Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5903,-.0693,-.2182;-1.4724,-1.4727,-.0271;-.8433,.2914,-1.3554;-2.9376,.231,-.4043;-1.0276,.6447,.9267;-1.5783,.5029,1.6987;2.0395,.5062,.6258;-.1483,2.6119,1.7013;1.5306,-1.6419,1.0347;1.5928,-1.5881,-1.9957;.6792,-1.3111,-2.1196;2.2525,.9661,-1.1537;1.3601,1.3067,-1.2629;1.5771,-2.0172,-1.1152;2.1832,.0621,-1.5248;.511,2.9709,2.3017;1.1815,2.2807,2.3031;1.6726,.184,1.4724;.7107,.2999,1.3479;1.24,-2.4683,.6045;.2856,-2.3516,.5285; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.7463045570 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 2.178e-02 Time for diagonalization 0.018 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 0.032 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5903,-.0693,-.2182;-1.4724,-1.4727,-.0271;-.8433,.2914,-1.3554;-2.9376,.231,-.4043;-1.0276,.6447,.9267;-1.5783,.5029,1.6987;2.0395,.5062,.6258;-.1483,2.6119,1.7013;1.5306,-1.6419,1.0347;1.5928,-1.5881,-1.9957;.6792,-1.3111,-2.1196;2.2525,.9661,-1.1537;1.3601,1.3067,-1.2629;1.5771,-2.0172,-1.1152;2.1832,.0621,-1.5248;.511,2.9709,2.3017;1.1815,2.2807,2.3031;1.6726,.184,1.4724;.7107,.2999,1.3479;1.24,-2.4683,.6045;.2856,-2.3516,.5285; -781.17560247 658.74630456 -1439.92190703 -2410.07499761 970.15309058 -1557.76770697 776.59210449 2.00590207 46.000019777211 46.000019777211 92.000039554421 -49.182275204406 -4.177188980281 -53.359464184688 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.7548 -677.6690 -677.3940 -526.6580 -526.6463 -526.6261 -526.5552 -526.4654 -526.2096 -188.0464 -31.5503 -30.3357 -30.1667 -27.0018 -26.6228 -26.5956 -26.3498 -26.2323 -26.0628 -13.4269 -12.5021 -12.4168 -12.3436 -12.2811 -12.0199 -11.9035 -11.1872 -11.0957 -9.6807 -9.1777 -9.0686 -8.9847 -8.7538 -8.7040 -8.6016 -8.4313 -8.0571 -7.9443 -7.4900 -7.1841 -6.5619 -6.4798 -6.4155 -6.2758 -6.2026 -6.1139 6.1418 7.3016 7.9846 8.2195 8.9736 9.7272 10.2897 10.8799 11.2754 11.3689 12.0582 12.3436 12.4513 12.7342 14.3652 16.3881 16.7147 17.8369 18.9469 25.6003 26.6102 27.1653 27.3474 27.3725 28.3350 28.9415 29.2490 29.5964 29.8747 30.2327 30.4233 30.7538 31.0288 31.3011 31.8898 32.2518 32.4738 33.3824 33.7623 34.2263 34.3391 34.6395 35.2566 35.4511 35.6882 36.1539 36.7731 36.8554 37.0882 37.4827 38.0982 38.4165 38.8083 39.1085 39.2904 40.4286 40.7064 41.3673 41.5380 42.7276 43.2768 43.5129 43.9971 44.2140 45.7277 48.8964 50.0226 50.1922 50.6962 51.5417 51.5678 51.6179 51.7803 51.9895 52.0908 52.2832 52.3635 52.5390 52.5578 52.8011 52.8194 52.8542 52.9800 53.0587 53.3701 53.5474 53.6932 54.4672 55.1601 55.7360 56.6091 56.9605 57.5306 58.3111 59.3050 60.8254 66.2748 69.5134 69.5836 69.8603 70.8598 71.3623 71.9592 72.2766 73.4219 75.1584 76.4049 76.6254 76.8440 77.5441 77.8389 78.7873 87.7250 91.4437 92.6305 92.9212 274.6233 691.0760 693.4046 696.0156 696.1369 698.2402 699.2062 893.7499 894.9923 902.5713 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.698585 -0.426277 -0.417396 -0.395463 -0.741592 0.420973 0.432640 0.415997 0.435953 -0.884972 0.429553 -0.878051 0.423481 0.440019 0.439566 -0.878495 0.411771 -0.915007 0.443904 -0.891646 0.436455 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3014 9.4263 9.4174 9.3955 8.7416 0.5790 0.5674 0.5840 0.5640 8.8850 0.5704 8.8781 0.5765 0.5600 0.5604 8.8785 0.5882 8.9150 0.5561 8.8916 0.5635 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6986 -0.4263 -0.4174 -0.3955 -0.7416 0.4210 0.4326 0.4160 0.4360 -0.8850 0.4296 -0.8781 0.4235 0.4400 0.4396 -0.8785 0.4118 -0.9150 0.4439 -0.8916 0.4365 3.6664 0.9751 0.9815 1.0067 1.8837 0.7969 0.8391 0.8295 0.8353 1.6502 0.8129 1.6530 0.8142 0.8343 0.8334 1.5829 0.8359 1.6384 0.8259 1.6476 0.8191 3.6664 0.9751 0.9815 1.0067 1.8837 0.7969 0.8391 0.8295 0.8353 1.6502 0.8129 1.6530 0.8142 0.8343 0.8334 1.5829 0.8359 1.6384 0.8259 1.6476 0.8191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8639 0.8828 0.9733 0.8802 0.7876 0.1254 0.1417 0.6983 0.7818 0.1358 0.6999 0.7749 0.6828 0.1489 0.7860 0.6859 0.1530 0.7798 0.6861 0.7458 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008247360 -781.110214452757 15.66022 -16.26127 -0.60105 1.45982 -1.83599 -0.37616 4.81450 -4.72019 0.09431 0.71530 1.81815 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5904,-.0685,-.217;-1.4734,-1.4723,-.0267;-.841,.293,-1.3526;-2.9372,.2307,-.4056;-1.0311,.6462,.9286;-1.5813,.5042,1.7011;2.0394,.5044,.6279;-.1473,2.6153,1.6986;1.5342,-1.6398,1.0287;1.5934,-1.5917,-1.997;.6808,-1.3115,-2.1197;2.2521,.9645,-1.1524;1.3612,1.3085,-1.2653;1.5776,-2.0186,-1.115;2.1825,.0625,-1.5287;.5089,2.9683,2.3066;1.1823,2.2811,2.3002;1.6701,.1823,1.4739;.7089,.3006,1.3479;1.2416,-2.47,.6064;.2872,-2.3508,.5285; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.6424482448 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 2.178e-02 Time for diagonalization 0.018 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 0.032 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5904,-.0685,-.217;-1.4734,-1.4723,-.0267;-.841,.293,-1.3526;-2.9372,.2307,-.4056;-1.0311,.6462,.9286;-1.5813,.5042,1.7011;2.0394,.5044,.6279;-.1473,2.6153,1.6986;1.5342,-1.6398,1.0287;1.5934,-1.5917,-1.997;.6808,-1.3115,-2.1197;2.2521,.9645,-1.1524;1.3612,1.3085,-1.2653;1.5776,-2.0186,-1.115;2.1825,.0625,-1.5287;.5089,2.9683,2.3066;1.1823,2.2811,2.3002;1.6701,.1823,1.4739;.7089,.3006,1.3479;1.2416,-2.47,.6064;.2872,-2.3508,.5285; -781.17556362 658.64244824 -1439.81801187 -2409.86813745 970.05012558 -1557.76360872 776.58804510 2.00590727 46.000023087953 46.000023087953 92.000046175907 -49.181729500303 -4.177107941958 -53.358837442261 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 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7.2992 7.9765 8.2167 8.9711 9.7160 10.2829 10.8745 11.2767 11.3690 12.0587 12.3456 12.4324 12.7338 14.3631 16.3932 16.7191 17.8463 18.9528 25.6013 26.6043 27.1657 27.3451 27.3704 28.3308 28.9443 29.2482 29.5910 29.8724 30.2277 30.4263 30.7476 31.0193 31.3087 31.8926 32.2495 32.4717 33.3759 33.7426 34.2184 34.3419 34.6374 35.2558 35.4494 35.6833 36.1530 36.7684 36.8539 37.0852 37.4839 38.0993 38.4159 38.8079 39.1098 39.2850 40.4322 40.6962 41.3576 41.5491 42.7240 43.2786 43.5120 44.0088 44.1910 45.7579 48.8978 50.0265 50.2041 50.6983 51.5390 51.5667 51.6222 51.7788 51.9907 52.0945 52.2803 52.3558 52.5289 52.5595 52.7997 52.8300 52.8453 52.9786 53.0686 53.3657 53.5418 53.6890 54.4662 55.1551 55.7234 56.6205 56.9553 57.5245 58.3051 59.3241 60.8321 66.2941 69.5051 69.5895 69.8580 70.8552 71.3584 71.9294 72.2611 73.4089 75.1666 76.4171 76.6200 76.8367 77.5265 77.8194 78.7628 87.7265 91.4397 92.6300 92.9397 274.6262 691.0621 693.3915 696.0199 696.1238 698.2350 699.2023 893.7473 895.0029 902.5726 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.698203 -0.426403 -0.417678 -0.395180 -0.741458 0.421073 0.432679 0.416030 0.435883 -0.884801 0.429463 -0.877956 0.423506 0.439597 0.439390 -0.878422 0.411833 -0.914769 0.444237 -0.891503 0.436277 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3018 9.4264 9.4177 9.3952 8.7415 0.5789 0.5673 0.5840 0.5641 8.8848 0.5705 8.8780 0.5765 0.5604 0.5606 8.8784 0.5882 8.9148 0.5558 8.8915 0.5637 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6982 -0.4264 -0.4177 -0.3952 -0.7415 0.4211 0.4327 0.4160 0.4359 -0.8848 0.4295 -0.8780 0.4235 0.4396 0.4394 -0.8784 0.4118 -0.9148 0.4442 -0.8915 0.4363 3.6669 0.9749 0.9811 1.0070 1.8838 0.7969 0.8389 0.8294 0.8354 1.6502 0.8129 1.6529 0.8142 0.8348 0.8335 1.5830 0.8359 1.6389 0.8256 1.6478 0.8192 3.6669 0.9749 0.9811 1.0070 1.8838 0.7969 0.8389 0.8294 0.8354 1.6502 0.8129 1.6529 0.8142 0.8348 0.8335 1.5830 0.8359 1.6389 0.8256 1.6478 0.8192 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8639 0.8824 0.9737 0.8808 0.7875 0.1253 0.1412 0.6986 0.7819 0.1363 0.6995 0.7750 0.6829 0.1487 0.7860 0.6863 0.1534 0.7798 0.6859 0.7460 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008244151 -781.110229528063 15.66555 -16.25586 -0.59031 1.46848 -1.82347 -0.35499 4.79193 -4.71549 0.07644 0.69306 1.76161 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5902,-.0668,-.2152;-1.4734,-1.4711,-.0256;-.8367,.2954,-1.3482;-2.9363,.2307,-.4083;-1.0354,.6491,.9311;-1.5844,.507,1.7046;2.0368,.5038,.6265;-.15,2.6163,1.7018;1.534,-1.6378,1.0302;1.5936,-1.5943,-2.0006;.6811,-1.3141,-2.1215;2.2528,.9649,-1.155;1.3612,1.3078,-1.2683;1.5788,-2.0225,-1.1188;2.1846,.0615,-1.5276;.5117,2.9706,2.3034;1.1788,2.2777,2.3041;1.6684,.1804,1.4726;.7073,.3006,1.3491;1.2456,-2.468,.6046;.2901,-2.3532,.5293; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.5682003584 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 2.178e-02 Time for diagonalization 0.018 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 0.033 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 4 163.80260959999998 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7.2936 7.9777 8.2160 8.9693 9.7120 10.2813 10.8694 11.2784 11.3707 12.0560 12.3410 12.4287 12.7320 14.3560 16.4000 16.7231 17.8528 18.9580 25.6052 26.6118 27.1736 27.3439 27.3738 28.3315 28.9480 29.2478 29.6009 29.8691 30.2248 30.4200 30.7443 31.0179 31.3105 31.8953 32.2495 32.4826 33.3663 33.7427 34.2059 34.3432 34.6318 35.2439 35.4434 35.6809 36.1576 36.7672 36.8587 37.0811 37.4698 38.0984 38.4224 38.8109 39.1081 39.2774 40.4381 40.7089 41.3675 41.5622 42.7261 43.2890 43.5145 44.0095 44.2026 45.7296 48.8952 50.0340 50.2202 50.6920 51.5431 51.5702 51.6208 51.7713 51.9876 52.0969 52.2860 52.3614 52.5246 52.5623 52.7948 52.8296 52.8577 52.9807 53.0790 53.3617 53.5479 53.6927 54.4656 55.1579 55.7203 56.6216 56.9601 57.5100 58.3137 59.3259 60.8308 66.3216 69.4966 69.5886 69.8489 70.8446 71.3519 71.8818 72.2656 73.3838 75.1751 76.4442 76.6118 76.8452 77.5224 77.8091 78.7311 87.7384 91.4261 92.6310 92.9596 274.6352 691.0554 693.3919 696.0171 696.1145 698.2123 699.1865 893.7438 895.0139 902.5720 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.697968 -0.426714 -0.417944 -0.394785 -0.741100 0.420811 0.432803 0.416071 0.436168 -0.884871 0.429338 -0.877872 0.423673 0.439729 0.439263 -0.878438 0.411830 -0.914492 0.444303 -0.891695 0.435953 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3020 9.4267 9.4179 9.3948 8.7411 0.5792 0.5672 0.5839 0.5638 8.8849 0.5707 8.8779 0.5763 0.5603 0.5607 8.8784 0.5882 8.9145 0.5557 8.8917 0.5640 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6980 -0.4267 -0.4179 -0.3948 -0.7411 0.4208 0.4328 0.4161 0.4362 -0.8849 0.4293 -0.8779 0.4237 0.4397 0.4393 -0.8784 0.4118 -0.9145 0.4443 -0.8917 0.4360 3.6672 0.9744 0.9807 1.0074 1.8839 0.7971 0.8388 0.8294 0.8351 1.6499 0.8129 1.6531 0.8142 0.8345 0.8336 1.5829 0.8359 1.6394 0.8255 1.6474 0.8193 3.6672 0.9744 0.9807 1.0074 1.8839 0.7971 0.8388 0.8294 0.8351 1.6499 0.8129 1.6531 0.8142 0.8345 0.8336 1.5829 0.8359 1.6394 0.8255 1.6474 0.8193 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8639 0.8818 0.9742 0.8810 0.7876 0.1250 0.1413 0.6984 0.7818 0.1368 0.6988 0.7752 0.6831 0.1482 0.7857 0.6868 0.1530 0.7798 0.6861 0.7466 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008239643 -781.110237096571 15.64889 -16.24780 -0.59891 1.45069 -1.81245 -0.36176 4.79585 -4.69942 0.09643 0.70630 1.79527 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5902,-.0644,-.2129;-1.472,-1.4686,-.0232;-.8326,.2988,-1.3431;-2.9358,.2317,-.4111;-1.0394,.6514,.9348;-1.588,.5082,1.7081;2.0332,.5044,.6248;-.1495,2.6177,1.7006;1.5338,-1.6364,1.0303;1.5944,-1.5974,-2.0029;.6814,-1.3178,-2.1227;2.2538,.9637,-1.157;1.3618,1.3055,-1.2691;1.5814,-2.0233,-1.1202;2.1865,.0606,-1.5297;.5083,2.9686,2.3081;1.1795,2.2795,2.3027;1.6662,.1796,1.4707;.7048,.2982,1.3487;1.2482,-2.4671,.6032;.2926,-2.3548,.5284; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.5619590688 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 2.178e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 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 4 163.80260959999998 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895.0191 902.5790 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.697797 -0.426871 -0.418203 -0.394654 -0.740916 0.420856 0.432694 0.416270 0.436302 -0.884852 0.429135 -0.877805 0.423731 0.439821 0.439205 -0.878459 0.411784 -0.914430 0.444601 -0.891756 0.435748 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3022 9.4269 9.4182 9.3947 8.7409 0.5791 0.5673 0.5837 0.5637 8.8849 0.5709 8.8778 0.5763 0.5602 0.5608 8.8785 0.5882 8.9144 0.5554 8.8918 0.5643 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6978 -0.4269 -0.4182 -0.3947 -0.7409 0.4209 0.4327 0.4163 0.4363 -0.8849 0.4291 -0.8778 0.4237 0.4398 0.4392 -0.8785 0.4118 -0.9144 0.4446 -0.8918 0.4357 3.6674 0.9741 0.9803 1.0077 1.8841 0.7971 0.8390 0.8292 0.8350 1.6498 0.8130 1.6532 0.8143 0.8344 0.8336 1.5830 0.8358 1.6395 0.8252 1.6473 0.8194 3.6674 0.9741 0.9803 1.0077 1.8841 0.7971 0.8390 0.8292 0.8350 1.6498 0.8130 1.6532 0.8143 0.8344 0.8336 1.5830 0.8358 1.6395 0.8252 1.6473 0.8194 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8639 0.8814 0.9745 0.8814 0.7876 0.1249 0.1414 0.6984 0.7817 0.1371 0.6984 0.7757 0.6831 0.1478 0.7854 0.6872 0.1529 0.7800 0.6860 0.7470 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008238043 -781.110236621100 15.64123 -16.23744 -0.59621 1.43401 -1.79268 -0.35867 4.77804 -4.68504 0.09301 0.70197 1.78427 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.59,-.0605,-.2097;-1.4695,-1.4646,-.0198;-.8274,.3041,-1.3363;-2.935,.2338,-.4147;-1.0443,.655,.9402;-1.593,.5095,1.7127;2.0289,.5013,.6219;-.1527,2.6161,1.7048;1.5365,-1.6346,1.0248;1.5968,-1.6022,-2.0046;.6836,-1.3224,-2.1242;2.2539,.9612,-1.1583;1.3619,1.3015,-1.2721;1.5846,-2.0243,-1.1204;2.189,.0598,-1.5347;.5078,2.9706,2.3066;1.1771,2.2796,2.3055;1.6626,.1786,1.4687;.701,.2993,1.349;1.2508,-2.4683,.6029;.296,-2.3553,.5261; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.5678410217 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 2.177e-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 0.012 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 4 163.80260959999998 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7.2884 7.9822 8.2205 8.9655 9.7218 10.2777 10.8591 11.2757 11.3749 12.0679 12.3433 12.4253 12.7319 14.3814 16.4064 16.7204 17.8468 18.9625 25.6063 26.6199 27.1676 27.3357 27.3733 28.3318 28.9500 29.2449 29.6022 29.8712 30.2205 30.4268 30.7481 31.0095 31.3221 31.9090 32.2478 32.4871 33.3653 33.7314 34.2141 34.3540 34.6160 35.2433 35.4407 35.6747 36.1742 36.7690 36.8617 37.0871 37.4501 38.1014 38.4392 38.8140 39.1016 39.2803 40.4381 40.7292 41.3718 41.5562 42.7092 43.3165 43.5209 44.0154 44.2217 45.7401 48.9020 50.0414 50.2185 50.6972 51.5388 51.5703 51.6192 51.7629 51.9933 52.1024 52.2807 52.3555 52.5133 52.5610 52.7982 52.8336 52.8530 52.9790 53.0723 53.3541 53.5444 53.6947 54.4641 55.1589 55.7335 56.6220 56.9566 57.5127 58.3157 59.3248 60.8659 66.3480 69.4882 69.5808 69.8472 70.8575 71.3550 71.8401 72.2726 73.4044 75.1910 76.4737 76.6410 76.8639 77.5353 77.8075 78.7295 87.7406 91.4316 92.6379 92.9454 274.6416 691.0555 693.3975 696.0071 696.1363 698.1969 699.1917 893.7377 895.0202 902.5852 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.697818 -0.426865 -0.418388 -0.394599 -0.740798 0.420861 0.432881 0.416491 0.436287 -0.884594 0.428781 -0.877780 0.424027 0.439619 0.439013 -0.878618 0.411711 -0.914593 0.444924 -0.891769 0.435591 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3022 9.4269 9.4184 9.3946 8.7408 0.5791 0.5671 0.5835 0.5637 8.8846 0.5712 8.8778 0.5760 0.5604 0.5610 8.8786 0.5883 8.9146 0.5551 8.8918 0.5644 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6978 -0.4269 -0.4184 -0.3946 -0.7408 0.4209 0.4329 0.4165 0.4363 -0.8846 0.4288 -0.8778 0.4240 0.4396 0.4390 -0.8786 0.4117 -0.9146 0.4449 -0.8918 0.4356 3.6673 0.9741 0.9800 1.0078 1.8841 0.7971 0.8388 0.8292 0.8351 1.6496 0.8131 1.6534 0.8142 0.8347 0.8337 1.5828 0.8357 1.6394 0.8249 1.6474 0.8195 3.6673 0.9741 0.9800 1.0078 1.8841 0.7971 0.8388 0.8292 0.8351 1.6496 0.8131 1.6534 0.8142 0.8347 0.8337 1.5828 0.8357 1.6394 0.8249 1.6474 0.8195 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8640 0.8810 0.9746 0.8814 0.7876 0.1247 0.1415 0.6981 0.7812 0.1377 0.6980 0.7763 0.6831 0.1472 0.7848 0.6880 0.1532 0.7804 0.6859 0.7473 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008236541 -781.110231668055 15.62523 -16.22493 -0.59970 1.40221 -1.76247 -0.36026 4.75648 -4.66489 0.09158 0.70556 1.79340 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5888,-.0585,-.2083;-1.4683,-1.4625,-.0192;-.8256,.3077,-1.3338;-2.9336,.2355,-.4151;-1.0459,.6567,.9432;-1.5954,.5085,1.7148;2.0278,.5022,.621;-.1549,2.6153,1.7067;1.5369,-1.6353,1.0248;1.5984,-1.6036,-2.0056;.6855,-1.3238,-2.1259;2.2534,.9602,-1.1594;1.3606,1.2986,-1.2746;1.5851,-2.0276,-1.1222;2.1903,.0579,-1.534;.5061,2.971,2.3076;1.1767,2.2813,2.3046;1.6613,.1775,1.467;.7,.3024,1.3497;1.2521,-2.4685,.6016;.2968,-2.3566,.5255; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.5806335233 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 2.177e-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 0.023 sec Total time needed 0.029 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 4 163.80260959999998 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902.5867 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.697695 -0.426787 -0.418282 -0.394639 -0.740820 0.420858 0.432868 0.416609 0.436568 -0.884531 0.428644 -0.877856 0.424013 0.439782 0.439020 -0.878559 0.411555 -0.914746 0.445009 -0.891901 0.435501 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3023 9.4268 9.4183 9.3946 8.7408 0.5791 0.5671 0.5834 0.5634 8.8845 0.5714 8.8779 0.5760 0.5602 0.5610 8.8786 0.5884 8.9147 0.5550 8.8919 0.5645 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6977 -0.4268 -0.4183 -0.3946 -0.7408 0.4209 0.4329 0.4166 0.4366 -0.8845 0.4286 -0.8779 0.4240 0.4398 0.4390 -0.8786 0.4116 -0.9147 0.4450 -0.8919 0.4355 3.6675 0.9742 0.9802 1.0077 1.8841 0.7971 0.8388 0.8292 0.8349 1.6496 0.8130 1.6534 0.8144 0.8346 0.8337 1.5829 0.8358 1.6391 0.8249 1.6473 0.8195 3.6675 0.9742 0.9802 1.0077 1.8841 0.7971 0.8388 0.8292 0.8349 1.6496 0.8130 1.6534 0.8144 0.8346 0.8337 1.5829 0.8358 1.6391 0.8249 1.6473 0.8195 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8643 0.8812 0.9745 0.8811 0.7876 0.1246 0.1416 0.6980 0.7810 0.1377 0.6978 0.7767 0.6829 0.1471 0.7846 0.6881 0.1532 0.7806 0.6858 0.7475 0 1 0 2 0 3 0 4 4 5 4 18 6 11 6 17 7 15 8 17 8 19 9 10 9 13 9 14 11 12 11 14 13 19 15 16 17 18 19 20 -0.008234905 -781.110231859314 15.61471 -16.21460 -0.59990 1.38182 -1.74672 -0.36490 4.74813 -4.65642 0.09171 0.70812 1.79990 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.5888,-.0585,-.2083;-1.4683,-1.4625,-.0192;-.8256,.3077,-1.3338;-2.9336,.2355,-.4151;-1.0459,.6567,.9432;-1.5954,.5085,1.7148;2.0278,.5022,.621;-.1549,2.6153,1.7067;1.5369,-1.6353,1.0248;1.5984,-1.6036,-2.0056;.6855,-1.3238,-2.1259;2.2534,.9602,-1.1594;1.3606,1.2986,-1.2746;1.5851,-2.0276,-1.1222;2.1903,.0579,-1.534;.5061,2.971,2.3076;1.1767,2.2813,2.3046;1.6613,.1775,1.467;.7,.3024,1.3497;1.2521,-2.4685,.6016;.2968,-2.3566,.5255; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 658.5806335233 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 2.177e-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 0.021 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 4 163.80260959999998 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