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:-1.5151,-.2147,-.7529;-.9493,-.8971,-1.8503;-1.0958,1.1567,-.8211;-2.9029,-.233,-.8524;-1.0396,-.8346,.4706;-1.1561,-.2437,1.233;1.9413,1.2691,1.0194;2.0089,.896,-1.1824;.4145,-1.4245,.6208;-.8034,1.2998,2.3897;-1.0302,1.829,1.6215;2.0147,-.8574,-1.8247;1.0945,-.8661,-2.1159;.1703,1.1929,2.3258;1.9538,-1.2607,-.9403;1.7584,1.7159,-.7152;.7953,1.7132,-.7918;1.8926,.8941,1.9243;1.8917,-.0593,1.7697;1.3538,-1.7625,.7415;1.2699,-2.7119,.8547; 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 674.9618021339 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 2.035e-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 0.010 sec Total time needed 0.018 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:-1.5151,-.2147,-.7529;-.9493,-.8971,-1.8503;-1.0958,1.1567,-.8211;-2.9029,-.233,-.8524;-1.0396,-.8346,.4706;-1.1561,-.2437,1.233;1.9413,1.2691,1.0194;2.0089,.896,-1.1824;.4145,-1.4245,.6208;-.8034,1.2998,2.3897;-1.0302,1.829,1.6215;2.0147,-.8574,-1.8247;1.0945,-.8661,-2.1159;.1703,1.1929,2.3258;1.9538,-1.2607,-.9403;1.7584,1.7159,-.7152;.7953,1.7132,-.7918;1.8926,.8941,1.9243;1.8917,-.0593,1.7697;1.3538,-1.7625,.7415;1.2699,-2.7119,.8547; -781.18370821 674.96180213 -1456.14551034 -2443.27892701 987.13341667 -1557.74244418 776.55873598 2.00595573 45.999932719153 45.999932719153 91.999865438307 -49.183501039246 -4.183131794514 -53.366632833760 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 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6.2191 7.2885 8.1753 9.1328 9.4937 10.3470 10.9575 11.3912 11.7369 12.2016 12.3868 12.6506 12.8356 13.1805 14.6727 16.9860 17.1032 18.2654 19.2238 26.2132 26.5491 27.1657 27.4533 27.7568 28.5003 28.8278 29.3267 29.6726 30.0510 30.2473 30.9984 31.1115 31.5476 32.0196 32.5021 32.9638 33.0716 33.8038 33.9507 34.6014 34.6863 35.2213 35.3916 35.8987 36.4044 36.6684 36.9697 37.1296 37.6614 37.8385 38.2292 38.6428 39.2426 39.6045 40.1202 40.5182 40.9767 41.5338 41.6384 42.0223 42.4378 43.8848 45.3933 45.9525 46.7052 48.9897 50.0823 50.6542 51.2815 51.5564 51.7167 51.9292 51.9903 52.0709 52.1656 52.4350 52.4891 52.6327 52.6889 52.9329 53.0909 53.1605 53.3095 53.4666 53.9814 54.1940 55.0231 55.1799 56.0954 56.4430 57.0435 57.8123 58.2828 58.7212 59.5812 60.6875 66.8506 70.0145 70.3748 70.9950 71.5807 72.1161 72.7410 73.2339 73.6574 75.2619 77.2498 77.4746 77.7650 78.1040 78.5328 81.3936 88.1467 91.5554 93.1417 93.3147 274.8112 691.7350 695.0502 695.7684 698.0474 698.9013 700.7819 893.9828 895.3371 902.7540 -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 0.698622 -0.417879 -0.440195 -0.390245 -0.781042 0.448341 0.439234 0.434195 0.479441 -0.881272 0.414177 -0.893665 0.438050 0.438197 0.436019 -0.899897 0.439311 -0.901573 0.428817 -0.894403 0.405766 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 9.4179 9.4402 9.3902 8.7810 0.5517 0.5608 0.5658 0.5206 8.8813 0.5858 8.8937 0.5620 0.5618 0.5640 8.8999 0.5607 8.9016 0.5712 8.8944 0.5942 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 -0.4179 -0.4402 -0.3902 -0.7810 0.4483 0.4392 0.4342 0.4794 -0.8813 0.4142 -0.8937 0.4380 0.4382 0.4360 -0.8999 0.4393 -0.9016 0.4288 -0.8944 0.4058 3.6638 0.9832 0.9620 1.0127 1.8492 0.8114 0.8344 0.8370 0.7931 1.6341 0.8188 1.6426 0.8172 0.8367 0.8317 1.6387 0.8204 1.6345 0.8262 1.6443 0.8160 3.6638 0.9832 0.9620 1.0127 1.8492 0.8114 0.8344 0.8370 0.7931 1.6341 0.8188 1.6426 0.8172 0.8367 0.8317 1.6387 0.8204 1.6345 0.8262 1.6443 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8767 0.8191 0.9827 0.9113 0.6873 0.1944 0.1180 0.1525 0.6832 0.1405 0.6996 0.5872 0.7961 0.6814 0.7477 0.7071 0.1554 0.1252 0.7354 0.7489 0.8123 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008658246 -781.112879254838 15.29456 -14.91018 0.38437 0.22949 -1.08711 -0.85762 8.91806 -8.76822 0.14984 0.95169 2.41900 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:-1.5163,-.2145,-.7531;-.9505,-.8965,-1.8511;-1.0954,1.1566,-.82;-2.9041,-.231,-.853;-1.042,-.8364,.4695;-1.1586,-.247,1.2332;1.9425,1.2714,1.0192;2.0117,.895,-1.1756;.4162,-1.4232,.6088;-.8025,1.2922,2.3885;-1.0322,1.828,1.6255;2.0141,-.8534,-1.8243;1.0948,-.8679,-2.1183;.1722,1.1973,2.3259;1.9533,-1.2659,-.9438;1.7588,1.7188,-.7164;.7957,1.7123,-.7919;1.8936,.8947,1.9234;1.8954,-.0584,1.7672;1.3545,-1.7632,.7374;1.2662,-2.7076,.873; 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 674.9613411443 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 2.033e-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 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:-1.5163,-.2145,-.7531;-.9505,-.8965,-1.8511;-1.0954,1.1566,-.82;-2.9041,-.231,-.853;-1.042,-.8364,.4695;-1.1586,-.247,1.2332;1.9425,1.2714,1.0192;2.0117,.895,-1.1756;.4162,-1.4232,.6088;-.8025,1.2922,2.3885;-1.0322,1.828,1.6255;2.0141,-.8534,-1.8243;1.0948,-.8679,-2.1183;.1722,1.1973,2.3259;1.9533,-1.2659,-.9438;1.7588,1.7188,-.7164;.7957,1.7123,-.7919;1.8936,.8947,1.9234;1.8954,-.0584,1.7672;1.3545,-1.7632,.7374;1.2662,-2.7076,.873; -781.18374904 674.96134114 -1456.14509019 -2443.29480581 987.14971562 -1557.74295505 776.55920601 2.00595517 45.999934738339 45.999934738339 91.999869476678 -49.183688536150 -4.183164075521 -53.366852611671 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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7.2969 8.1799 9.1296 9.5057 10.3462 10.9649 11.3936 11.7417 12.2048 12.3889 12.6506 12.8422 13.1762 14.6913 16.9925 17.1016 18.2839 19.2322 26.2145 26.5459 27.1656 27.4515 27.7610 28.4959 28.8497 29.3095 29.6810 30.0516 30.2490 30.9979 31.1198 31.5679 32.0269 32.5046 32.9485 33.0868 33.7840 33.9548 34.6034 34.7050 35.2302 35.3909 35.9054 36.4064 36.6915 36.9679 37.1348 37.6742 37.8507 38.2281 38.6518 39.2473 39.6088 40.1280 40.5080 40.9784 41.5376 41.6052 42.0216 42.4267 43.8592 45.3674 45.9376 46.7200 49.0038 50.0888 50.6509 51.2911 51.5527 51.7212 51.9287 51.9832 52.0735 52.1651 52.4371 52.4929 52.6390 52.6915 52.9419 53.0744 53.1505 53.3093 53.4718 53.9951 54.2004 55.0456 55.1875 56.0984 56.4626 57.0374 57.8661 58.2780 58.7107 59.5788 60.6920 66.8659 70.0203 70.3842 70.9804 71.5746 72.1530 72.7394 73.2638 73.7172 75.2949 77.2299 77.4853 77.7689 78.0662 78.5661 81.3199 88.1469 91.5679 93.1453 93.3211 274.8095 691.7409 695.0364 695.7820 698.0248 698.9047 700.7828 893.9873 895.3469 902.7653 -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 0.698517 -0.418244 -0.440230 -0.390286 -0.781213 0.448973 0.438966 0.434431 0.479711 -0.881138 0.414107 -0.893491 0.438032 0.438446 0.436311 -0.900217 0.439293 -0.901664 0.428603 -0.894759 0.405852 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 4.3015 9.4182 9.4402 9.3903 8.7812 0.5510 0.5610 0.5656 0.5203 8.8811 0.5859 8.8935 0.5620 0.5616 0.5637 8.9002 0.5607 8.9017 0.5714 8.8948 0.5941 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 0.6985 -0.4182 -0.4402 -0.3903 -0.7812 0.4490 0.4390 0.4344 0.4797 -0.8811 0.4141 -0.8935 0.4380 0.4384 0.4363 -0.9002 0.4393 -0.9017 0.4286 -0.8948 0.4059 3.6640 0.9827 0.9620 1.0127 1.8495 0.8108 0.8347 0.8368 0.7929 1.6344 0.8187 1.6429 0.8171 0.8364 0.8313 1.6385 0.8205 1.6341 0.8266 1.6441 0.8160 3.6640 0.9827 0.9620 1.0127 1.8495 0.8108 0.8347 0.8368 0.7929 1.6344 0.8187 1.6429 0.8171 0.8364 0.8313 1.6385 0.8205 1.6341 0.8266 1.6441 0.8160 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8763 0.8192 0.9827 0.9118 0.6869 0.1944 0.1178 0.1527 0.6833 0.1405 0.6993 0.5867 0.7964 0.6816 0.7479 0.7069 0.1551 0.1249 0.7354 0.7489 0.8123 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008655335 -781.112912078555 15.30246 -14.91696 0.38550 0.22696 -1.08423 -0.85726 8.93148 -8.76351 0.16797 0.95484 2.42701 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:-1.5183,-.2135,-.7546;-.9537,-.8971,-1.8529;-1.0927,1.1564,-.8215;-2.9062,-.2252,-.8548;-1.0463,-.8375,.467;-1.1599,-.249,1.2321;1.9436,1.279,1.0195;2.012,.8947,-1.1751;.413,-1.4258,.6048;-.8023,1.2841,2.3917;-1.0294,1.8223,1.6295;2.0153,-.85,-1.8265;1.0962,-.8612,-2.1211;.1713,1.1826,2.3265;1.9537,-1.2745,-.9513;1.761,1.7197,-.7172;.7978,1.7149,-.7929;1.8979,.8977,1.922;1.8954,-.0546,1.7605;1.3544,-1.7634,.7233;1.2646,-2.6982,.9153; 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 674.8013707593 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 2.036e-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 0.015 sec Total time needed 0.028 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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7.2883 8.1826 9.1229 9.4924 10.3450 10.9847 11.3867 11.7485 12.2146 12.3855 12.6486 12.8409 13.1728 14.6775 17.0055 17.0968 18.2753 19.2308 26.1939 26.5478 27.1528 27.4695 27.7466 28.4906 28.8656 29.3162 29.6762 30.0324 30.2510 30.9831 31.1231 31.5852 32.0253 32.5180 32.9140 33.0825 33.7902 33.9581 34.6122 34.7188 35.2407 35.3738 35.9113 36.3926 36.7210 36.9429 37.1379 37.6637 37.8472 38.1978 38.6629 39.2471 39.6120 40.1289 40.4911 40.9641 41.5435 41.5513 42.0256 42.4226 43.8695 45.3789 45.9374 46.7188 49.0122 50.0954 50.6439 51.2907 51.5486 51.7244 51.9275 51.9777 52.0563 52.1623 52.4452 52.4920 52.6357 52.6973 52.9384 53.0760 53.1518 53.3063 53.4691 53.9894 54.1993 55.0657 55.1787 56.0958 56.4973 57.0356 57.9031 58.2516 58.7126 59.5627 60.6895 66.8866 70.0126 70.3848 70.9735 71.5721 72.1419 72.7182 73.2716 73.7377 75.2908 77.2678 77.4840 77.7949 78.1010 78.5380 81.2413 88.1598 91.5550 93.1416 93.3212 274.8077 691.7306 695.0373 695.7766 698.0128 698.9151 700.7608 893.9884 895.3449 902.7623 -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 0.698835 -0.418565 -0.440403 -0.390389 -0.780829 0.448546 0.439213 0.434646 0.479535 -0.880827 0.414365 -0.893567 0.437931 0.438027 0.437827 -0.900502 0.438996 -0.901439 0.427364 -0.894355 0.405590 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 4.3012 9.4186 9.4404 9.3904 8.7808 0.5515 0.5608 0.5654 0.5205 8.8808 0.5856 8.8936 0.5621 0.5620 0.5622 8.9005 0.5610 8.9014 0.5726 8.8944 0.5944 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 0.6988 -0.4186 -0.4404 -0.3904 -0.7808 0.4485 0.4392 0.4346 0.4795 -0.8808 0.4144 -0.8936 0.4379 0.4380 0.4378 -0.9005 0.4390 -0.9014 0.4274 -0.8944 0.4056 3.6635 0.9821 0.9617 1.0126 1.8498 0.8112 0.8345 0.8367 0.7929 1.6349 0.8185 1.6436 0.8169 0.8370 0.8295 1.6382 0.8207 1.6342 0.8279 1.6444 0.8162 3.6635 0.9821 0.9617 1.0126 1.8498 0.8112 0.8345 0.8367 0.7929 1.6349 0.8185 1.6436 0.8169 0.8370 0.8295 1.6382 0.8207 1.6342 0.8279 1.6444 0.8162 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8763 0.8192 0.9825 0.9119 0.6868 0.1946 0.1183 0.1528 0.6831 0.1411 0.6986 0.5867 0.7963 0.6817 0.7483 0.7065 0.1554 0.1238 0.7357 0.7491 0.8126 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008648573 -781.112934382624 15.30810 -14.92637 0.38173 0.21510 -1.07675 -0.86165 8.97510 -8.76900 0.20610 0.96469 2.45206 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:-1.5187,-.2136,-.7556;-.9555,-.8967,-1.8548;-1.092,1.156,-.8217;-2.9067,-.224,-.8552;-1.0466,-.8387,.4655;-1.1594,-.2504,1.2309;1.9456,1.2797,1.0193;2.0112,.8949,-1.1775;.4135,-1.4234,.6014;-.8014,1.2795,2.3926;-1.0308,1.8188,1.6319;2.0158,-.8517,-1.8264;1.0965,-.8581,-2.1206;.1727,1.1823,2.3269;1.9527,-1.2745,-.9506;1.7617,1.7188,-.7166;.7987,1.7167,-.794;1.8985,.8963,1.9208;1.8948,-.0554,1.7561;1.3535,-1.7609,.7281;1.2632,-2.6943,.9236; 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 674.8235577770 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 0.005 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 0.020 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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895.3497 902.7668 -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 0.698692 -0.418570 -0.440480 -0.390427 -0.780945 0.448726 0.439252 0.434492 0.479763 -0.880802 0.414291 -0.893311 0.437959 0.438111 0.437751 -0.900377 0.438960 -0.901939 0.427624 -0.894516 0.405747 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 4.3013 9.4186 9.4405 9.3904 8.7809 0.5513 0.5607 0.5655 0.5202 8.8808 0.5857 8.8933 0.5620 0.5619 0.5622 8.9004 0.5610 8.9019 0.5724 8.8945 0.5943 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 0.6987 -0.4186 -0.4405 -0.3904 -0.7809 0.4487 0.4393 0.4345 0.4798 -0.8808 0.4143 -0.8933 0.4380 0.4381 0.4378 -0.9004 0.4390 -0.9019 0.4276 -0.8945 0.4057 3.6637 0.9821 0.9616 1.0125 1.8498 0.8111 0.8344 0.8368 0.7927 1.6350 0.8184 1.6437 0.8169 0.8369 0.8296 1.6381 0.8207 1.6339 0.8280 1.6444 0.8161 3.6637 0.9821 0.9616 1.0125 1.8498 0.8111 0.8344 0.8368 0.7927 1.6350 0.8184 1.6437 0.8169 0.8369 0.8296 1.6381 0.8207 1.6339 0.8280 1.6444 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8763 0.8193 0.9825 0.9121 0.6865 0.1947 0.1185 0.1524 0.6834 0.1411 0.6988 0.5863 0.7964 0.6815 0.7483 0.7069 0.1556 0.1235 0.7359 0.7482 0.8125 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008650067 -781.112940955204 15.31064 -14.92992 0.38072 0.22306 -1.07329 -0.85023 8.97780 -8.77760 0.20020 0.95285 2.42195 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:-1.5193,-.2131,-.7588;-.9582,-.8947,-1.8596;-1.0906,1.1559,-.8228;-2.9075,-.2216,-.8574;-1.0474,-.8403,.4616;-1.1596,-.2527,1.2274;1.9491,1.2784,1.0167;2.0141,.8951,-1.1739;.4114,-1.4206,.6055;-.7992,1.2699,2.394;-1.0327,1.8126,1.637;2.0123,-.8507,-1.8272;1.0931,-.8611,-2.1216;.1761,1.1807,2.3277;1.9523,-1.2733,-.9517;1.7636,1.7222,-.7184;.8005,1.7176,-.7942;1.8991,.8928,1.9172;1.8924,-.0583,1.7477;1.3517,-1.7527,.7375;1.2663,-2.6846,.9376; 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 674.9363952444 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 2.032e-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 0.012 sec Total time needed 0.018 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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6.2360 7.2953 8.1686 9.1595 9.5106 10.3504 10.9746 11.4058 11.7434 12.2094 12.3929 12.6538 12.8467 13.1863 14.6923 17.0070 17.1005 18.2834 19.2341 26.1936 26.5625 27.1474 27.4733 27.7501 28.5057 28.8668 29.3131 29.6846 30.0396 30.2434 31.0215 31.1311 31.5747 32.0413 32.5264 32.9695 33.0738 33.7524 33.9717 34.5950 34.7261 35.2330 35.3902 35.9291 36.4012 36.7125 36.9466 37.1396 37.6628 37.8456 38.1885 38.6636 39.2477 39.6154 40.1612 40.5021 40.9784 41.5442 41.5714 42.0192 42.4364 43.8642 45.3730 45.9243 46.7203 49.0159 50.1070 50.6543 51.2959 51.5433 51.7140 51.9278 51.9828 52.0701 52.1519 52.4363 52.4913 52.6427 52.7040 52.9344 53.0643 53.1500 53.3140 53.4747 53.9940 54.1937 55.0864 55.1987 56.1026 56.5133 57.0535 57.9573 58.2410 58.7080 59.5882 60.6984 66.8832 70.0194 70.3708 70.9789 71.5450 72.1545 72.7573 73.2689 73.8034 75.2924 77.2394 77.4346 77.7726 78.1057 78.5643 81.3519 88.1648 91.5594 93.1546 93.3202 274.8141 691.7373 695.0576 695.7911 697.9850 698.9202 700.7978 893.9969 895.3535 902.7716 -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 0.698515 -0.418254 -0.440439 -0.390552 -0.781150 0.448993 0.438700 0.434392 0.479896 -0.880833 0.414189 -0.892950 0.438464 0.438289 0.437374 -0.900117 0.438990 -0.902839 0.428183 -0.894844 0.405994 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 4.3015 9.4183 9.4404 9.3906 8.7811 0.5510 0.5613 0.5656 0.5201 8.8808 0.5858 8.8930 0.5615 0.5617 0.5626 8.9001 0.5610 8.9028 0.5718 8.8948 0.5940 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 0.6985 -0.4183 -0.4404 -0.3906 -0.7811 0.4490 0.4387 0.4344 0.4799 -0.8808 0.4142 -0.8930 0.4385 0.4383 0.4374 -0.9001 0.4390 -0.9028 0.4282 -0.8948 0.4060 3.6640 0.9826 0.9615 1.0123 1.8497 0.8109 0.8348 0.8367 0.7926 1.6350 0.8184 1.6440 0.8166 0.8367 0.8297 1.6385 0.8207 1.6333 0.8281 1.6445 0.8160 3.6640 0.9826 0.9615 1.0123 1.8497 0.8109 0.8348 0.8367 0.7926 1.6350 0.8184 1.6440 0.8166 0.8367 0.8297 1.6385 0.8207 1.6333 0.8281 1.6445 0.8160 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8767 0.8196 0.9823 0.9120 0.6860 0.1954 0.1188 0.1524 0.6840 0.1405 0.6992 0.5856 0.7966 0.6811 0.7478 0.7082 0.1559 0.1222 0.7359 0.7461 0.8122 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008653891 -781.112943535286 15.31950 -14.93507 0.38443 0.21416 -1.06832 -0.85416 9.00459 -8.80215 0.20244 0.95831 2.43583 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:-1.5201,-.2127,-.7607;-.9602,-.8944,-1.8619;-1.0889,1.1555,-.8234;-2.9083,-.2191,-.859;-1.0492,-.842,.4592;-1.1609,-.2551,1.2257;1.9476,1.2793,1.0173;2.0148,.8972,-1.1776;.4109,-1.4182,.6033;-.7977,1.2642,2.3944;-1.0308,1.8109,1.6402;2.0101,-.8506,-1.8284;1.0904,-.8613,-2.1211;.1773,1.1728,2.3268;1.9524,-1.2729,-.953;1.7661,1.7231,-.7195;.8029,1.7197,-.7939;1.9004,.8909,1.9167;1.8908,-.06,1.7437;1.3518,-1.7479,.7403;1.2679,-2.6778,.955; 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 674.9418521653 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 0.018 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 0.034 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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6.2329 7.2895 8.1656 9.1719 9.5086 10.3478 10.9767 11.4118 11.7396 12.2152 12.3888 12.6547 12.8458 13.1833 14.6937 17.0044 17.0988 18.2852 19.2339 26.1872 26.5697 27.1352 27.4777 27.7554 28.5038 28.8606 29.3148 29.6855 30.0278 30.2435 31.0341 31.1311 31.5711 32.0439 32.5227 32.9897 33.0737 33.7376 33.9722 34.5885 34.7282 35.2252 35.3983 35.9346 36.4009 36.7164 36.9417 37.1402 37.6617 37.8415 38.1802 38.6642 39.2474 39.6150 40.1693 40.4981 40.9840 41.5433 41.5733 42.0209 42.4342 43.8685 45.3700 45.9290 46.7144 49.0226 50.1077 50.6519 51.2911 51.5450 51.7191 51.9278 51.9808 52.0697 52.1544 52.4353 52.4927 52.6397 52.7120 52.9314 53.0614 53.1479 53.3123 53.4747 53.9968 54.1922 55.0907 55.2061 56.1003 56.5212 57.0621 57.9880 58.2318 58.7134 59.5904 60.6977 66.8793 70.0249 70.3655 70.9875 71.5455 72.1549 72.7579 73.2621 73.7812 75.2845 77.2410 77.4207 77.7937 78.1074 78.5503 81.3300 88.1602 91.5633 93.1596 93.3155 274.8140 691.7311 695.0670 695.7904 697.9844 698.9266 700.7975 893.9987 895.3565 902.7760 -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 0.698490 -0.418100 -0.440407 -0.390585 -0.781210 0.449041 0.438478 0.434478 0.479848 -0.880842 0.414131 -0.892877 0.438611 0.438152 0.437435 -0.899995 0.438827 -0.903107 0.428295 -0.894490 0.405827 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 4.3015 9.4181 9.4404 9.3906 8.7812 0.5510 0.5615 0.5655 0.5202 8.8808 0.5859 8.8929 0.5614 0.5618 0.5626 8.9000 0.5612 8.9031 0.5717 8.8945 0.5942 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 0.6985 -0.4181 -0.4404 -0.3906 -0.7812 0.4490 0.4385 0.4345 0.4798 -0.8808 0.4141 -0.8929 0.4386 0.4382 0.4374 -0.9000 0.4388 -0.9031 0.4283 -0.8945 0.4058 3.6641 0.9828 0.9615 1.0123 1.8497 0.8108 0.8349 0.8366 0.7927 1.6349 0.8183 1.6440 0.8165 0.8370 0.8295 1.6384 0.8207 1.6333 0.8285 1.6451 0.8162 3.6641 0.9828 0.9615 1.0123 1.8497 0.8108 0.8349 0.8366 0.7927 1.6349 0.8183 1.6440 0.8165 0.8370 0.8295 1.6384 0.8207 1.6333 0.8285 1.6451 0.8162 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8768 0.8200 0.9823 0.9117 0.6858 0.1957 0.1189 0.1521 0.6845 0.1402 0.6995 0.5852 0.7968 0.6806 0.7475 0.7088 0.1566 0.1213 0.7362 0.7448 0.8123 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008654908 -781.112947220503 15.32146 -14.93912 0.38234 0.21289 -1.06432 -0.85143 9.02281 -8.81504 0.20778 0.95618 2.43042 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:-1.5201,-.2127,-.7607;-.9602,-.8944,-1.8619;-1.0889,1.1555,-.8234;-2.9083,-.2191,-.859;-1.0492,-.842,.4592;-1.1609,-.2551,1.2257;1.9476,1.2793,1.0173;2.0148,.8972,-1.1776;.4109,-1.4182,.6033;-.7977,1.2642,2.3944;-1.0308,1.8109,1.6402;2.0101,-.8506,-1.8284;1.0904,-.8613,-2.1211;.1773,1.1728,2.3268;1.9524,-1.2729,-.953;1.7661,1.7231,-.7195;.8029,1.7197,-.7939;1.9004,.8909,1.9167;1.8908,-.06,1.7437;1.3518,-1.7479,.7403;1.2679,-2.6778,.955; 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 674.9418521653 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 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.034 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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6.2322 7.2891 8.1655 9.1715 9.5084 10.3478 10.9764 11.4114 11.7395 12.2149 12.3887 12.6546 12.8456 13.1828 14.6934 17.0044 17.0988 18.2851 19.2338 26.1869 26.5693 27.1347 27.4774 27.7553 28.5036 28.8600 29.3148 29.6854 30.0275 30.2438 31.0333 31.1310 31.5709 32.0437 32.5228 32.9881 33.0735 33.7366 33.9722 34.5884 34.7277 35.2249 35.3982 35.9343 36.4006 36.7161 36.9405 37.1402 37.6613 37.8410 38.1800 38.6643 39.2473 39.6150 40.1691 40.4975 40.9837 41.5432 41.5729 42.0208 42.4341 43.8684 45.3699 45.9288 46.7145 49.0224 50.1076 50.6518 51.2908 51.5447 51.7169 51.9278 51.9807 52.0692 52.1518 52.4356 52.4922 52.6399 52.7117 52.9312 53.0616 53.1480 53.3121 53.4746 53.9970 54.1923 55.0895 55.2060 56.1000 56.5201 57.0617 57.9870 58.2312 58.7132 59.5903 60.6976 66.8793 70.0249 70.3655 70.9873 71.5455 72.1551 72.7577 73.2620 73.7787 75.2840 77.2410 77.4208 77.7939 78.1071 78.5504 81.3280 88.1602 91.5633 93.1596 93.3155 274.8140 691.7296 695.0668 695.7878 697.9825 698.9259 700.7955 893.9985 895.3565 902.7759 -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 0.698490 -0.418100 -0.440411 -0.390585 -0.781198 0.449040 0.438492 0.434463 0.479897 -0.880818 0.414121 -0.892848 0.438603 0.438151 0.437435 -0.899962 0.438816 -0.903152 0.428323 -0.894657 0.405900 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 4.3015 9.4181 9.4404 9.3906 8.7812 0.5510 0.5615 0.5655 0.5201 8.8808 0.5859 8.8928 0.5614 0.5618 0.5626 8.9000 0.5612 8.9032 0.5717 8.8947 0.5941 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 0.6985 -0.4181 -0.4404 -0.3906 -0.7812 0.4490 0.4385 0.4345 0.4799 -0.8808 0.4141 -0.8928 0.4386 0.4382 0.4374 -0.9000 0.4388 -0.9032 0.4283 -0.8947 0.4059 3.6641 0.9828 0.9615 1.0123 1.8498 0.8108 0.8349 0.8367 0.7926 1.6349 0.8184 1.6440 0.8165 0.8370 0.8295 1.6385 0.8207 1.6333 0.8285 1.6449 0.8161 3.6641 0.9828 0.9615 1.0123 1.8498 0.8108 0.8349 0.8367 0.7926 1.6349 0.8184 1.6440 0.8165 0.8370 0.8295 1.6385 0.8207 1.6333 0.8285 1.6449 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8768 0.8200 0.9823 0.9117 0.6858 0.1958 0.1189 0.1521 0.6845 0.1402 0.6995 0.5851 0.7968 0.6806 0.7475 0.7089 0.1566 0.1213 0.7362 0.7448 0.8123 0 1 0 2 0 3 0 4 4 5 4 8 5 9 6 15 6 17 7 11 7 15 8 19 9 10 9 13 11 12 11 14 13 17 14 19 15 16 17 18 19 20 -0.008654908 -781.112965390920 15.32146 -14.93923 0.38223 0.21289 -1.06432 -0.85142 9.02281 -8.81508 0.20773 0.95612 2.43027