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:-1.5045,-.3537,-.37;-2.6127,-.6924,-1.1417;-1.1908,1.0196,-.6397;-1.8292,-.4687,1.0005;-.3597,-1.2032,-.6409;.0972,-.9398,-1.4568;1.5524,-2.5274,1.2462;.2879,1.977,.3267;-.5271,.1255,2.4357;2.8823,.5481,-.4297;2.3389,1.2164,.0378;1.2286,.1627,-2.6127;1.8997,.3077,-1.9113;2.695,-.2658,.0575;.5784,.8518,-2.4577;1.0498,2.1703,.887;.8751,1.6254,1.6788;1.5271,-1.5858,1.074;.7665,-1.4535,.428;.3474,.2594,2.8227;.8702,-.4356,2.3851; 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 674.8660835773 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 2.034e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.046 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:-1.5045,-.3537,-.37;-2.6127,-.6924,-1.1417;-1.1908,1.0196,-.6397;-1.8292,-.4687,1.0005;-.3597,-1.2032,-.6409;.0972,-.9398,-1.4568;1.5524,-2.5274,1.2462;.2879,1.977,.3267;-.5271,.1255,2.4357;2.8823,.5481,-.4297;2.3389,1.2164,.0378;1.2286,.1627,-2.6127;1.8997,.3077,-1.9113;2.695,-.2658,.0575;.5784,.8518,-2.4577;1.0498,2.1703,.887;.8751,1.6254,1.6788;1.5271,-1.5858,1.074;.7665,-1.4535,.428;.3474,.2594,2.8227;.8702,-.4356,2.3851; -781.18389727 674.86608358 -1456.04998085 -2443.10055386 987.05057301 -1557.74238254 776.55848527 2.00595630 46.000007656660 46.000007656660 92.000015313319 -49.183618716908 -4.183184064845 -53.366802781753 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 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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 -677.4255 -677.3457 -676.9100 -526.9298 -526.4501 -526.3503 -526.3368 -526.2930 -525.8282 -187.6318 -31.1421 -29.9629 -29.7227 -26.9899 -26.5795 -26.4921 -26.2305 -25.9919 -25.5216 -13.0644 -12.8914 -12.2021 -12.1763 -12.1345 -12.0316 -11.5170 -10.7789 -10.7152 -9.6164 -9.1398 -8.9401 -8.7340 -8.5446 -8.3562 -8.2576 -8.2450 -7.6388 -7.5319 -7.0894 -6.8045 -6.7335 -6.3311 -6.2496 -6.1536 -6.0362 -5.6855 6.2351 7.2679 8.2083 9.1824 9.4754 10.3285 10.9845 11.3851 11.7550 12.2134 12.3766 12.6232 12.8160 13.1620 14.6812 16.9857 17.1277 18.2510 19.2140 26.2002 26.5876 27.1373 27.4522 27.7599 28.4933 28.8451 29.3272 29.6666 30.0095 30.2606 31.0232 31.1165 31.5813 32.0433 32.5240 33.0091 33.1036 33.7189 33.9330 34.6098 34.6983 35.2083 35.3739 35.9316 36.3911 36.6673 36.9497 37.1376 37.6167 37.9341 38.2135 38.6060 39.2264 39.5934 40.1284 40.5207 40.9963 41.5109 41.5487 42.0264 42.4058 43.8300 45.3606 45.9457 46.7601 49.0077 50.0235 50.6197 51.2480 51.5357 51.7286 51.9178 51.9834 52.0620 52.1652 52.4558 52.5050 52.6539 52.6815 52.9923 53.0888 53.1543 53.2975 53.4704 53.9613 54.2045 55.1013 55.2031 56.0921 56.5858 57.0458 57.9613 58.2657 58.7226 59.5189 60.6488 66.8615 69.9551 70.2988 70.9342 71.5414 72.1344 72.7204 73.2275 73.8359 75.2992 77.2774 77.4541 77.7324 78.0176 78.5221 81.3969 88.1002 91.5894 93.0968 93.3004 274.7893 691.7194 695.0870 695.7603 697.9611 698.8758 700.7979 893.9493 895.3131 902.7364 -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 0.700113 -0.390490 -0.439612 -0.419523 -0.781748 0.448541 0.405620 0.437713 0.439250 -0.902434 0.438165 -0.880600 0.437906 0.428495 0.413540 -0.899297 0.434878 -0.895094 0.480979 -0.893413 0.437010 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 4.2999 9.3905 9.4396 9.4195 8.7817 0.5515 0.5944 0.5623 0.5608 8.9024 0.5618 8.8806 0.5621 0.5715 0.5865 8.8993 0.5651 8.8951 0.5190 8.8934 0.5630 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 0.7001 -0.3905 -0.4396 -0.4195 -0.7817 0.4485 0.4056 0.4377 0.4392 -0.9024 0.4382 -0.8806 0.4379 0.4285 0.4135 -0.8993 0.4349 -0.8951 0.4810 -0.8934 0.4370 3.6617 1.0124 0.9621 0.9817 1.8480 0.8117 0.8163 0.8205 0.8171 1.6340 0.8349 1.6347 0.8372 0.8288 0.8193 1.6378 0.8368 1.6445 0.7909 1.6448 0.8296 3.6617 1.0124 0.9621 0.9817 1.8480 0.8117 0.8163 0.8205 0.8171 1.6340 0.8349 1.6347 0.8372 0.8288 0.8193 1.6378 0.8368 1.6445 0.7909 1.6448 0.8296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9826 0.8246 0.8706 0.9109 0.6865 0.1942 0.1187 0.8125 0.7403 0.7441 0.6868 0.1560 0.7440 0.1496 0.6813 0.7967 0.6973 0.1424 0.5850 0.1198 0.7106 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008656270 -781.112980931859 17.37669 -17.01254 0.36415 0.87160 -1.62657 -0.75497 3.55671 -3.11496 0.44175 0.94749 2.40832 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:-1.5037,-.3525,-.3703;-2.6118,-.6905,-1.1419;-1.1893,1.0212,-.6396;-1.8288,-.4676,1;-.3584,-1.2015,-.6406;.0976,-.9389,-1.4571;1.5534,-2.528,1.246;.2845,1.9736,.3272;-.5264,.1265,2.4354;2.8801,.5485,-.4313;2.3376,1.2162,.0378;1.2271,.1614,-2.6127;1.9,.3028,-1.9124;2.6945,-.2658,.0557;.5809,.8545,-2.4579;1.0481,2.1664,.8856;.8722,1.6258,1.68;1.5279,-1.586,1.0753;.7684,-1.4517,.4281;.3469,.258,2.826;.8715,-.4341,2.386; 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 674.9948628968 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 2.031e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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 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:-1.5037,-.3525,-.3703;-2.6118,-.6905,-1.1419;-1.1893,1.0212,-.6396;-1.8288,-.4676,1;-.3584,-1.2015,-.6406;.0976,-.9389,-1.4571;1.5534,-2.528,1.246;.2845,1.9736,.3272;-.5264,.1265,2.4354;2.8801,.5485,-.4313;2.3376,1.2162,.0378;1.2271,.1614,-2.6127;1.9,.3028,-1.9124;2.6945,-.2658,.0557;.5809,.8545,-2.4579;1.0481,2.1664,.8856;.8722,1.6258,1.68;1.5279,-1.586,1.0753;.7684,-1.4517,.4281;.3469,.258,2.826;.8715,-.4341,2.386; -781.18395236 674.99486290 -1456.17881526 -2443.36227657 987.18346131 -1557.74178767 776.55783531 2.00595721 46.000003478300 46.000003478300 92.000006956601 -49.183661705277 -4.183236910221 -53.366898615497 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 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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 -677.4234 -677.3444 -676.9132 -526.9271 -526.4481 -526.3488 -526.3329 -526.2892 -525.8236 -187.6314 -31.1419 -29.9612 -29.7258 -26.9841 -26.5779 -26.4900 -26.2285 -25.9899 -25.5181 -13.0632 -12.8903 -12.2010 -12.1783 -12.1338 -12.0312 -11.5144 -10.7779 -10.7154 -9.6123 -9.1383 -8.9427 -8.7313 -8.5417 -8.3552 -8.2561 -8.2439 -7.6373 -7.5318 -7.0900 -6.8012 -6.7306 -6.3314 -6.2468 -6.1511 -6.0327 -5.6833 6.2385 7.2728 8.2086 9.1879 9.4832 10.3321 10.9846 11.3877 11.7561 12.2175 12.3780 12.6249 12.8220 13.1675 14.6859 16.9851 17.1240 18.2592 19.2148 26.1935 26.5918 27.1424 27.4553 27.7576 28.4917 28.8424 29.3234 29.6716 30.0074 30.2556 31.0229 31.1144 31.5774 32.0431 32.5341 33.0144 33.1010 33.7209 33.9435 34.6146 34.7076 35.2130 35.3833 35.9326 36.3938 36.6808 36.9566 37.1412 37.6305 37.9337 38.2178 38.6090 39.2294 39.5941 40.1274 40.5317 40.9946 41.5092 41.5457 42.0275 42.3993 43.8239 45.3634 45.9507 46.7608 49.0066 50.0227 50.6268 51.2433 51.5375 51.7351 51.9219 51.9885 52.0647 52.1668 52.4554 52.5034 52.6527 52.6823 52.9882 53.0950 53.1584 53.3008 53.4739 53.9686 54.2036 55.0980 55.2089 56.0935 56.5910 57.0592 57.9576 58.2756 58.7206 59.5260 60.6509 66.8611 69.9447 70.3166 70.9385 71.5481 72.1236 72.7277 73.2425 73.8279 75.3011 77.2949 77.4443 77.7356 78.0634 78.5258 81.3968 88.1048 91.5898 93.1001 93.3060 274.7896 691.7254 695.0957 695.7577 697.9662 698.8798 700.8057 893.9448 895.3201 902.7397 -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 0.700180 -0.390157 -0.439867 -0.419466 -0.781985 0.448779 0.405637 0.438081 0.439188 -0.902627 0.438509 -0.880629 0.438040 0.428379 0.413573 -0.899532 0.434607 -0.895196 0.480943 -0.893504 0.437046 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 4.2998 9.3902 9.4399 9.4195 8.7820 0.5512 0.5944 0.5619 0.5608 8.9026 0.5615 8.8806 0.5620 0.5716 0.5864 8.8995 0.5654 8.8952 0.5191 8.8935 0.5630 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 0.7002 -0.3902 -0.4399 -0.4195 -0.7820 0.4488 0.4056 0.4381 0.4392 -0.9026 0.4385 -0.8806 0.4380 0.4284 0.4136 -0.8995 0.4346 -0.8952 0.4809 -0.8935 0.4370 3.6615 1.0129 0.9619 0.9817 1.8478 0.8115 0.8163 0.8204 0.8172 1.6339 0.8346 1.6349 0.8371 0.8289 0.8192 1.6376 0.8370 1.6442 0.7910 1.6446 0.8296 3.6615 1.0129 0.9619 0.9817 1.8478 0.8115 0.8163 0.8204 0.8172 1.6339 0.8346 1.6349 0.8371 0.8289 0.8192 1.6376 0.8370 1.6442 0.7910 1.6446 0.8296 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9831 0.8236 0.8707 0.9110 0.6861 0.1942 0.1190 0.8125 0.7394 0.7441 0.6865 0.1561 0.7441 0.1496 0.6811 0.7968 0.6977 0.1423 0.5849 0.1197 0.7107 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008660145 -781.112975837701 17.37327 -17.00594 0.36733 0.86465 -1.61431 -0.74966 3.55603 -3.11981 0.43622 0.94191 2.39416 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:-1.5027,-.3503,-.3702;-2.6104,-.6876,-1.1419;-1.1882,1.0241,-.6389;-1.8282,-.4657,.9999;-.3567,-1.1985,-.6401;.0981,-.9361,-1.4575;1.5549,-2.5275,1.2467;.2818,1.9669,.3264;-.5274,.1242,2.4386;2.8789,.5485,-.4321;2.3333,1.2154,.0348;1.2277,.1591,-2.6127;1.9006,.3034,-1.9131;2.6943,-.2658,.0549;.582,.8534,-2.4608;1.0453,2.1642,.8838;.873,1.624,1.6791;1.529,-1.5854,1.0761;.77,-1.4503,.4285;.3461,.2576,2.828;.8709,-.4356,2.39; 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 675.1418074425 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 2.028e-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 0.015 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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8.2103 9.1914 9.4969 10.3354 10.9829 11.3893 11.7606 12.2174 12.3816 12.6273 12.8295 13.1749 14.6916 16.9839 17.1209 18.2669 19.2150 26.1948 26.5935 27.1424 27.4564 27.7594 28.4892 28.8394 29.3159 29.6739 30.0047 30.2561 31.0261 31.1178 31.5815 32.0449 32.5388 33.0233 33.1015 33.7183 33.9509 34.6186 34.7124 35.2174 35.3908 35.9376 36.3978 36.7000 36.9592 37.1404 37.6363 37.9320 38.2221 38.6125 39.2315 39.5940 40.1250 40.5289 41.0018 41.5127 41.5491 42.0268 42.4017 43.8058 45.3730 45.9431 46.7836 49.0023 50.0239 50.6325 51.2517 51.5395 51.7393 51.9240 51.9888 52.0664 52.1672 52.4576 52.5069 52.6534 52.6863 52.9862 53.0962 53.1585 53.3028 53.4724 53.9753 54.2045 55.1010 55.2092 56.0954 56.5986 57.0646 57.9640 58.2866 58.7172 59.5375 60.6505 66.8618 69.9351 70.3264 70.9586 71.5492 72.1329 72.7388 73.2677 73.8275 75.3026 77.2857 77.4618 77.7542 78.0599 78.5457 81.4004 88.1099 91.5897 93.1004 93.3120 274.7900 691.7409 695.0974 695.7681 697.9656 698.8981 700.8153 893.9387 895.3251 902.7409 -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 0.700220 -0.389797 -0.440150 -0.419411 -0.782226 0.449001 0.405560 0.438520 0.439152 -0.902757 0.438477 -0.880566 0.438134 0.428406 0.413532 -0.899927 0.434556 -0.895201 0.480947 -0.893385 0.436916 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 4.2998 9.3898 9.4401 9.4194 8.7822 0.5510 0.5944 0.5615 0.5608 8.9028 0.5615 8.8806 0.5619 0.5716 0.5865 8.8999 0.5654 8.8952 0.5191 8.8934 0.5631 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 0.7002 -0.3898 -0.4401 -0.4194 -0.7822 0.4490 0.4056 0.4385 0.4392 -0.9028 0.4385 -0.8806 0.4381 0.4284 0.4135 -0.8999 0.4346 -0.8952 0.4809 -0.8934 0.4369 3.6614 1.0134 0.9616 0.9818 1.8477 0.8113 0.8164 0.8203 0.8172 1.6339 0.8347 1.6351 0.8370 0.8289 0.8192 1.6375 0.8370 1.6441 0.7910 1.6446 0.8296 3.6614 1.0134 0.9616 0.9818 1.8477 0.8113 0.8164 0.8203 0.8172 1.6339 0.8347 1.6351 0.8370 0.8289 0.8192 1.6375 0.8370 1.6441 0.7910 1.6446 0.8296 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9836 0.8223 0.8709 0.9113 0.6856 0.1941 0.1194 0.8125 0.7381 0.7442 0.6861 0.1564 0.7441 0.1501 0.6807 0.7969 0.6981 0.1419 0.5850 0.1194 0.7110 0 1 0 2 0 3 0 4 4 5 4 18 5 11 6 17 7 15 8 19 9 10 9 12 9 13 10 15 11 12 11 14 15 16 16 19 17 18 17 20 19 20 -0.008664926 -781.112981238069 17.36528 -16.99993 0.36534 0.84194 -1.59773 -0.75579 3.55343 -3.12028 0.43315 0.94462 2.40103 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:-1.5015,-.3479,-.3696;-2.608,-.6854,-1.1426;-1.1878,1.0272,-.6382;-1.8281,-.4635,1.0003;-.355,-1.1952,-.6391;.0999,-.9327,-1.4567;1.5562,-2.5268,1.2464;.2786,1.9617,.3247;-.5276,.1232,2.4418;2.8775,.5485,-.4338;2.3309,1.2142,.0343;1.2288,.1583,-2.6152;1.8995,.3027,-1.9132;2.6961,-.266,.0545;.5824,.852,-2.4646;1.0424,2.1609,.8812;.8714,1.6221,1.6776;1.5301,-1.5848,1.0765;.7702,-1.4493,.4303;.3457,.2559,2.8317;.8704,-.4369,2.3931; 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 675.2230769121 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 2.025e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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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-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 0.700264 -0.389638 -0.440369 -0.419367 -0.782206 0.448929 0.405485 0.439016 0.439030 -0.902791 0.438607 -0.880537 0.438225 0.428371 0.413485 -0.900168 0.434319 -0.895177 0.480971 -0.893236 0.436787 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 4.2997 9.3896 9.4404 9.4194 8.7822 0.5511 0.5945 0.5610 0.5610 8.9028 0.5614 8.8805 0.5618 0.5716 0.5865 8.9002 0.5657 8.8952 0.5190 8.8932 0.5632 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 0.7003 -0.3896 -0.4404 -0.4194 -0.7822 0.4489 0.4055 0.4390 0.4390 -0.9028 0.4386 -0.8805 0.4382 0.4284 0.4135 -0.9002 0.4343 -0.8952 0.4810 -0.8932 0.4368 3.6613 1.0136 0.9615 0.9819 1.8476 0.8115 0.8164 0.8202 0.8173 1.6339 0.8346 1.6352 0.8370 0.8289 0.8191 1.6375 0.8371 1.6441 0.7910 1.6445 0.8297 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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:-1.5015,-.3479,-.3696;-2.608,-.6854,-1.1426;-1.1878,1.0272,-.6382;-1.8281,-.4635,1.0003;-.355,-1.1952,-.6391;.0999,-.9327,-1.4567;1.5562,-2.5268,1.2464;.2786,1.9617,.3247;-.5276,.1232,2.4418;2.8775,.5485,-.4338;2.3309,1.2142,.0343;1.2288,.1583,-2.6152;1.8995,.3027,-1.9132;2.6961,-.266,.0545;.5824,.852,-2.4646;1.0424,2.1609,.8812;.8714,1.6221,1.6776;1.5301,-1.5848,1.0765;.7702,-1.4493,.4303;.3457,.2559,2.8317;.8704,-.4369,2.3931; 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 675.2230769121 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 2.025e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 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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