Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.58,.5256,-3.3187;.6082,.7779,-4.2443;-.2439,.8686,-2.9565;1.5865,1.2678,-.3514;3.3166,.8923,-1.7405;-1.382,-1.4786,1.4432;-3.0397,1.2013,.9591;-3.9899,1.3143,.919;.8424,1.5624,.2555;.9114,1.0741,1.1498;-2.8526,.5339,1.6304;-.0759,1.2731,-.2186;2.467,.5277,-1.4777;1.8777,.5265,-2.2744;1.7957,-1.8742,-.0275;2.2258,-1.2202,-.5991;-1.5203,-.9956,2.286;-1.7888,-1.6442,2.9419;.9051,.2016,2.398;1.1113,.6512,3.2221;.0256,-.2278,2.5089;-.811,-1.8585,-.19;-1.1376,-2.6164,-.6825;.1826,-1.9357,-.1575;-1.1986,.7671,-.8571;-1.9942,1.0249,-.3209;-1.1489,-.2117,-.7861;2.1202,-1.7082,.8618; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 628.8098287027 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 2.427e-02 Time for diagonalization 0.060 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.389 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.58,.5256,-3.3187;.6082,.7779,-4.2443;-.2439,.8686,-2.9565;1.5865,1.2678,-.3514;3.3166,.8923,-1.7405;-1.382,-1.4786,1.4432;-3.0397,1.2013,.9591;-3.9899,1.3143,.919;.8424,1.5624,.2555;.9114,1.0741,1.1498;-2.8526,.5339,1.6304;-.0759,1.2731,-.2186;2.467,.5277,-1.4777;1.8777,.5265,-2.2744;1.7957,-1.8742,-.0275;2.2258,-1.2202,-.5991;-1.5203,-.9956,2.286;-1.7888,-1.6442,2.9419;.9051,.2016,2.398;1.1113,.6512,3.2221;.0256,-.2278,2.5089;-.811,-1.8585,-.19;-1.1376,-2.6164,-.6825;.1826,-1.9357,-.1575;-1.1986,.7671,-.8571;-1.9942,1.0249,-.3209;-1.1489,-.2117,-.7861;2.1202,-1.7082,.8618; -686.93366539 628.80982870 -1315.74349410 -2186.70936596 870.96587186 -1369.63374474 682.70007934 2.00620124 44.999998590112 44.999998590112 89.999997180225 -45.137371564292 -4.026167436389 -49.163539000681 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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65.7521 65.9894 66.7015 68.1264 68.6697 68.9177 69.3913 69.5046 70.2579 71.1950 71.7766 72.8366 73.5806 76.0822 683.0386 683.8184 685.9255 686.4199 689.1011 690.4322 691.1424 691.9307 694.4654 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 O H 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 H -0.848077 0.455866 0.459142 0.491358 0.461424 0.466757 -0.851657 0.451183 -0.882759 0.496063 0.451249 0.496472 -0.886159 0.484203 -0.855384 0.460807 -0.874930 0.451307 -0.879918 0.457769 0.470461 -0.893537 0.455819 0.479917 -0.917079 0.488232 0.465661 0.445810 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 O H 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 H 8.8481 0.5441 0.5409 0.5086 0.5386 0.5332 8.8517 0.5488 8.8828 0.5039 0.5488 0.5035 8.8862 0.5158 8.8554 0.5392 8.8749 0.5487 8.8799 0.5422 0.5295 8.8935 0.5442 0.5201 8.9171 0.5118 0.5343 0.5542 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.4834 0.2202 0.2871 0.6240 0.7092 0.1814 0.7743 0.7788 0.1523 0.7725 0.6463 0.7740 0.6086 0.1362 0.6247 0.6630 0 1 0 2 0 13 3 8 3 12 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011064012 -686.866102950070 -0.57202 0.30929 -0.26273 -0.79348 0.52198 -0.27150 0.23727 -0.10425 0.13302 0.40054 1.01809 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.5793,.5251,-3.3191;.6081,.7796,-4.244;-.245,.8673,-2.9567;1.5867,1.2667,-.3509;3.3164,.8924,-1.7408;-1.3794,-1.4807,1.4441;-3.0399,1.2029,.9587;-3.9917,1.312,.9166;.8425,1.5624,.2556;.9106,1.0747,1.1504;-2.8508,.5374,1.6319;-.0757,1.2733,-.2188;2.4666,.5274,-1.4782;1.8767,.5286,-2.2747;1.7961,-1.8753,-.0277;2.2261,-1.2209,-.5987;-1.5212,-.9964,2.2855;-1.7886,-1.6445,2.9424;.9046,.2016,2.3984;1.1118,.6508,3.2225;.0235,-.2251,2.5089;-.8106,-1.8583,-.191;-1.1372,-2.6163,-.6833;.1829,-1.9372,-.1556;-1.1983,.7675,-.8576;-1.9933,1.0263,-.3211;-1.149,-.2112,-.7855;2.1215,-1.711,.8615; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 628.7325623650 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 2.428e-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 0.022 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 5 143.9946 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.5793,.5251,-3.3191;.6081,.7796,-4.244;-.245,.8673,-2.9567;1.5867,1.2667,-.3509;3.3164,.8924,-1.7408;-1.3794,-1.4807,1.4441;-3.0399,1.2029,.9587;-3.9917,1.312,.9166;.8425,1.5624,.2556;.9106,1.0747,1.1504;-2.8508,.5374,1.6319;-.0757,1.2733,-.2188;2.4666,.5274,-1.4782;1.8767,.5286,-2.2747;1.7961,-1.8753,-.0277;2.2261,-1.2209,-.5987;-1.5212,-.9964,2.2855;-1.7886,-1.6445,2.9424;.9046,.2016,2.3984;1.1118,.6508,3.2225;.0235,-.2251,2.5089;-.8106,-1.8583,-.191;-1.1372,-2.6163,-.6833;.1829,-1.9372,-.1556;-1.1983,.7675,-.8576;-1.9933,1.0263,-.3211;-1.149,-.2112,-.7855;2.1215,-1.711,.8615; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 628.7325623650 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 2.428e-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 0.076 sec Total time needed 0.083 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 5 143.9946 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