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:-1.3264,-1.3528,.5382;-2.0122,-1.0014,-.6538;-2.2476,-1.4446,1.5705;-.7196,-2.6213,.3512;-.3099,-.3344,.7976;.5475,-.6895,1.0667;.9392,-2.8729,-.6396;.1457,.6718,-.6051;2.4466,2.3,.5029;.2065,-1.1146,-2.9;-.645,-1.2961,-2.4888;1.449,3.5056,1.3965;.5957,3.0444,1.6;.8333,-1.6598,-2.38;1.2194,4.1194,.6968;.4012,1.1771,-1.4077;.3857,.4822,-2.1013;1.7337,-2.636,-1.1345;2.1808,-2.0127,-.5379;2.8048,1.6463,-.1335;2.0752,1.5559,-.779;-.8882,2.253,1.7675;-.7097,1.2996,1.6808;-1.4346,2.428,.9813;-2.1642,2.2296,-.804;-2.5493,1.3543,-.6961;-1.2983,2.0309,-1.2025;2.5693,-.7711,.8437;2.7273,.1549,.5027;3.1845,-.9059,1.5662; 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 1073.5557086772 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 2.006e-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 0.238 sec Total time needed 0.249 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:-1.3264,-1.3528,.5382;-2.0122,-1.0014,-.6538;-2.2476,-1.4446,1.5705;-.7196,-2.6213,.3512;-.3099,-.3344,.7976;.5475,-.6895,1.0667;.9392,-2.8729,-.6396;.1457,.6718,-.6051;2.4466,2.3,.5029;.2065,-1.1146,-2.9;-.645,-1.2961,-2.4888;1.449,3.5056,1.3965;.5957,3.0444,1.6;.8333,-1.6598,-2.38;1.2194,4.1194,.6968;.4012,1.1771,-1.4077;.3857,.4822,-2.1013;1.7337,-2.636,-1.1345;2.1808,-2.0127,-.5379;2.8048,1.6463,-.1335;2.0752,1.5559,-.779;-.8882,2.253,1.7675;-.7097,1.2996,1.6808;-1.4346,2.428,.9813;-2.1642,2.2296,-.804;-2.5493,1.3543,-.6961;-1.2983,2.0309,-1.2025;2.5693,-.7711,.8437;2.7273,.1549,.5027;3.1845,-.9059,1.5662; -1010.05174648 1073.55570868 -2083.60745516 -3556.73596021 1473.12850505 -2014.04659253 1003.99484605 2.00603280 60.999968364543 60.999968364543 121.999936729087 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5.6930 6.5560 6.9409 7.5706 8.4500 8.6174 9.2210 9.6350 9.9433 10.4304 11.0187 11.4472 11.6764 11.7305 11.8955 12.0637 12.4712 12.6121 12.7478 13.0170 14.8668 16.2582 17.2941 17.9722 18.9916 24.9858 25.6698 25.7764 25.9770 26.6938 26.8515 27.0802 27.4670 28.1298 28.4564 28.8316 28.8662 29.3545 29.7179 29.8901 30.1650 30.2876 30.5831 30.8975 31.0861 31.4213 31.8205 31.9192 32.4160 32.5860 33.1742 33.6021 33.8390 34.1354 34.2742 34.4739 34.7899 35.0797 35.1224 35.2073 35.6504 36.0772 36.2099 36.5205 36.8551 36.9737 37.2515 37.5019 37.7512 38.6088 38.7205 38.8733 39.2433 39.2612 40.3740 40.4518 40.7048 41.3231 41.4608 42.1250 42.7002 43.1679 43.5329 43.9752 44.5631 46.0455 48.6949 49.6167 50.0051 50.4381 50.8434 51.1202 51.3021 51.4073 51.4334 51.5047 51.6283 51.7028 51.8406 51.8873 51.9638 52.0169 52.0442 52.1710 52.2375 52.3333 52.3820 52.4691 52.5922 52.7379 52.8223 52.9670 53.4222 53.6550 54.1813 54.5587 54.8186 55.3053 55.9910 56.3256 56.4705 56.7784 57.1310 57.4201 57.4650 58.4491 58.9646 59.3536 60.7236 66.3151 67.9380 69.8353 70.3779 70.9016 71.1134 71.6345 71.8145 72.9145 72.9354 73.1811 74.0836 75.2540 76.3790 76.7753 76.9693 77.7132 77.9916 78.2396 78.7784 79.0190 79.2010 88.1410 91.6623 92.4886 92.9679 274.3819 691.5866 691.9575 693.1032 695.4342 697.2700 698.0117 698.3754 699.1094 700.4732 893.7564 895.0302 902.8518 -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 0.708060 -0.429695 -0.380724 -0.423104 -0.790539 0.452162 0.441134 0.453203 0.442655 -0.884773 0.432869 -0.877008 0.454711 0.443119 0.402153 -0.925170 0.445248 -0.894359 0.441907 -0.916112 0.443823 -0.903947 0.457366 0.430769 -0.876651 0.432375 0.437633 -0.887849 0.459967 0.410778 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 4.2919 9.4297 9.3807 9.4231 8.7905 0.5478 0.5589 0.5468 0.5573 8.8848 0.5671 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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:-1.3276,-1.3529,.5371;-2.0128,-1.0007,-.6551;-2.249,-1.4451,1.5692;-.7203,-2.6212,.3495;-.312,-.3338,.7968;.5453,-.6882,1.0687;.9396,-2.8741,-.639;.163,.6678,-.6019;2.4461,2.301,.5014;.2022,-1.1146,-2.8993;-.6482,-1.3011,-2.4881;1.4495,3.5068,1.3981;.5971,3.0428,1.5997;.8317,-1.6596,-2.3823;1.2193,4.121,.6988;.3937,1.1785,-1.4088;.3996,.4797,-2.0988;1.733,-2.634,-1.1348;2.1809,-2.0134,-.5363;2.8039,1.6477,-.1355;2.0728,1.5552,-.7791;-.8884,2.2532,1.7682;-.7107,1.2997,1.6818;-1.4338,2.4289,.9815;-2.166,2.2297,-.8023;-2.5502,1.3536,-.697;-1.3021,2.0339,-1.2062;2.5704,-.7708,.8447;2.7239,.157,.5059;3.1897,-.9069,1.5618; 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 1073.4604262599 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 2.009e-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 0.023 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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:-1.3277,-1.3531,.5369;-2.0132,-1.0012,-.6551;-2.2487,-1.4454,1.5693;-.7205,-2.6215,.3492;-.3118,-.3342,.7966;.5448,-.6888,1.0701;.9394,-2.8739,-.6389;.1527,.6696,-.6043;2.4464,2.3015,.5017;.204,-1.1155,-2.8997;-.6472,-1.2991,-2.4884;1.4495,3.5066,1.3985;.5966,3.0437,1.6001;.8317,-1.6615,-2.3819;1.2199,4.1219,.7;.3985,1.1771,-1.4084;.392,.4809,-2.1006;1.7339,-2.6346,-1.1337;2.1805,-2.0127,-.5356;2.8049,1.6479,-.1346;2.0754,1.5567,-.78;-.8886,2.2531,1.7679;-.7114,1.2996,1.6818;-1.4339,2.4288,.981;-2.1647,2.2299,-.8037;-2.55,1.3545,-.6964;-1.2998,2.0317,-1.2045;2.5701,-.7703,.8463;2.7255,.156,.5046;3.1923,-.9074,1.5604; 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 1073.4020619273 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 2.007e-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 0.035 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 0.8564 0.9980 0.8591 0.8555 0.7020 0.1364 0.1038 0.7338 0.6608 0.1455 0.6857 0.7681 0.6847 0.1541 0.6457 0.8165 0.1766 0.1468 0.6773 0.1320 0.1178 0.7177 0.1062 0.6932 0.2040 0.7014 0.7141 0.1248 0.7774 0.7116 0.6102 0.8082 0 1 0 2 0 3 0 4 4 5 4 7 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 16 11 12 11 14 12 21 13 17 15 16 15 20 15 26 17 18 18 27 19 20 19 28 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.013505516 -1009.953930106148 16.00570 -15.07624 0.92946 15.48992 -15.27106 0.21886 -4.35547 4.55793 0.20246 0.97611 2.48108 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:-1.3288,-1.3534,.536;-2.0144,-1.0009,-.6557;-2.2495,-1.4462,1.5686;-.722,-2.622,.3475;-.3127,-.3348,.7957;.5426,-.6895,1.0735;.9391,-2.8735,-.6378;.1529,.669,-.6051;2.4468,2.3022,.5013;.2034,-1.1182,-2.9008;-.6471,-1.2997,-2.4872;1.45,3.5066,1.3998;.5968,3.0442,1.6012;.8322,-1.6607,-2.3807;1.2203,4.1241,.7033;.3983,1.1761,-1.4096;.3903,.4798,-2.1016;1.7343,-2.6357,-1.132;2.1792,-2.0109,-.5357;2.8055,1.6491,-.1353;2.0758,1.5572,-.7802;-.8891,2.2534,1.7676;-.7122,1.2999,1.6815;-1.4338,2.4293,.9804;-2.1643,2.2301,-.8042;-2.5499,1.3549,-.6967;-1.2995,2.0313,-1.2049;2.5716,-.7696,.8474;2.7252,.157,.5063;3.1995,-.909,1.556; 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 1073.2021479869 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 2.007e-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 0.019 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 4 211.8008096 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:-1.3288,-1.3534,.536;-2.0144,-1.0009,-.6557;-2.2495,-1.4462,1.5686;-.722,-2.622,.3475;-.3127,-.3348,.7957;.5426,-.6895,1.0735;.9391,-2.8735,-.6378;.1529,.669,-.6051;2.4468,2.3022,.5013;.2034,-1.1182,-2.9008;-.6471,-1.2997,-2.4872;1.45,3.5066,1.3998;.5968,3.0442,1.6012;.8322,-1.6607,-2.3807;1.2203,4.1241,.7033;.3983,1.1761,-1.4096;.3903,.4798,-2.1016;1.7343,-2.6357,-1.132;2.1792,-2.0109,-.5357;2.8055,1.6491,-.1353;2.0758,1.5572,-.7802;-.8891,2.2534,1.7676;-.7122,1.2999,1.6815;-1.4338,2.4293,.9804;-2.1643,2.2301,-.8042;-2.5499,1.3549,-.6967;-1.2995,2.0313,-1.2049;2.5716,-.7696,.8474;2.7252,.157,.5063;3.1995,-.909,1.556; -1010.05163765 1073.20214799 -2083.25378564 -3556.02825020 1472.77446456 -2014.04654084 1003.99490319 2.00603263 60.999968281011 60.999968281011 121.999936562021 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5.6920 6.5606 6.9424 7.5732 8.4434 8.6052 9.2198 9.6274 9.9342 10.4280 11.0116 11.4487 11.6670 11.7273 11.8856 12.0583 12.4693 12.5994 12.7471 13.0063 14.8651 16.2579 17.2866 17.9694 18.9883 24.9955 25.6839 25.7902 25.9860 26.6993 26.8556 27.0892 27.4653 28.1201 28.4607 28.8319 28.8726 29.3564 29.7216 29.8948 30.1717 30.2881 30.5812 30.9004 31.0839 31.4179 31.8151 31.9142 32.4114 32.5745 33.1787 33.6046 33.8297 34.1324 34.2523 34.4585 34.7790 35.0655 35.1183 35.1850 35.6459 36.0770 36.2206 36.5204 36.8520 36.9862 37.2492 37.4974 37.7422 38.5900 38.7189 38.8789 39.2376 39.2606 40.3584 40.4532 40.7109 41.3231 41.4589 42.1169 42.6834 43.1702 43.5282 43.9599 44.5754 46.0498 48.6962 49.6169 50.0020 50.4337 50.8463 51.1233 51.3060 51.4047 51.4322 51.5051 51.6277 51.6912 51.8388 51.8900 51.9528 52.0180 52.0473 52.1749 52.2387 52.3283 52.3820 52.4710 52.5926 52.7372 52.8237 52.9602 53.4146 53.6456 54.1745 54.5586 54.8143 55.3036 55.9952 56.3234 56.4702 56.7783 57.1463 57.4072 57.4605 58.4280 58.9677 59.3465 60.7169 66.3130 67.9438 69.8272 70.3676 70.8987 71.1076 71.6251 71.7989 72.9118 72.9175 73.2047 74.0738 75.2603 76.3880 76.7767 76.9584 77.7199 77.9657 78.2127 78.7446 78.9862 79.1418 88.1512 91.6619 92.4912 92.9632 274.3832 691.5709 691.9511 693.1006 695.4329 697.2586 697.9863 698.3628 699.0994 700.4485 893.7587 895.0298 902.8538 -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 0.708227 -0.429451 -0.380709 -0.423234 -0.789836 0.451872 0.441102 0.453117 0.442619 -0.884799 0.433152 -0.876880 0.454605 0.442852 0.402153 -0.924882 0.445119 -0.894409 0.441542 -0.915687 0.443329 -0.903887 0.457160 0.430883 -0.876869 0.432399 0.438046 -0.888032 0.459526 0.410971 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 4.2918 9.4295 9.3807 9.4232 8.7898 0.5481 0.5589 0.5469 0.5574 8.8848 0.5668 8.8769 0.5454 0.5571 0.5978 8.9249 0.5549 8.8944 0.5585 8.9157 0.5567 8.9039 0.5428 0.5691 8.8769 0.5676 0.5620 8.8880 0.5405 0.5890 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 0.7082 -0.4295 -0.3807 -0.4232 -0.7898 0.4519 0.4411 0.4531 0.4426 -0.8848 0.4332 -0.8769 0.4546 0.4429 0.4022 -0.9249 0.4451 -0.8944 0.4415 -0.9157 0.4433 -0.9039 0.4572 0.4309 -0.8769 0.4324 0.4380 -0.8880 0.4595 0.4110 3.6547 0.9657 1.0276 0.9839 1.8549 0.8063 0.8176 0.8188 0.8296 1.6548 0.8112 1.6413 0.8225 0.8307 0.8174 1.6545 0.8307 1.6466 0.8236 1.6371 0.8249 1.6467 0.8076 0.8367 1.6528 0.8086 0.8286 1.6473 0.8173 0.8116 3.6547 0.9657 1.0276 0.9839 1.8549 0.8063 0.8176 0.8188 0.8296 1.6548 0.8112 1.6413 0.8225 0.8307 0.8174 1.6545 0.8307 1.6466 0.8236 1.6371 0.8249 1.6467 0.8076 0.8367 1.6528 0.8086 0.8286 1.6473 0.8173 0.8116 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8564 0.9981 0.8591 0.8554 0.7027 0.1363 0.1036 0.7338 0.6609 0.1453 0.6858 0.7680 0.6849 0.1541 0.6458 0.8165 0.1765 0.1468 0.6775 0.1317 0.1179 0.7178 0.1063 0.6934 0.2038 0.7016 0.7141 0.1248 0.7774 0.7116 0.6106 0.8082 0 1 0 2 0 3 0 4 4 5 4 7 4 22 6 17 7 15 8 11 8 19 9 10 9 13 9 16 11 12 11 14 12 21 13 17 15 16 15 20 15 26 17 18 18 27 19 20 19 28 21 22 21 23 23 24 24 25 24 26 27 28 27 29 -0.013500335 -1009.953932864881 16.01584 -15.08690 0.92894 15.49848 -15.27196 0.22652 -4.34417 4.55162 0.20745 0.97841 2.48691 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:-1.3288,-1.3534,.536;-2.0144,-1.0009,-.6557;-2.2495,-1.4462,1.5686;-.722,-2.622,.3475;-.3127,-.3348,.7957;.5426,-.6895,1.0735;.9391,-2.8735,-.6378;.1529,.669,-.6051;2.4468,2.3022,.5013;.2034,-1.1182,-2.9008;-.6471,-1.2997,-2.4872;1.45,3.5066,1.3998;.5968,3.0442,1.6012;.8322,-1.6607,-2.3807;1.2203,4.1241,.7033;.3983,1.1761,-1.4096;.3903,.4798,-2.1016;1.7343,-2.6357,-1.132;2.1792,-2.0109,-.5357;2.8055,1.6491,-.1353;2.0758,1.5572,-.7802;-.8891,2.2534,1.7676;-.7122,1.2999,1.6815;-1.4338,2.4293,.9804;-2.1643,2.2301,-.8042;-2.5499,1.3549,-.6967;-1.2995,2.0313,-1.2049;2.5716,-.7696,.8474;2.7252,.157,.5063;3.1995,-.909,1.556; 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 1073.2021479869 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 2.007e-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 0.018 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 4 211.8008096 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