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 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9006,-1.3003,-.2374;-.6236,-2.5657,.2964;-.7178,-.3151,.7741;.0538,-1.0501,-1.266;-2.2478,-1.183,-.7201;-2.4965,-1.9596,-1.2227;-1.3137,1.6426,-2.533;2.1604,1.9883,.6505;2.9063,-1.4561,.169;-2.4909,2.4967,.6253;-1.5501,2.6666,.4382;1.5898,-.1239,2.894;2.0926,.5122,2.3367;-2.4774,1.6356,1.0517;.7042,-.1112,2.5216;2.8652,1.4655,1.0571;3.0263,.7341,.4256;-.3443,1.7202,-2.6849;-.0406,.809,-2.644;3.0095,-.796,-.5477;2.1518,-.8151,-.9827;.2584,2.2914,-.081;.1428,2.2227,-1.056;.1071,1.3867,.2194;-2.935,1.3039,-1.9306;-2.793,.4042,-1.5886;-2.9529,1.8441,-1.1218;2.3065,-2.4403,1.5653;2.1118,-1.6843,2.1589;1.4425,-2.7137,1.2427; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.4373815210 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 2.238e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.073 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 4 211.8008096 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-6.5384 -6.3182 5.3923 6.6198 6.9569 7.0653 7.8891 8.4020 8.7830 9.2627 9.6856 10.1745 10.6101 11.1045 11.3871 11.5601 11.7255 11.9717 12.1363 12.3879 12.5686 13.2596 13.5699 15.6853 16.8400 17.2159 18.2099 25.0944 25.7531 26.1940 26.6408 26.8408 26.8834 27.3996 27.4642 28.0316 28.4483 28.5931 28.7758 29.0374 29.2511 29.3709 29.6847 29.9350 30.0912 30.4444 30.9486 31.1028 31.2627 31.6437 32.0139 32.1486 32.3533 32.8229 33.0124 33.4204 33.7037 33.7708 34.1477 34.3439 34.5248 34.5951 34.9230 35.4069 35.5049 35.7929 36.0279 36.3189 36.5472 36.6377 37.0896 37.4608 38.1471 38.2327 39.4293 39.8113 40.3453 40.6466 40.7885 41.6563 42.2970 42.6772 42.8660 43.6106 43.7748 44.9166 45.7732 46.2396 48.2100 49.1843 49.3803 50.3461 50.7183 51.1798 51.2535 51.3568 51.4295 51.5994 51.6306 51.6753 51.7327 51.7704 51.8675 51.9450 51.9951 52.0917 52.1417 52.2208 52.2838 52.2992 52.4672 52.5023 52.6002 52.7901 52.9124 53.0848 53.3810 53.4229 54.0248 54.6539 54.9403 55.4016 55.9670 56.5737 56.9060 57.3151 57.5514 57.8538 58.6461 58.8934 60.1929 66.9380 68.2640 69.3234 69.6711 69.9399 70.7688 71.2556 71.4867 71.6887 72.0546 72.7368 73.3436 74.8941 75.9525 76.3892 76.6749 77.3943 77.5330 77.7090 77.8261 77.9983 78.1243 87.1691 90.6208 92.0073 92.2581 273.7132 690.5226 691.4298 695.0429 695.9659 696.2826 696.6295 697.8270 698.6690 699.0002 892.6546 893.8612 901.9752 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.698598 -0.402049 -0.424245 -0.424811 -0.714421 0.420937 0.445005 0.428815 0.440963 -0.864534 0.438253 -0.885357 0.443563 0.420859 0.418987 -0.899463 0.439756 -0.882467 0.423211 -0.891224 0.427235 -0.901122 0.445928 0.436275 -0.903250 0.447295 0.431177 -0.887443 0.441305 0.432224 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3014 9.4020 9.4242 9.4248 8.7144 0.5791 0.5550 0.5712 0.5590 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.4201368046 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 2.238e-02 Time for diagonalization 0.010 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 0.026 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9022,-1.2982,-.2424;-.6224,-2.5608,.2963;-.7154,-.3084,.7646;.0484,-1.0519,-1.2748;-2.2512,-1.1836,-.7211;-2.502,-1.9624,-1.2189;-1.3163,1.6373,-2.5316;2.1649,1.9902,.6521;2.908,-1.4539,.1713;-2.4923,2.4967,.6255;-1.5531,2.6687,.4351;1.5915,-.1256,2.8939;2.0946,.512,2.3388;-2.4762,1.6353,1.0507;.7055,-.111,2.5224;2.8679,1.4669,1.0599;3.031,.736,.4286;-.3459,1.715,-2.6804;-.0423,.8037,-2.6372;3.012,-.7946,-.5456;2.1549,-.8137,-.982;.2585,2.2953,-.0792;.1445,2.2276,-1.0548;.1084,1.3894,.2185;-2.9354,1.3013,-1.9302;-2.7947,.4009,-1.5887;-2.9501,1.8426,-1.1222;2.3042,-2.4431,1.5635;2.1104,-1.689,2.1592;1.4397,-2.7136,1.2387; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.4373121437 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 2.238e-02 Time for diagonalization 0.010 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 0.023 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 4 211.8008096 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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 0.9226 0.8093 0.8452 0.9701 0.7861 0.1069 0.6674 0.1642 0.7429 0.6846 0.1493 0.7072 0.7951 0.1227 0.1232 0.6710 0.7800 0.1519 0.1618 0.6853 0.1462 0.7789 0.1621 0.7643 0.6700 0.7260 0.7058 0.7151 0.6809 0.7677 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 24 7 15 8 19 8 27 9 10 9 13 9 26 10 21 11 12 11 14 11 28 12 15 15 16 16 19 17 18 17 22 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012905848 -1009.955185071528 4.87090 -6.13790 -1.26701 11.65921 -12.53655 -0.87734 0.65781 -1.14360 -0.48579 1.61587 4.10720 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 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9019,-1.2966,-.2457;-.6201,-2.5582,.2944;-.7145,-.3052,.7598;.0463,-1.0511,-1.2803;-2.2523,-1.1841,-.7208;-2.5044,-1.9641,-1.2162;-1.3171,1.6341,-2.5288;2.1667,1.9915,.6554;2.907,-1.4558,.171;-2.4921,2.4979,.6256;-1.5529,2.6694,.4339;1.5913,-.1258,2.8949;2.0962,.5102,2.3397;-2.4759,1.6353,1.0486;.706,-.1104,2.522;2.8702,1.4677,1.0619;3.0315,.7367,.4304;-.3471,1.7125,-2.6802;-.0426,.8017,-2.6329;3.0125,-.7944,-.5439;2.1565,-.8126,-.9824;.2605,2.2984,-.0803;.1449,2.2274,-1.0553;.1084,1.3937,.2201;-2.9368,1.2995,-1.9297;-2.7952,.399,-1.5891;-2.9513,1.8401,-1.1212;2.3027,-2.4449,1.5634;2.1105,-1.6898,2.1584;1.438,-2.7129,1.2376; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.3661891047 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 2.238e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.048 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9019,-1.2966,-.2457;-.6201,-2.5582,.2944;-.7145,-.3052,.7598;.0463,-1.0511,-1.2803;-2.2523,-1.1841,-.7208;-2.5044,-1.9641,-1.2162;-1.3171,1.6341,-2.5288;2.1667,1.9915,.6554;2.907,-1.4558,.171;-2.4921,2.4979,.6256;-1.5529,2.6694,.4339;1.5913,-.1258,2.8949;2.0962,.5102,2.3397;-2.4759,1.6353,1.0486;.706,-.1104,2.522;2.8702,1.4677,1.0619;3.0315,.7367,.4304;-.3471,1.7125,-2.6802;-.0426,.8017,-2.6329;3.0125,-.7944,-.5439;2.1565,-.8126,-.9824;.2605,2.2984,-.0803;.1449,2.2274,-1.0553;.1084,1.3937,.2201;-2.9368,1.2995,-1.9297;-2.7952,.399,-1.5891;-2.9513,1.8401,-1.1212;2.3027,-2.4449,1.5634;2.1105,-1.6898,2.1584;1.438,-2.7129,1.2376; -1010.04877823 1065.36618910 -2075.41496734 -3539.17823646 1463.76326912 -2014.06046500 1004.01168677 2.00601297 61.000024951589 61.000024951589 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-6.5408 -6.3274 5.3920 6.6137 6.9546 7.0755 7.8854 8.3964 8.7772 9.2622 9.6948 10.1757 10.5992 11.1071 11.3901 11.5617 11.7280 11.9723 12.1228 12.3863 12.5567 13.2538 13.5714 15.6796 16.8306 17.2120 18.1973 25.0966 25.7551 26.2001 26.6398 26.8367 26.8859 27.3945 27.4660 28.0281 28.4457 28.5977 28.7881 29.0369 29.2436 29.3690 29.6838 29.9300 30.0860 30.4462 30.9539 31.0980 31.2614 31.6435 32.0063 32.1484 32.3365 32.8192 33.0210 33.4095 33.6847 33.7578 34.1339 34.3398 34.5131 34.5775 34.9173 35.4325 35.4960 35.7858 36.0152 36.3155 36.5394 36.6358 37.1016 37.4579 38.1308 38.2176 39.4280 39.8201 40.3538 40.6347 40.8083 41.6517 42.2860 42.7170 42.9112 43.6911 43.7552 44.9287 45.7290 46.2268 48.2037 49.1895 49.3829 50.3469 50.7154 51.1792 51.2457 51.3539 51.4286 51.5968 51.6259 51.6734 51.7382 51.7696 51.8717 51.9422 52.0065 52.0894 52.1445 52.2119 52.2821 52.3079 52.4686 52.4960 52.5973 52.7833 52.9043 53.0827 53.3741 53.4379 54.0221 54.6349 54.9186 55.3914 55.9703 56.5827 56.9111 57.3070 57.5512 57.8573 58.6520 58.8970 60.1931 66.9356 68.2500 69.3386 69.6550 69.9082 70.8125 71.2260 71.4528 71.6700 72.0865 72.7552 73.3148 74.8853 75.9705 76.3949 76.6628 77.4054 77.4998 77.6956 77.8466 77.9914 78.1322 87.1471 90.6229 92.0047 92.2615 273.7013 690.5258 691.4241 695.0708 695.9480 696.2673 696.6119 697.8343 698.6792 698.9739 892.6487 893.8569 901.9658 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.698840 -0.401938 -0.424553 -0.424130 -0.714745 0.421121 0.444804 0.428739 0.440966 -0.864377 0.438071 -0.885051 0.443576 0.420922 0.418844 -0.899191 0.439864 -0.883492 0.423422 -0.890664 0.427109 -0.901212 0.445687 0.435940 -0.903214 0.447735 0.430908 -0.887476 0.441190 0.432306 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3012 9.4019 9.4246 9.4241 8.7147 0.5789 0.5552 0.5713 0.5590 8.8644 0.5619 8.8851 0.5564 0.5791 0.5812 8.8992 0.5601 8.8835 0.5766 8.8907 0.5729 8.9012 0.5543 0.5641 8.9032 0.5523 0.5691 8.8875 0.5588 0.5677 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6988 -0.4019 -0.4246 -0.4241 -0.7147 0.4211 0.4448 0.4287 0.4410 -0.8644 0.4381 -0.8851 0.4436 0.4209 0.4188 -0.8992 0.4399 -0.8835 0.4234 -0.8907 0.4271 -0.9012 0.4457 0.4359 -0.9032 0.4477 0.4309 -0.8875 0.4412 0.4323 3.6561 1.0030 0.9818 0.9806 1.9009 0.7975 0.8307 0.8285 0.8317 1.6592 0.8303 1.6455 0.8324 0.8112 0.8225 1.6388 0.8324 1.6547 0.8180 1.6418 0.8219 1.6603 0.8312 0.8240 1.6413 0.8174 0.8358 1.6478 0.8321 0.8130 3.6561 1.0030 0.9818 0.9806 1.9009 0.7975 0.8307 0.8285 0.8317 1.6592 0.8303 1.6455 0.8324 0.8112 0.8225 1.6388 0.8324 1.6547 0.8180 1.6418 0.8219 1.6603 0.8312 0.8240 1.6413 0.8174 0.8358 1.6478 0.8321 0.8130 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9224 0.8092 0.8454 0.9699 0.7861 0.1070 0.6674 0.1644 0.7431 0.6846 0.1494 0.7074 0.7950 0.1227 0.1232 0.6711 0.7802 0.1518 0.1618 0.6854 0.1460 0.7784 0.1623 0.7646 0.6701 0.7262 0.7056 0.7152 0.6811 0.7674 0 1 0 2 0 3 0 4 4 5 4 25 6 17 6 24 7 15 8 19 8 27 9 10 9 13 9 26 10 21 11 12 11 14 11 28 12 15 15 16 16 19 17 18 17 22 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.012905442 -1009.955188921153 4.86799 -6.13409 -1.26610 11.63946 -12.52378 -0.88432 0.69240 -1.17343 -0.48103 1.61754 4.11145 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 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9019,-1.2966,-.2457;-.6201,-2.5582,.2944;-.7145,-.3052,.7598;.0463,-1.0511,-1.2803;-2.2523,-1.1841,-.7208;-2.5044,-1.9641,-1.2162;-1.3171,1.6341,-2.5288;2.1667,1.9915,.6554;2.907,-1.4558,.171;-2.4921,2.4979,.6256;-1.5529,2.6694,.4339;1.5913,-.1258,2.8949;2.0962,.5102,2.3397;-2.4759,1.6353,1.0486;.706,-.1104,2.522;2.8702,1.4677,1.0619;3.0315,.7367,.4304;-.3471,1.7125,-2.6802;-.0426,.8017,-2.6329;3.0125,-.7944,-.5439;2.1565,-.8126,-.9824;.2605,2.2984,-.0803;.1449,2.2274,-1.0553;.1084,1.3937,.2201;-2.9368,1.2995,-1.9297;-2.7952,.399,-1.5891;-2.9513,1.8401,-1.1212;2.3027,-2.4449,1.5634;2.1105,-1.6898,2.1584;1.438,-2.7129,1.2376; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1065.3661891047 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 2.238e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.036 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 4 211.8008096 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