241;-.3609,.9446,-.711;.1986,-1.3756,-.4449;1.8136,.522,-.7001;-2.7673,-.4707,-.674;-2.2656,.3135,-.3585;.7697,.0944,2.0458;.4653,-.7157,1.5992;-2.2034,-.779,-1.3863;2.0481,1.9176,-.0968;-.1577,-1.9876,.2698;-1.0899,-1.7491,.2999;-.9403,1.4839,-.0844;-.585,1.2244,.7776;2.4732,1.0587,-.139; 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 294.5226728463 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 3.209e-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 0.011 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:.5901,-.1361,-1.3751;1.4886,.3967,1.467;.6794,-.2195,-2.3241;-.3609,.9446,-.711;.1986,-1.3756,-.4449;1.8136,.522,-.7001;-2.7673,-.4707,-.674;-2.2656,.3135,-.3585;.7697,.0944,2.0458;.4653,-.7157,1.5992;-2.2034,-.779,-1.3863;2.0481,1.9176,-.0968;-.1577,-1.9876,.2698;-1.0899,-1.7491,.2999;-.9403,1.4839,-.0844;-.585,1.2244,.7776;2.4732,1.0587,-.139; -457.11706796 294.52267285 -751.63974080 -1227.91078700 476.27104620 -911.59804543 454.48097747 2.00580022 29.999907695930 29.999907695930 59.999815391860 -30.011449088651 -2.679272369630 -32.690721458281 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 -525.6256 -525.1185 -525.1158 -525.1139 -525.0034 -524.0778 -25.7433 -25.3293 -24.9782 -24.9161 -24.8332 -22.9471 -11.3428 -11.0697 -10.8653 -10.8048 -10.7706 -8.7486 -8.0878 -7.6240 -7.5503 -7.3189 -6.5546 -5.5289 -5.1716 -5.1026 -4.9981 -4.8809 -4.0439 -3.9151 7.0872 8.3145 9.1127 9.5261 10.4089 10.9868 12.6595 12.9242 13.2828 14.4273 14.7696 26.1057 27.1145 27.6292 27.8708 28.9522 29.1590 29.9429 30.3464 30.6973 30.9572 31.1266 31.2608 32.0494 32.3349 33.0168 33.2314 34.4616 35.6668 36.4511 36.5412 37.3750 37.4888 37.8107 38.1268 40.0922 40.7641 42.7938 43.4175 43.7512 50.6092 52.1559 52.8037 52.9926 53.1184 53.3056 53.3966 53.7440 53.8562 53.8722 53.9774 54.2909 54.3958 54.5857 54.6882 54.9963 55.2814 55.3983 56.0076 56.3579 57.5458 57.9173 59.4338 59.8342 60.4924 71.8789 72.4788 73.2426 73.7735 73.8272 76.2846 78.1341 78.4838 80.9518 81.2332 82.1180 690.4778 694.7705 697.1747 698.4349 698.7101 702.7900 -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 -0.943068 0.412715 0.352490 0.426478 0.435185 0.440560 -0.889213 0.434962 -0.916361 0.419965 0.388714 0.379881 -0.913602 0.392700 -0.926288 0.405204 -0.900321 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 8.9431 0.5873 0.6475 0.5735 0.5648 0.5594 8.8892 0.5650 8.9164 0.5800 0.6113 0.6201 8.9136 0.6073 8.9263 0.5948 8.9003 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 -0.9431 0.4127 0.3525 0.4265 0.4352 0.4406 -0.8892 0.4350 -0.9164 0.4200 0.3887 0.3799 -0.9136 0.3927 -0.9263 0.4052 -0.9003 1.6004 0.8542 0.8501 0.8565 0.8457 0.8380 1.5928 0.8421 1.5861 0.8505 0.8402 0.8372 1.5926 0.8515 1.5953 0.8523 1.5886 1.6004 0.8542 0.8501 0.8565 0.8457 0.8380 1.5928 0.8421 1.5861 0.8505 0.8402 0.8372 1.5926 0.8515 1.5953 0.8523 1.5886 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8341 0.2317 0.2188 0.2399 0.7315 0.1253 0.6131 0.6223 0.5954 0.6832 0.8150 0.1641 0.7187 0.1348 0.8288 0.7863 0.7575 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006318785 -457.073988539649 0.20836 -0.25776 -0.04940 0.33764 -0.05178 0.28586 -1.64407 0.65925 -0.98483 1.02667 2.60958 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:.5892,-.1366,-1.3752;1.4902,.3941,1.4662;.6785,-.2203,-2.3241;-.3603,.9462,-.7099;.1951,-1.3767,-.4476;1.8127,.5231,-.7021;-2.768,-.4687,-.6793;-2.2654,.3122,-.3572;.7727,.0938,2.0477;.4617,-.7134,1.6002;-2.1983,-.7786,-1.3867;2.0479,1.918,-.0978;-.1557,-1.9865,.2714;-1.0887,-1.7512,.3035;-.94,1.4852,-.0836;-.587,1.2234,.7787;2.4719,1.0585,-.1392; 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 294.4809538769 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 3.209e-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 0.024 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:.5892,-.1366,-1.3752;1.4902,.3941,1.4662;.6785,-.2203,-2.3241;-.3603,.9462,-.7099;.1951,-1.3767,-.4476;1.8127,.5231,-.7021;-2.768,-.4687,-.6793;-2.2654,.3122,-.3572;.7727,.0938,2.0477;.4617,-.7134,1.6002;-2.1983,-.7786,-1.3867;2.0479,1.918,-.0978;-.1557,-1.9865,.2714;-1.0887,-1.7512,.3035;-.94,1.4852,-.0836;-.587,1.2234,.7787;2.4719,1.0585,-.1392; -457.11701509 294.48095388 -751.59796896 -1227.82378966 476.22582070 -911.59866608 454.48165099 2.00579861 29.999905098165 29.999905098165 59.999810196330 -30.011404130881 -2.679225939121 -32.690630070002 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 -525.6282 -525.1226 -525.1178 -525.1084 -525.0156 -524.0822 -25.7423 -25.3282 -24.9820 -24.9204 -24.8365 -22.9515 -11.3400 -11.0723 -10.8600 -10.8070 -10.7781 -8.7489 -8.0924 -7.6257 -7.5518 -7.3181 -6.5606 -5.5290 -5.1694 -5.1064 -5.0006 -4.8851 -4.0473 -3.9213 7.0810 8.3150 9.1057 9.5227 10.3936 10.9876 12.6515 12.9288 13.2793 14.4192 14.7638 26.1086 27.1137 27.6272 27.8634 28.9516 29.1494 29.9339 30.3443 30.6948 30.9493 31.1310 31.2621 32.0377 32.3315 33.0093 33.2329 34.4567 35.6649 36.4458 36.5240 37.3587 37.4844 37.8030 38.1275 40.1100 40.7582 42.7644 43.4075 43.7800 50.6116 52.1533 52.7993 52.9953 53.1138 53.3009 53.3986 53.7402 53.8553 53.8735 53.9685 54.2896 54.3878 54.5953 54.6866 54.9931 55.2777 55.3935 56.0004 56.3545 57.5226 57.9105 59.4307 59.8503 60.4848 71.8573 72.4922 73.2389 73.7753 73.8210 76.2853 78.1548 78.4661 80.9188 81.2054 82.1229 690.4774 694.7501 697.1868 698.4211 698.7083 702.7813 -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 -0.943005 0.412956 0.352491 0.426525 0.435175 0.440560 -0.889422 0.434720 -0.916761 0.419891 0.388687 0.379904 -0.912955 0.392361 -0.925898 0.404993 -0.900222 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 8.9430 0.5870 0.6475 0.5735 0.5648 0.5594 8.8894 0.5653 8.9168 0.5801 0.6113 0.6201 8.9130 0.6076 8.9259 0.5950 8.9002 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 -0.9430 0.4130 0.3525 0.4265 0.4352 0.4406 -0.8894 0.4347 -0.9168 0.4199 0.3887 0.3799 -0.9130 0.3924 -0.9259 0.4050 -0.9002 1.6006 0.8540 0.8501 0.8565 0.8457 0.8380 1.5922 0.8423 1.5856 0.8505 0.8404 0.8372 1.5931 0.8514 1.5957 0.8524 1.5888 1.6006 0.8540 0.8501 0.8565 0.8457 0.8380 1.5922 0.8423 1.5856 0.8505 0.8404 0.8372 1.5931 0.8514 1.5957 0.8524 1.5888 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8341 0.2313 0.2192 0.2398 0.7314 0.1253 0.6135 0.6220 0.5955 0.6837 0.8148 0.1638 0.7187 0.1348 0.8288 0.7871 0.7579 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006318100 -457.073984265074 0.20293 -0.25434 -0.05141 0.33028 -0.05018 0.28010 -1.64133 0.65789 -0.98344 1.02384 2.60240 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:.5873,-.1367,-1.3753;1.4901,.3945,1.4663;.677,-.2208,-2.3241;-.3612,.9473,-.7088;.197,-1.3758,-.445;1.8116,.5211,-.7008;-2.7649,-.4709,-.6789;-2.2668,.3142,-.3605;.7721,.0938,2.047;.4634,-.7146,1.6;-2.1958,-.7777,-1.3882;2.0463,1.9172,-.0986;-.1565,-1.9869,.2717;-1.0891,-1.75,.3029;-.94,1.4857,-.0815;-.586,1.2234,.7801;2.4718,1.0584,-.141; 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 294.5280098063 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 3.209e-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 0.817 sec Total time needed 0.821 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:.5873,-.1367,-1.3753;1.4901,.3945,1.4663;.677,-.2208,-2.3241;-.3612,.9473,-.7088;.197,-1.3758,-.445;1.8116,.5211,-.7008;-2.7649,-.4709,-.6789;-2.2668,.3142,-.3605;.7721,.0938,2.047;.4634,-.7146,1.6;-2.1958,-.7777,-1.3882;2.0463,1.9172,-.0986;-.1565,-1.9869,.2717;-1.0891,-1.75,.3029;-.94,1.4857,-.0815;-.586,1.2234,.7801;2.4718,1.0584,-.141; -457.11706689 294.52800981 -751.64507669 -1227.91949108 476.27441438 -911.59740014 454.48033325 2.00580165 29.999907382606 29.999907382606 59.999814765212 -30.011313833432 -2.679239872131 -32.690553705563 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 -525.6278 -525.1196 -525.1180 -525.1125 -525.0073 -524.0787 -25.7432 -25.3288 -24.9793 -24.9190 -24.8339 -22.9481 -11.3408 -11.0708 -10.8629 -10.8059 -10.7728 -8.7488 -8.0898 -7.6240 -7.5514 -7.3199 -6.5566 -5.5303 -5.1707 -5.1039 -4.9990 -4.8829 -4.0453 -3.9163 7.0853 8.3182 9.1108 9.5256 10.4025 10.9847 12.6458 12.9268 13.2812 14.4183 14.7691 26.1090 27.1138 27.6254 27.8690 28.9538 29.1557 29.9382 30.3459 30.6957 30.9522 31.1272 31.2629 32.0429 32.3325 33.0130 33.2324 34.4622 35.6649 36.4444 36.5261 37.3743 37.4922 37.8109 38.1338 40.1081 40.7719 42.7732 43.4153 43.7667 50.6110 52.1503 52.8000 52.9930 53.1175 53.3042 53.3965 53.7410 53.8566 53.8722 53.9748 54.2892 54.3913 54.5892 54.6886 54.9937 55.2771 55.3953 56.0065 56.3561 57.5346 57.9159 59.4388 59.8412 60.4927 71.8531 72.4839 73.2337 73.7717 73.8225 76.2819 78.1375 78.4562 80.9383 81.2127 82.1207 690.4783 694.7484 697.1799 698.4348 698.6954 702.7792 -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 -0.943090 0.412771 0.352488 0.426455 0.435199 0.440549 -0.889244 0.434766 -0.916513 0.419935 0.388800 0.379940 -0.913378 0.392674 -0.926112 0.405124 -0.900364 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 8.9431 0.5872 0.6475 0.5735 0.5648 0.5595 8.8892 0.5652 8.9165 0.5801 0.6112 0.6201 8.9134 0.6073 8.9261 0.5949 8.9004 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 -0.9431 0.4128 0.3525 0.4265 0.4352 0.4405 -0.8892 0.4348 -0.9165 0.4199 0.3888 0.3799 -0.9134 0.3927 -0.9261 0.4051 -0.9004 1.6005 0.8541 0.8501 0.8566 0.8457 0.8380 1.5928 0.8422 1.5859 0.8505 0.8404 0.8372 1.5929 0.8513 1.5954 0.8524 1.5886 1.6005 0.8541 0.8501 0.8566 0.8457 0.8380 1.5928 0.8422 1.5859 0.8505 0.8404 0.8372 1.5929 0.8513 1.5954 0.8524 1.5886 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8341 0.2311 0.2190 0.2398 0.7316 0.1252 0.6138 0.6220 0.5955 0.6840 0.8146 0.1634 0.7185 0.1350 0.8288 0.7866 0.7576 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006320161 -457.073989274937 0.20336 -0.25634 -0.05299 0.33544 -0.05129 0.28415 -1.64130 0.65844 -0.98286 1.02448 2.60402 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:.5838,-.1374,-1.3754;1.4894,.3967,1.4678;.6737,-.2225,-2.3242;-.3647,.9476,-.7073;.1991,-1.3746,-.441;1.8093,.5211,-.7031;-2.765,-.4683,-.6868;-2.2661,.3126,-.3597;.7694,.0943,2.0452;.4689,-.7181,1.6;-2.1877,-.7768,-1.3887;2.0457,1.916,-.099;-.1571,-1.9871,.2736;-1.0897,-1.7501,.3024;-.9398,1.4874,-.0782;-.5831,1.2248,.7823;2.4702,1.0568,-.1427; 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 294.5676939482 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 3.210e-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:.5838,-.1374,-1.3754;1.4894,.3967,1.4678;.6737,-.2225,-2.3242;-.3647,.9476,-.7073;.1991,-1.3746,-.441;1.8093,.5211,-.7031;-2.765,-.4683,-.6868;-2.2661,.3126,-.3597;.7694,.0943,2.0452;.4689,-.7181,1.6;-2.1877,-.7768,-1.3887;2.0457,1.916,-.099;-.1571,-1.9871,.2736;-1.0897,-1.7501,.3024;-.9398,1.4874,-.0782;-.5831,1.2248,.7823;2.4702,1.0568,-.1427; -457.11710604 294.56769395 -751.68479998 -1227.99691064 476.31211066 -911.59716151 454.48005547 2.00580235 29.999913558240 29.999913558240 59.999827116481 -30.011272647083 -2.679241935909 -32.690514582991 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 -525.6230 -525.1214 -525.1189 -525.1134 -525.0140 -524.0795 -25.7387 -25.3333 -24.9835 -24.9159 -24.8390 -22.9479 -11.3338 -11.0719 -10.8698 -10.8046 -10.7759 -8.7481 -8.0893 -7.6236 -7.5561 -7.3223 -6.5568 -5.5250 -5.1773 -5.1046 -5.0020 -4.8845 -4.0460 -3.9171 7.0858 8.3195 9.1103 9.5360 10.4076 10.9770 12.6475 12.9181 13.2795 14.4143 14.7652 26.1106 27.1152 27.6198 27.8760 28.9460 29.1535 29.9405 30.3535 30.6930 30.9428 31.1268 31.2700 32.0444 32.3294 33.0170 33.2335 34.4643 35.6679 36.4452 36.5200 37.3891 37.4805 37.8145 38.1362 40.1433 40.7842 42.7710 43.4243 43.7047 50.6107 52.1495 52.7985 52.9859 53.1151 53.3072 53.4034 53.7455 53.8527 53.8701 53.9706 54.2970 54.3972 54.5754 54.6889 54.9947 55.2719 55.3925 56.0021 56.3576 57.5385 57.9138 59.4557 59.8352 60.4881 71.8419 72.4793 73.2419 73.7729 73.8134 76.2791 78.1190 78.4424 80.9494 81.2102 82.1044 690.4802 694.7382 697.1678 698.4315 698.6922 702.7765 -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 -0.943138 0.412658 0.352545 0.426342 0.435346 0.440433 -0.889446 0.434628 -0.916277 0.420186 0.388880 0.379979 -0.913299 0.392550 -0.926317 0.405331 -0.900400 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 8.9431 0.5873 0.6475 0.5737 0.5647 0.5596 8.8894 0.5654 8.9163 0.5798 0.6111 0.6200 8.9133 0.6075 8.9263 0.5947 8.9004 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 -0.9431 0.4127 0.3525 0.4263 0.4353 0.4404 -0.8894 0.4346 -0.9163 0.4202 0.3889 0.3800 -0.9133 0.3925 -0.9263 0.4053 -0.9004 1.6005 0.8541 0.8501 0.8567 0.8456 0.8382 1.5924 0.8423 1.5866 0.8503 0.8407 0.8372 1.5929 0.8514 1.5952 0.8524 1.5885 1.6005 0.8541 0.8501 0.8567 0.8456 0.8382 1.5924 0.8423 1.5866 0.8503 0.8407 0.8372 1.5929 0.8514 1.5952 0.8524 1.5885 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8340 0.2305 0.2192 0.2398 0.7317 0.1251 0.6145 0.6217 0.5956 0.6845 0.8141 0.1630 0.7183 0.1350 0.8287 0.7869 0.7572 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006322570 -457.073988278078 0.22275 -0.25769 -0.03494 0.33000 -0.05058 0.27942 -1.62682 0.65793 -0.96889 1.00898 2.56464 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:.5821,-.1378,-1.3755;1.4893,.3961,1.4666;.6722,-.2231,-2.3243;-.3642,.9498,-.7057;.1967,-1.3752,-.4426;1.808,.5206,-.7036;-2.7617,-.4704,-.6881;-2.268,.3144,-.3629;.773,.0925,2.048;.4665,-.7165,1.6006;-2.1832,-.7754,-1.3905;2.0448,1.9155,-.1001;-.1559,-1.9862,.2751;-1.0891,-1.7519,.3048;-.9399,1.4885,-.0766;-.5837,1.2249,.7838;2.4694,1.0564,-.1439; 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 294.5620137042 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 3.210e-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 0.014 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 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:.5821,-.1378,-1.3755;1.4893,.3961,1.4666;.6722,-.2231,-2.3243;-.3642,.9498,-.7057;.1967,-1.3752,-.4426;1.808,.5206,-.7036;-2.7617,-.4704,-.6881;-2.268,.3144,-.3629;.773,.0925,2.048;.4665,-.7165,1.6006;-2.1832,-.7754,-1.3905;2.0448,1.9155,-.1001;-.1559,-1.9862,.2751;-1.0891,-1.7519,.3048;-.9399,1.4885,-.0766;-.5837,1.2249,.7838;2.4694,1.0564,-.1439; -457.11709329 294.56201370 -751.67910700 -1227.98535449 476.30624749 -911.59763980 454.48054651 2.00580123 29.999912600190 29.999912600190 59.999825200380 -30.011295370892 -2.679219442516 -32.690514813409 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 -525.6257 -525.1215 -525.1209 -525.1126 -525.0111 -524.0812 -25.7427 -25.3306 -24.9826 -24.9218 -24.8347 -22.9490 -11.3368 -11.0726 -10.8630 -10.8076 -10.7750 -8.7486 -8.0911 -7.6247 -7.5545 -7.3211 -6.5588 -5.5289 -5.1714 -5.1066 -5.0019 -4.8837 -4.0475 -3.9187 7.0847 8.3209 9.1102 9.5353 10.3977 10.9833 12.6347 12.9274 13.2792 14.4066 14.7663 26.1135 27.1147 27.6224 27.8740 28.9519 29.1534 29.9349 30.3500 30.6920 30.9435 31.1274 31.2736 32.0387 32.3296 33.0102 33.2349 34.4684 35.6647 36.4368 36.5064 37.3831 37.4869 37.8143 38.1388 40.1420 40.7869 42.7511 43.4180 43.7590 50.6131 52.1411 52.7956 52.9916 53.1161 53.3040 53.3992 53.7391 53.8537 53.8715 53.9728 54.2908 54.3872 54.5884 54.6859 54.9943 55.2713 55.3916 56.0026 56.3568 57.5328 57.9154 59.4549 59.8468 60.4925 71.8298 72.4959 73.2283 73.7732 73.8167 76.2781 78.1373 78.4311 80.9330 81.1894 82.1110 690.4802 694.7219 697.1851 698.4366 698.6780 702.7672 -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 -0.943137 0.412612 0.352503 0.426345 0.435320 0.440438 -0.889365 0.434589 -0.916643 0.420203 0.388947 0.379939 -0.913219 0.392688 -0.926082 0.405126 -0.900263 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 8.9431 0.5874 0.6475 0.5737 0.5647 0.5596 8.8894 0.5654 8.9166 0.5798 0.6111 0.6201 8.9132 0.6073 8.9261 0.5949 8.9003 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 -0.9431 0.4126 0.3525 0.4263 0.4353 0.4404 -0.8894 0.4346 -0.9166 0.4202 0.3889 0.3799 -0.9132 0.3927 -0.9261 0.4051 -0.9003 1.6005 0.8542 0.8501 0.8568 0.8455 0.8382 1.5927 0.8422 1.5859 0.8504 0.8409 0.8372 1.5931 0.8511 1.5952 0.8525 1.5887 1.6005 0.8542 0.8501 0.8568 0.8455 0.8382 1.5927 0.8422 1.5859 0.8504 0.8409 0.8372 1.5931 0.8511 1.5952 0.8525 1.5887 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8341 0.2301 0.2192 0.2397 0.7317 0.1251 0.6148 0.6216 0.5956 0.6851 0.8139 0.1624 0.7181 0.1353 0.8287 0.7870 0.7576 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006322599 -457.073992096342 0.20963 -0.25660 -0.04697 0.33625 -0.05195 0.28430 -1.63456 0.65762 -0.97694 1.01855 2.58896 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:.5821,-.1378,-1.3755;1.4893,.3961,1.4666;.6722,-.2231,-2.3243;-.3642,.9498,-.7057;.1967,-1.3752,-.4426;1.808,.5206,-.7036;-2.7617,-.4704,-.6881;-2.268,.3144,-.3629;.773,.0925,2.048;.4665,-.7165,1.6006;-2.1832,-.7754,-1.3905;2.0448,1.9155,-.1001;-.1559,-1.9862,.2751;-1.0891,-1.7519,.3048;-.9399,1.4885,-.0766;-.5837,1.2249,.7838;2.4694,1.0564,-.1439; 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 294.5620137042 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 3.210e-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 0.025 sec Total time needed 0.030 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:.5821,-.1378,-1.3755;1.4893,.3961,1.4666;.6722,-.2231,-2.3243;-.3642,.9498,-.7057;.1967,-1.3752,-.4426;1.808,.5206,-.7036;-2.7617,-.4704,-.6881;-2.268,.3144,-.3629;.773,.0925,2.048;.4665,-.7165,1.6006;-2.1832,-.7754,-1.3905;2.0448,1.9155,-.1001;-.1559,-1.9862,.2751;-1.0891,-1.7519,.3048;-.9399,1.4885,-.0766;-.5837,1.2249,.7838;2.4694,1.0564,-.1439; -457.11709589 294.56201370 -751.67910960 -1227.98548358 476.30637398 -911.59780273 454.48070684 2.00580088 29.999912601476 29.999912601476 59.999825202952 -30.011300028340 -2.679219631689 -32.690519660028 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 -525.6284 -525.1224 -525.1214 -525.1107 -525.0107 -524.0808 -25.7435 -25.3304 -24.9824 -24.9223 -24.8343 -22.9488 -11.3376 -11.0727 -10.8624 -10.8078 -10.7749 -8.7486 -8.0918 -7.6247 -7.5540 -7.3212 -6.5587 -5.5298 -5.1711 -5.1070 -5.0019 -4.8831 -4.0474 -3.9185 7.0847 8.3208 9.1103 9.5353 10.3975 10.9834 12.6344 12.9277 13.2793 14.4065 14.7665 26.1134 27.1147 27.6224 27.8738 28.9519 29.1536 29.9348 30.3496 30.6920 30.9435 31.1270 31.2737 32.0383 32.3297 33.0104 33.2350 34.4685 35.6646 36.4368 36.5062 37.3832 37.4868 37.8142 38.1389 40.1420 40.7869 42.7510 43.4180 43.7593 50.6131 52.1405 52.7953 52.9921 53.1161 53.3038 53.3986 53.7387 53.8537 53.8718 53.9730 54.2903 54.3870 54.5890 54.6859 54.9943 55.2714 55.3917 56.0027 56.3570 57.5325 57.9157 59.4547 59.8469 60.4927 71.8292 72.4965 73.2280 73.7732 73.8168 76.2783 78.1376 78.4307 80.9330 81.1894 82.1111 690.4802 694.7202 697.1864 698.4368 698.6771 702.7672 -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 -0.943129 0.412601 0.352500 0.426351 0.435319 0.440437 -0.889399 0.434604 -0.916621 0.420194 0.388965 0.379937 -0.913215 0.392688 -0.926098 0.405129 -0.900263 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 8.9431 0.5874 0.6475 0.5736 0.5647 0.5596 8.8894 0.5654 8.9166 0.5798 0.6110 0.6201 8.9132 0.6073 8.9261 0.5949 8.9003 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 -0.9431 0.4126 0.3525 0.4264 0.4353 0.4404 -0.8894 0.4346 -0.9166 0.4202 0.3890 0.3799 -0.9132 0.3927 -0.9261 0.4051 -0.9003 1.6005 0.8542 0.8501 0.8568 0.8455 0.8382 1.5927 0.8422 1.5860 0.8504 0.8409 0.8372 1.5931 0.8511 1.5952 0.8525 1.5887 1.6005 0.8542 0.8501 0.8568 0.8455 0.8382 1.5927 0.8422 1.5860 0.8504 0.8409 0.8372 1.5931 0.8511 1.5952 0.8525 1.5887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8341 0.2301 0.2192 0.2398 0.7317 0.1251 0.6148 0.6216 0.5956 0.6851 0.8139 0.1624 0.7181 0.1353 0.8287 0.7870 0.7576 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 10 7 14 8 9 9 12 11 16 12 13 14 15 -0.006322599 -457.073994693814 0.20963 -0.25648 -0.04685 0.33625 -0.05202 0.28423 -1.63456 0.65767 -0.97689 1.01848 2.58877