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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5076,-1.2403,-.1372;.0702,-.3817,-1.1569;-.4167,-2.2809,.0179;1.7628,-1.7392,-.4469;.6046,-.5023,1.156;1.3223,.3112,1.1559;-.2797,-.1737,1.5373;.7948,2.144,-1.4825;-2.2896,1.742,-.6315;-1.6479,.3962,1.9831;-1.7927,1.2013,1.451;2.1907,1.3462,1.0475;1.7603,1.9879,.4311;-2.3204,-.2331,1.6841;2.9909,1.0015,.593;.7715,2.7581,-.743;-.1525,2.7346,-.4359;-1.9264,2.3745,.0415;-2.5234,3.1252,.07;-2.752,.4859,-1.6235;-1.9094,.1379,-1.9333;-3.0912,-.2144,-1.0434;4.1114,-.0108,-.327;4.7419,-.4601,.2396;3.4886,-.6938,-.6048;-3.0549,-1.5475,.3614;-2.1919,-1.9696,.2167;-3.6796,-2.2541,.5352; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.8235045298 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 1.964e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.028 sec 0 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5076,-1.2403,-.1372;.0702,-.3817,-1.1569;-.4167,-2.2809,.0179;1.7628,-1.7392,-.4469;.6046,-.5023,1.156;1.3223,.3112,1.1559;-.2797,-.1737,1.5373;.7948,2.144,-1.4825;-2.2896,1.742,-.6315;-1.6479,.3962,1.9831;-1.7927,1.2013,1.451;2.1907,1.3462,1.0475;1.7603,1.9879,.4311;-2.3204,-.2331,1.6841;2.9909,1.0015,.593;.7715,2.7581,-.743;-.1525,2.7346,-.4359;-1.9264,2.3745,.0415;-2.5234,3.1252,.07;-2.752,.4859,-1.6235;-1.9094,.1379,-1.9333;-3.0912,-.2144,-1.0434;4.1114,-.0108,-.327;4.7419,-.4601,.2396;3.4886,-.6938,-.6048;-3.0549,-1.5475,.3614;-2.1919,-1.9696,.2167;-3.6796,-2.2541,.5352; -934.27230900 952.82350453 -1887.09581353 -3193.64847091 1306.55265739 -1862.87915830 928.60684930 2.00610103 56.000056904245 56.000056904245 112.000113808491 -59.247280119533 -5.081872320854 -64.329152440387 0 1 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.733946 -0.403331 -0.391922 -0.376317 -0.804511 0.515528 0.508790 0.428784 0.463892 -0.879556 0.456047 -0.904239 0.468818 0.444863 0.462662 -0.857451 0.453866 -0.880417 0.436126 -0.864020 0.446698 0.451838 -0.840652 0.430988 0.457922 -0.872006 0.473191 0.440461 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2661 9.4033 9.3919 9.3763 8.8045 0.4845 0.4912 0.5712 0.5361 8.8796 0.5440 8.9042 0.5312 0.5551 0.5373 8.8575 0.5461 8.8804 0.5639 8.8640 0.5533 0.5482 8.8407 0.5690 0.5421 8.8720 0.5268 0.5595 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7339 -0.4033 -0.3919 -0.3763 -0.8045 0.5155 0.5088 0.4288 0.4639 -0.8796 0.4560 -0.9042 0.4688 0.4449 0.4627 -0.8575 0.4539 -0.8804 0.4361 -0.8640 0.4467 0.4518 -0.8407 0.4310 0.4579 -0.8720 0.4732 0.4405 3.6098 1.0051 1.0219 1.0370 1.8229 0.7478 0.7661 0.8028 0.8098 1.6879 0.8120 1.6765 0.8059 0.8144 0.8104 1.6854 0.8117 1.6863 0.7920 1.6916 0.7999 0.8106 1.6963 0.7952 0.7955 1.6847 0.7884 0.7898 3.6098 1.0051 1.0219 1.0370 1.8229 0.7478 0.7661 0.8028 0.8098 1.6879 0.8120 1.6765 0.8059 0.8144 0.8104 1.6854 0.8117 1.6863 0.7920 1.6916 0.7999 0.8106 1.6963 0.7952 0.7955 1.6847 0.7884 0.7898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9096 0.8821 0.9381 0.7776 0.4442 0.5401 0.2979 0.2181 0.7894 0.6239 0.1813 0.6879 0.7247 0.1218 0.6435 0.6626 0.1606 0.1457 0.6988 0.1123 0.7892 0.7559 0.7137 0.7963 0.7287 0.6808 0.7870 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 22 15 16 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011879737 -934.182644691107 -6.53431 5.21630 -1.31801 13.16932 -13.36074 -0.19142 3.24495 -3.28507 -0.04012 1.33244 3.38681 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5084,-1.2406,-.1361;.0716,-.3801,-1.1546;-.4174,-2.2805,.0178;1.763,-1.7407,-.4467;.6056,-.5029,1.157;1.3238,.3107,1.1564;-.2788,-.1738,1.5381;.7936,2.1456,-1.4819;-2.2901,1.741,-.6326;-1.6468,.3966,1.9835;-1.7901,1.2014,1.4507;2.1907,1.3482,1.0475;1.7602,1.988,.4289;-2.3198,-.2319,1.684;2.9908,1.0029,.5937;.77,2.7591,-.7432;-.1532,2.7326,-.4349;-1.9271,2.3733,.0408;-2.523,3.1246,.0693;-2.7526,.4855,-1.6226;-1.9093,.1386,-1.932;-3.0897,-.2151,-1.0415;4.1101,-.012,-.3284;4.7396,-.46,.2399;3.4871,-.6953,-.6047;-3.0543,-1.5472,.3601;-2.1919,-1.9702,.2155;-3.681,-2.2526,.5313; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.8694029327 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 1.966e-02 Time for diagonalization 0.014 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 0.027 sec 0 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5084,-1.2406,-.1361;.0716,-.3801,-1.1546;-.4174,-2.2805,.0178;1.763,-1.7407,-.4467;.6056,-.5029,1.157;1.3238,.3107,1.1564;-.2788,-.1738,1.5381;.7936,2.1456,-1.4819;-2.2901,1.741,-.6326;-1.6468,.3966,1.9835;-1.7901,1.2014,1.4507;2.1907,1.3482,1.0475;1.7602,1.988,.4289;-2.3198,-.2319,1.684;2.9908,1.0029,.5937;.77,2.7591,-.7432;-.1532,2.7326,-.4349;-1.9271,2.3733,.0408;-2.523,3.1246,.0693;-2.7526,.4855,-1.6226;-1.9093,.1386,-1.932;-3.0897,-.2151,-1.0415;4.1101,-.012,-.3284;4.7396,-.46,.2399;3.4871,-.6953,-.6047;-3.0543,-1.5472,.3601;-2.1919,-1.9702,.2155;-3.681,-2.2526,.5313; -934.27234907 952.86940293 -1887.14175200 -3193.73071759 1306.58896559 -1862.88073364 928.60838457 2.00609941 56.000057414314 56.000057414314 112.000114828629 -59.247475353350 -5.081904795716 -64.329380149066 0 1 2 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.734177 -0.403454 -0.392145 -0.376344 -0.804326 0.515396 0.508869 0.428794 0.463976 -0.879472 0.456121 -0.904005 0.468732 0.444891 0.462483 -0.857407 0.453846 -0.880658 0.436191 -0.864046 0.446594 0.451916 -0.840726 0.430898 0.457927 -0.872045 0.473291 0.440528 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2658 9.4035 9.3921 9.3763 8.8043 0.4846 0.4911 0.5712 0.5360 8.8795 0.5439 8.9040 0.5313 0.5551 0.5375 8.8574 0.5462 8.8807 0.5638 8.8640 0.5534 0.5481 8.8407 0.5691 0.5421 8.8720 0.5267 0.5595 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7342 -0.4035 -0.3921 -0.3763 -0.8043 0.5154 0.5089 0.4288 0.4640 -0.8795 0.4561 -0.9040 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15 16 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011882319 -934.182665640144 -6.53569 5.21770 -1.31799 13.16855 -13.36250 -0.19395 3.23780 -3.27680 -0.03900 1.33275 3.38759 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5099,-1.2395,-.1329;.0738,-.3748,-1.1487;-.4188,-2.2782,.0187;1.7627,-1.7426,-.4465;.6089,-.5041,1.1607;1.3254,.3112,1.1588;-.276,-.1751,1.5416;.7915,2.1496,-1.4828;-2.294,1.7364,-.6325;-1.6428,.3977,1.9841;-1.7858,1.2016,1.4493;2.1915,1.352,1.0473;1.7572,1.9903,.4293;-2.3166,-.2301,1.6856;2.9888,1.0075,.5889;.7674,2.7594,-.7426;-.1557,2.7304,-.4354;-1.9275,2.3699,.0384;-2.5203,3.1232,.0688;-2.7521,.4837,-1.62;-1.9079,.1384,-1.9296;-3.0853,-.218,-1.0374;4.1071,-.0164,-.3313;4.734,-.4628,.2408;3.4829,-.6995,-.6051;-3.0529,-1.5459,.3548;-2.1912,-1.971,.2138;-3.6848,-2.2481,.5192; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.1916134992 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 1.971e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 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 4 195.8014096 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12 11 14 12 15 14 22 15 16 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011891616 -934.182666002253 -6.54776 5.21579 -1.33196 13.15747 -13.35355 -0.19608 3.21658 -3.25341 -0.03683 1.34682 3.42335 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5099,-1.2383,-.1318;.0737,-.373,-1.147;-.4195,-2.2765,.0204;1.7618,-1.7427,-.4465;.6106,-.5041,1.1622;1.3262,.3116,1.1595;-.2742,-.1747,1.5434;.7916,2.1513,-1.4835;-2.2919,1.7354,-.6343;-1.6409,.3979,1.9847;-1.7843,1.2012,1.449;2.1913,1.3533,1.0468;1.7569,1.9905,.4276;-2.3151,-.23,1.6873;2.9885,1.0083,.5889;.7659,2.7601,-.742;-.1576,2.7293,-.4355;-1.928,2.3683,.039;-2.5205,3.1218,.0684;-2.7519,.4826,-1.6185;-1.9078,.1385,-1.9295;-3.0832,-.22,-1.0355;4.1059,-.018,-.3325;4.7316,-.4643,.2411;3.4807,-.7007,-.6053;-3.0529,-1.5451,.3533;-2.1911,-1.9705,.2125;-3.6862,-2.247,.5132; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.3624335452 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 1.970e-02 Time for diagonalization 0.014 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 0.038 sec 0 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5099,-1.2383,-.1318;.0737,-.373,-1.147;-.4195,-2.2765,.0204;1.7618,-1.7427,-.4465;.6106,-.5041,1.1622;1.3262,.3116,1.1595;-.2742,-.1747,1.5434;.7916,2.1513,-1.4835;-2.2919,1.7354,-.6343;-1.6409,.3979,1.9847;-1.7843,1.2012,1.449;2.1913,1.3533,1.0468;1.7569,1.9905,.4276;-2.3151,-.23,1.6873;2.9885,1.0083,.5889;.7659,2.7601,-.742;-.1576,2.7293,-.4355;-1.928,2.3683,.039;-2.5205,3.1218,.0684;-2.7519,.4826,-1.6185;-1.9078,.1385,-1.9295;-3.0832,-.22,-1.0355;4.1059,-.018,-.3325;4.7316,-.4643,.2411;3.4807,-.7007,-.6053;-3.0529,-1.5451,.3533;-2.1911,-1.9705,.2125;-3.6862,-2.247,.5132; -934.27253646 953.36243355 -1887.63497001 -3194.70851223 1307.07354222 -1862.88236658 928.60983011 2.00609805 56.000052365075 56.000052365075 112.000104730151 -59.247675423188 -5.082101051968 -64.329776475156 0 1 2 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.734365 -0.403726 -0.392736 -0.376204 -0.803501 0.515091 0.509244 0.428825 0.464427 -0.879228 0.456505 -0.903626 0.468761 0.444863 0.462060 -0.857771 0.454000 -0.881322 0.436245 -0.864580 0.446343 0.452322 -0.841115 0.430640 0.457975 -0.872232 0.473647 0.440728 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2656 9.4037 9.3927 9.3762 8.8035 0.4849 0.4908 0.5712 0.5356 8.8792 0.5435 8.9036 0.5312 0.5551 0.5379 8.8578 0.5460 8.8813 0.5638 8.8646 0.5537 0.5477 8.8411 0.5694 0.5420 8.8722 0.5264 0.5593 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7344 -0.4037 -0.3927 -0.3762 -0.8035 0.5151 0.5092 0.4288 0.4644 -0.8792 0.4565 -0.9036 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12 15 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011896202 -934.182669868984 -6.54338 5.21076 -1.33262 13.14698 -13.34541 -0.19842 3.20180 -3.24433 -0.04253 1.34798 3.42629 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5092,-1.2356,-.13;.0723,-.3704,-1.1446;-.4208,-2.2728,.0243;1.7597,-1.7416,-.4473;.6136,-.5033,1.1649;1.3274,.3125,1.1602;-.2709,-.1731,1.5464;.7927,2.1539,-1.4853;-2.2929,1.7306,-.6325;-1.6374,.3989,1.9859;-1.782,1.2007,1.4479;2.1908,1.3553,1.0452;1.7562,1.9915,.4252;-2.3122,-.2299,1.6921;2.9884,1.0093,.5883;.7639,2.762,-.7416;-.16,2.7269,-.4347;-1.9271,2.3656,.0387;-2.5209,3.1185,.0689;-2.7502,.4797,-1.6178;-1.9063,.1374,-1.9308;-3.0787,-.2229,-1.0325;4.1038,-.0208,-.3338;4.7273,-.4683,.2417;3.4763,-.702,-.6056;-3.0535,-1.5431,.3498;-2.1909,-1.9682,.2116;-3.6883,-2.2458,.5008; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.7115316929 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 1.968e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 sec 0 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 4 195.8014096 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12 11 14 12 15 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011905319 -934.182673163270 -6.53497 5.19759 -1.33738 13.12100 -13.32804 -0.20704 3.18523 -3.22854 -0.04331 1.35400 3.44161 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5092,-1.2357,-.1299;.072,-.3706,-1.1441;-.4206,-2.2729,.0248;1.7598,-1.7409,-.4477;.6137,-.5029,1.1649;1.327,.3134,1.1601;-.2711,-.1733,1.5465;.7926,2.1548,-1.486;-2.2902,1.7302,-.6337;-1.637,.3994,1.9872;-1.782,1.2009,1.4489;2.1915,1.3553,1.0445;1.7554,1.993,.4272;-2.3123,-.2294,1.6949;2.9882,1.0102,.5856;.7641,2.7615,-.7416;-.1602,2.7276,-.4357;-1.9266,2.364,.0398;-2.5211,3.1164,.0691;-2.751,.4794,-1.6174;-1.9078,.1377,-1.9331;-3.0782,-.2238,-1.0322;4.1039,-.0214,-.3327;4.7267,-.4706,.2422;3.4758,-.7016,-.6056;-3.0535,-1.5424,.3496;-2.1905,-1.9671,.2122;-3.6882,-2.246,.4975; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.7476148003 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 1.968e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.733806 -0.403401 -0.392583 -0.375986 -0.803473 0.515108 0.509368 0.428613 0.464547 -0.879018 0.456766 -0.903924 0.468832 0.444830 0.462043 -0.857762 0.454133 -0.881354 0.436284 -0.865058 0.446199 0.452571 -0.841284 0.430542 0.458012 -0.872235 0.473704 0.440719 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2662 9.4034 9.3926 9.3760 8.8035 0.4849 0.4906 0.5714 0.5355 8.8790 0.5432 8.9039 0.5312 0.5552 0.5380 8.8578 0.5459 8.8814 0.5637 8.8651 0.5538 0.5474 8.8413 0.5695 0.5420 8.8722 0.5263 0.5593 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7338 -0.4034 -0.3926 -0.3760 -0.8035 0.5151 0.5094 0.4286 0.4645 -0.8790 0.4568 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11 12 11 14 12 15 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011904983 -934.182674625338 -6.53696 5.19707 -1.33989 13.12272 -13.32703 -0.20432 3.17812 -3.22847 -0.05035 1.35631 3.44747 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5092,-1.2357,-.1299;.072,-.3706,-1.1441;-.4206,-2.2729,.0248;1.7598,-1.7409,-.4477;.6137,-.5029,1.1649;1.327,.3134,1.1601;-.2711,-.1733,1.5465;.7926,2.1548,-1.486;-2.2902,1.7302,-.6337;-1.637,.3994,1.9872;-1.782,1.2009,1.4489;2.1915,1.3553,1.0445;1.7554,1.993,.4272;-2.3123,-.2294,1.6949;2.9882,1.0102,.5856;.7641,2.7615,-.7416;-.1602,2.7276,-.4357;-1.9266,2.364,.0398;-2.5211,3.1164,.0691;-2.751,.4794,-1.6174;-1.9078,.1377,-1.9331;-3.0782,-.2238,-1.0322;4.1039,-.0214,-.3327;4.7267,-.4706,.2422;3.4758,-.7016,-.6056;-3.0535,-1.5424,.3496;-2.1905,-1.9671,.2122;-3.6882,-2.246,.4975; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.7476148003 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 1.968e-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 0.011 sec Total time needed 0.022 sec 0 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 4 195.8014096 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