Orca 5.0.4 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9028,-1.1959,.2634;.7125,-2.0505,1.3679;1.593,-1.9068,-.7399;-.3464,-.8083,-.2424;1.6263,.0078,.6513;2.5027,-.2035,.9835;-1.1714,1.9439,1.4649;1.3585,-1.1334,-2.4058;-1.8998,2.0408,.7864;-1.4245,2.1864,-.3535;.0111,1.4671,2.5051;.6753,1.0481,1.933;-2.4125,1.1964,.8564;-.3655,.732,3.0088;1.2019,-.547,-3.163;1.6359,-.9485,-3.918;1.5821,1.8788,-1.4139;1.7038,1.3019,-2.1785;1.7016,1.2866,-.6476;-2.9217,-.4376,1.0538;-2.634,-.6877,1.944;-2.2707,-.8671,.4888;-1.4716,.2909,-3.019;-1.899,-.4149,-2.529;-.5682,-.0354,-3.1876;-.9773,2.3318,-1.4124;.0283,2.2594,-1.3911;-1.2731,1.6087,-2.0335;-1.1495,-1.1428,3.233;-1.1922,-1.6513,4.0446;-.5144,-1.5966,2.6574; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1112.0844440074 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 1.983e-02 Time for diagonalization 0.020 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 0.033 sec 0 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 4 211.8008096 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-11.9898 -11.8874 -11.7227 -11.3251 -11.0460 -10.8634 -10.5240 -10.4805 -10.3401 -10.2976 -10.2492 -10.0679 2.0587 2.6653 3.3924 3.5407 4.6530 4.8189 5.3668 5.7542 6.3204 6.4577 6.6799 7.2727 7.4738 7.9022 8.2484 8.4812 8.5726 9.1757 9.5607 9.6507 10.6634 10.8333 12.2893 12.9847 13.8105 14.8346 20.2069 20.8647 22.5284 22.5894 23.3046 23.4367 23.8035 23.8938 24.1998 24.5572 24.6526 24.9896 25.0513 25.2503 25.3146 26.0348 26.1609 26.6903 26.7246 26.9129 27.0878 27.2571 27.5864 27.8190 28.3536 29.0713 29.4149 29.6039 29.7636 30.0124 30.3637 30.5451 31.0091 31.4603 31.7972 31.9864 32.2811 32.6490 32.9085 33.0545 33.2195 33.4041 33.8040 34.0271 34.2787 34.5932 35.0710 35.5696 35.6299 35.9869 36.3709 36.6995 36.9311 37.2117 37.7621 38.1738 39.3198 39.5138 40.2136 41.0224 41.1147 41.9514 45.1226 45.9595 46.1597 47.0310 47.2235 47.2617 47.4634 47.5394 47.6573 47.7939 47.8078 47.8505 47.9219 47.9696 48.0002 48.1213 48.2480 48.3101 48.4732 48.5628 48.6106 48.6400 48.7484 48.9313 49.0594 49.2257 50.0309 50.2090 50.7398 51.1369 51.3140 51.8866 52.0757 52.6098 52.8721 52.9843 53.7717 54.1028 54.3520 54.7326 55.8863 56.2841 62.4166 65.5782 65.9335 66.1333 67.1063 67.3886 67.5417 68.4162 68.4874 68.5976 70.9992 71.2329 72.0164 72.1239 72.9777 73.5202 73.6037 73.7385 73.8446 74.4704 75.8248 76.9984 80.9822 84.4480 87.7162 88.8689 88.9806 270.4135 688.0253 688.5231 691.1573 691.8999 692.2858 693.0267 694.7099 696.2849 698.4865 890.4440 890.9255 899.0097 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.724129 -0.399928 -0.400473 -0.410720 -0.746645 0.445519 0.474684 0.476959 -0.909287 0.508921 -0.877404 0.457283 0.467139 0.439890 -0.871177 0.439062 -0.875123 0.438656 0.466016 -0.860108 0.447061 0.439044 -0.853308 0.430959 0.458481 -0.904805 0.481879 0.479648 -0.871446 0.436234 0.468861 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2759 9.3999 9.4005 9.4107 8.7466 0.5545 0.5253 0.5230 8.9093 0.4911 8.8774 0.5427 0.5329 0.5601 8.8712 0.5609 8.8751 0.5613 0.5340 8.8601 0.5529 0.5610 8.8533 0.5690 0.5415 8.9048 0.5181 0.5204 8.8714 0.5638 0.5311 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7241 -0.3999 -0.4005 -0.4107 -0.7466 0.4455 0.4747 0.4770 -0.9093 0.5089 -0.8774 0.4573 0.4671 0.4399 -0.8712 0.4391 -0.8751 0.4387 0.4660 -0.8601 0.4471 0.4390 -0.8533 0.4310 0.4585 -0.9048 0.4819 0.4796 -0.8714 0.4362 0.4689 3.6200 1.0160 1.0152 0.9961 1.8950 0.7789 0.8042 0.7849 1.6646 0.7489 1.6813 0.8058 0.8109 0.8177 1.6813 0.7905 1.6885 0.8136 0.8004 1.6922 0.8113 0.8106 1.6968 0.7984 0.8081 1.6694 0.7977 0.7991 1.6745 0.7930 0.7923 3.6200 1.0160 1.0152 0.9961 1.8950 0.7789 0.8042 0.7849 1.6646 0.7489 1.6813 0.8058 0.8109 0.8177 1.6813 0.7905 1.6885 0.8136 0.8004 1.6922 0.8113 0.8106 1.6968 0.7984 0.8081 1.6694 0.7977 0.7991 1.6745 0.7930 0.7923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8807 0.8798 0.8832 0.8634 0.7710 0.1012 0.1159 0.6116 0.1904 0.6786 0.3475 0.6384 0.3978 0.7006 0.7344 0.1698 0.7883 0.1150 0.7476 0.6802 0.2059 0.7304 0.7519 0.7918 0.6901 0.1816 0.5896 0.6140 0.7909 0.6880 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013883978 -1010.462900065679 -6.93943 7.81630 0.87687 11.24434 -12.90453 -1.66019 -1.54412 1.57645 0.03233 1.87782 4.77303 Orca 5.0.4 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9029,-1.1965,.2635;.7125,-2.0514,1.3678;1.593,-1.9075,-.7398;-.3461,-.8084,-.2426;1.6263,.007,.6516;2.5029,-.2045,.9832;-1.1709,1.9449,1.4644;1.3565,-1.1344,-2.4054;-1.8998,2.0415,.7865;-1.4252,2.1857,-.3534;.0113,1.4672,2.5048;.6758,1.0476,1.9336;-2.4132,1.1974,.8577;-.3636,.7332,3.0115;1.204,-.5459,-3.1619;1.6364,-.9487,-3.9169;1.5816,1.8799,-1.4143;1.7032,1.3026,-2.1786;1.701,1.2881,-.6478;-2.9226,-.4354,1.0535;-2.6326,-.6876,1.9423;-2.2759,-.8673,.4858;-1.4707,.2901,-3.0179;-1.8991,-.416,-2.5291;-.5676,-.0369,-3.1864;-.9781,2.3318,-1.4125;.0275,2.2601,-1.391;-1.2732,1.6084,-2.0338;-1.1473,-1.1429,3.2319;-1.1937,-1.6523,4.0427;-.511,-1.5962,2.6574; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1112.0782241190 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 1.983e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 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 4 211.8008096 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9028,-1.1975,.2637;.712,-2.0525,1.368;1.5926,-1.9089,-.7393;-.346,-.8088,-.2427;1.6264,.0056,.6522;2.5034,-.2063,.9826;-1.1705,1.9453,1.4644;1.3598,-1.1336,-2.4038;-1.8997,2.0418,.787;-1.4261,2.1853,-.3527;.013,1.4683,2.5048;.6764,1.0473,1.9331;-2.4133,1.1976,.8583;-.3621,.7354,3.0127;1.2032,-.5477,-3.1614;1.6381,-.9491,-3.9156;1.5808,1.8817,-1.4141;1.703,1.3044,-2.1784;1.7007,1.29,-.6478;-2.9252,-.4333,1.0542;-2.6297,-.6854,1.9412;-2.2828,-.8658,.4825;-1.4708,.2889,-3.017;-1.8988,-.4177,-2.5287;-.5673,-.0372,-3.1853;-.9796,2.3314,-1.4126;.026,2.2611,-1.3913;-1.2738,1.607,-2.0333;-1.1448,-1.1431,3.2308;-1.1952,-1.655,4.0396;-.5085,-1.5956,2.6557; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.9840709520 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 1.982e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 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 4 211.8008096 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0.7489 1.6811 0.8058 0.8107 0.8175 1.6811 0.7905 1.6887 0.8135 0.8005 1.6928 0.8114 0.8104 1.6968 0.7985 0.8080 1.6693 0.7977 0.7990 1.6738 0.7931 0.7921 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8798 0.8797 0.8838 0.8641 0.7711 0.1013 0.1153 0.6118 0.1902 0.6784 0.3481 0.6378 0.3973 0.7005 0.7347 0.1702 0.7884 0.1150 0.7477 0.6810 0.2055 0.7300 0.7529 0.7919 0.6900 0.1816 0.5901 0.6139 0.7910 0.6871 0 1 0 2 0 3 0 4 4 5 4 11 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013878341 -1010.462926791749 -6.94118 7.81233 0.87114 11.25508 -12.91695 -1.66187 -1.55118 1.57674 0.02557 1.87652 4.76974 Orca 5.0.4 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9028,-1.1975,.2637;.712,-2.0525,1.368;1.5926,-1.9089,-.7393;-.346,-.8088,-.2427;1.6264,.0056,.6522;2.5034,-.2063,.9826;-1.1705,1.9453,1.4644;1.3598,-1.1336,-2.4038;-1.8997,2.0418,.787;-1.4261,2.1853,-.3527;.013,1.4683,2.5048;.6764,1.0473,1.9331;-2.4133,1.1976,.8583;-.3621,.7354,3.0127;1.2032,-.5477,-3.1614;1.6381,-.9491,-3.9156;1.5808,1.8817,-1.4141;1.703,1.3044,-2.1784;1.7007,1.29,-.6478;-2.9252,-.4333,1.0542;-2.6297,-.6854,1.9412;-2.2828,-.8658,.4825;-1.4708,.2889,-3.017;-1.8988,-.4177,-2.5287;-.5673,-.0372,-3.1853;-.9796,2.3314,-1.4126;.026,2.2611,-1.3913;-1.2738,1.607,-2.0333;-1.1448,-1.1431,3.2308;-1.1952,-1.655,4.0396;-.5085,-1.5956,2.6557; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1111.9840709520 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 1.982e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.031 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9028,-1.1975,.2637;.712,-2.0525,1.368;1.5926,-1.9089,-.7393;-.346,-.8088,-.2427;1.6264,.0056,.6522;2.5034,-.2063,.9826;-1.1705,1.9453,1.4644;1.3598,-1.1336,-2.4038;-1.8997,2.0418,.787;-1.4261,2.1853,-.3527;.013,1.4683,2.5048;.6764,1.0473,1.9331;-2.4133,1.1976,.8583;-.3621,.7354,3.0127;1.2032,-.5477,-3.1614;1.6381,-.9491,-3.9156;1.5808,1.8817,-1.4141;1.703,1.3044,-2.1784;1.7007,1.29,-.6478;-2.9252,-.4333,1.0542;-2.6297,-.6854,1.9412;-2.2828,-.8658,.4825;-1.4708,.2889,-3.017;-1.8988,-.4177,-2.5287;-.5673,-.0372,-3.1853;-.9796,2.3314,-1.4126;.026,2.2611,-1.3913;-1.2738,1.607,-2.0333;-1.1448,-1.1431,3.2308;-1.1952,-1.655,4.0396;-.5085,-1.5956,2.6557; -1010.56214713 1111.98407095 -2122.54621809 -3616.42769159 1493.88147350 -2014.97180374 1004.40965660 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