Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5664,-1.2126,1.0992;-.0614,-.1359,.4677;.3167,-1.183,2.4654;.0157,-2.4195,.5705;1.9854,-1.1079,.7724;2.51,-1.7756,1.2199;-2.3921,3.0536,.7628;2.5669,-1.1475,-2.4413;-1.7141,2.3794,.6844;-1.1077,2.228,-.7121;-2.8119,.1248,1.6155;-2.1536,-.2203,2.2271;-2.1072,1.5434,1.0436;-2.7876,-.493,.868;1.9521,-.6106,-1.9381;2.0393,-.8816,-.9997;1.7867,2.1776,-1.4304;2.028,2.1442,-.4716;2.0342,1.3003,-1.7715;-2.3134,-1.7649,-.5982;-1.5141,-2.1324,-.1765;-2.8699,-2.5101,-.8364;-.9114,-.2297,-2.5142;-1.4582,-.7697,-1.9142;-.0005,-.5461,-2.3977;-.6802,2.1386,-1.6328;.3728,2.2221,-1.538;-.8566,1.1932,-2.0003;2.2597,1.7839,1.1913;1.3939,1.9168,1.5884;2.3629,.8196,1.1866; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.7940009839 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 1.938e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5664,-1.2126,1.0992;-.0614,-.1359,.4677;.3167,-1.183,2.4654;.0157,-2.4195,.5705;1.9854,-1.1079,.7724;2.51,-1.7756,1.2199;-2.3921,3.0536,.7628;2.5669,-1.1475,-2.4413;-1.7141,2.3794,.6844;-1.1077,2.228,-.7121;-2.8119,.1248,1.6155;-2.1536,-.2203,2.2271;-2.1072,1.5434,1.0436;-2.7876,-.493,.868;1.9521,-.6106,-1.9381;2.0393,-.8816,-.9997;1.7867,2.1776,-1.4304;2.028,2.1442,-.4716;2.0342,1.3003,-1.7715;-2.3134,-1.7649,-.5982;-1.5141,-2.1324,-.1765;-2.8699,-2.5101,-.8364;-.9114,-.2297,-2.5142;-1.4582,-.7697,-1.9142;-.0005,-.5461,-2.3977;-.6802,2.1386,-1.6328;.3728,2.2221,-1.538;-.8566,1.1932,-2.0003;2.2597,1.7839,1.1913;1.3939,1.9168,1.5884;2.3629,.8196,1.1866; -1010.56006707 1124.79400098 -2135.35406805 -3642.98608606 1507.63201800 -2014.95653301 1004.39646594 2.00613662 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-11.5875 -11.1661 -10.9925 -10.8207 -10.6851 -10.6387 -10.3520 -10.3104 -10.2509 -10.0638 -10.0028 2.3134 3.0398 3.3589 3.8298 4.2819 4.5044 5.1364 5.9437 6.4057 6.8374 7.0818 7.3609 7.8256 8.2560 8.3972 8.7230 8.8126 9.3699 9.9810 10.0632 10.3259 11.3541 13.0757 13.5072 13.8929 15.6423 20.6388 20.9371 22.0923 22.7944 22.9626 23.2278 23.4400 24.0044 24.1102 24.4627 24.6059 24.8942 25.1854 25.4377 25.7199 25.9921 26.1285 26.7084 26.7138 27.0673 27.1491 27.4295 28.1690 28.4203 28.5897 28.9546 29.2990 29.6227 30.1478 30.2207 30.5640 30.6148 31.3178 31.4401 31.7472 31.9124 32.3449 32.6568 32.9680 33.2557 33.5529 34.0073 34.3304 34.5740 34.7583 35.3851 35.6598 35.8503 36.1819 36.4842 36.7795 37.0853 37.4849 37.8823 38.1880 38.3539 39.0002 39.2888 39.9923 40.3698 40.6870 42.1207 45.9225 46.4446 46.5849 46.7684 46.8849 46.9661 47.5086 47.6642 47.7210 47.7606 47.9548 47.9977 48.0335 48.1160 48.1304 48.1793 48.3470 48.4635 48.4687 48.6495 48.7825 48.8503 49.2761 49.4681 49.5478 49.7068 49.8036 50.1174 50.4663 51.4272 51.5016 51.9083 51.9629 53.0417 53.4215 53.6782 53.8959 54.1748 54.7227 54.9287 56.6303 57.4109 63.2776 65.6099 66.3436 67.1081 67.1993 68.1147 68.2105 68.8248 69.3459 69.5480 69.8132 71.6315 72.9005 72.9687 73.5468 73.6417 73.7283 74.2121 74.8806 75.1054 75.3215 78.0420 79.5475 84.0731 88.3234 89.3354 89.7362 270.9957 687.8699 688.8001 690.9305 691.6147 693.7053 694.6726 695.0714 695.6095 698.5413 890.6765 891.6949 900.4713 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.698361 -0.421399 -0.380385 -0.418347 -0.759651 0.439228 0.432320 0.431010 -0.879728 0.496360 -0.856656 0.453453 0.473373 0.452555 -0.876993 0.480190 -0.894369 0.465011 0.452032 -0.869116 0.480639 0.435431 -0.886087 0.460839 0.453334 -0.901351 0.495309 0.491922 -0.849982 0.439819 0.462881 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3016 9.4214 9.3804 9.4183 8.7597 0.5608 0.5677 0.5690 8.8797 0.5036 8.8567 0.5465 0.5266 0.5474 8.8770 0.5198 8.8944 0.5350 0.5480 8.8691 0.5194 0.5646 8.8861 0.5392 0.5467 8.9014 0.5047 0.5081 8.8500 0.5602 0.5371 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6984 -0.4214 -0.3804 -0.4183 -0.7597 0.4392 0.4323 0.4310 -0.8797 0.4964 -0.8567 0.4535 0.4734 0.4526 -0.8770 0.4802 -0.8944 0.4650 0.4520 -0.8691 0.4806 0.4354 -0.8861 0.4608 0.4533 -0.9014 0.4953 0.4919 -0.8500 0.4398 0.4629 3.6672 0.9724 1.0342 0.9946 1.8746 0.7872 0.7944 0.7970 1.6695 0.7826 1.7033 0.7842 0.8041 0.8098 1.6790 0.7868 1.6796 0.8108 0.8125 1.6957 0.7817 0.7929 1.6848 0.8088 0.8088 1.6759 0.7772 0.7867 1.7045 0.7928 0.7989 3.6672 0.9724 1.0342 0.9946 1.8746 0.7872 0.7944 0.7970 1.6695 0.7826 1.7033 0.7842 0.8041 0.8098 1.6790 0.7868 1.6796 0.8108 0.8125 1.6957 0.7817 0.7929 1.6848 0.8088 0.8088 1.6759 0.7772 0.7867 1.7045 0.7928 0.7989 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 0.0000 0.8849 0.9876 0.8356 0.8384 0.1188 0.7766 0.1326 0.7923 0.7942 0.2148 0.6240 0.5614 0.7663 0.1740 0.7149 0.6457 0.1050 0.6442 0.7051 0.2752 0.1658 0.6562 0.7902 0.1179 0.6868 0.7130 0.2362 0.5009 0.5472 0.7827 0.7060 0 1 0 2 0 3 0 4 3 20 4 5 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 18 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013896030 -1010.461309157053 -2.63221 2.36151 -0.27070 10.02341 -11.06848 -1.04508 -10.71548 10.16578 -0.54971 1.21146 3.07929 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.567,-1.2124,1.0989;-.0603,-.1357,.4676;.3172,-1.183,2.4652;.0154,-2.4191,.5702;1.986,-1.1089,.772;2.5102,-1.7768,1.2197;-2.3972,3.0507,.7591;2.5659,-1.1473,-2.4424;-1.717,2.379,.6842;-1.1078,2.2259,-.7103;-2.8118,.1232,1.6129;-2.1543,-.2214,2.2251;-2.109,1.5421,1.043;-2.786,-.4944,.8652;1.9493,-.6141,-1.9382;2.0443,-.8802,-.9991;1.7885,2.1758,-1.4317;2.031,2.1446,-.4732;2.0342,1.2973,-1.7714;-2.3135,-1.7633,-.5949;-1.513,-2.1317,-.1758;-2.8701,-2.5074,-.8315;-.9129,-.2277,-2.5139;-1.4599,-.7682,-1.9144;-.0023,-.5457,-2.3988;-.679,2.1403,-1.6309;.3735,2.2222,-1.5343;-.8558,1.1968,-2.0029;2.2604,1.7843,1.191;1.3971,1.9205,1.5917;2.3607,.8198,1.1876; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.8520216659 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 1.942e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.063 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.567,-1.2124,1.0989;-.0603,-.1357,.4676;.3172,-1.183,2.4652;.0154,-2.4191,.5702;1.986,-1.1089,.772;2.5102,-1.7768,1.2197;-2.3972,3.0507,.7591;2.5659,-1.1473,-2.4424;-1.717,2.379,.6842;-1.1078,2.2259,-.7103;-2.8118,.1232,1.6129;-2.1543,-.2214,2.2251;-2.109,1.5421,1.043;-2.786,-.4944,.8652;1.9493,-.6141,-1.9382;2.0443,-.8802,-.9991;1.7885,2.1758,-1.4317;2.031,2.1446,-.4732;2.0342,1.2973,-1.7714;-2.3135,-1.7633,-.5949;-1.513,-2.1317,-.1758;-2.8701,-2.5074,-.8315;-.9129,-.2277,-2.5139;-1.4599,-.7682,-1.9144;-.0023,-.5457,-2.3988;-.679,2.1403,-1.6309;.3735,2.2222,-1.5343;-.8558,1.1968,-2.0029;2.2604,1.7843,1.191;1.3971,1.9205,1.5917;2.3607,.8198,1.1876; -1010.56009195 1124.85202167 -2135.41211361 -3643.10546631 1507.69335269 -2014.96090340 1004.40081145 2.00613229 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5685,-1.2116,1.0981;-.0581,-.1345,.4677;.319,-1.1829,2.4646;.0154,-2.418,.5691;1.9876,-1.1095,.7712;2.5111,-1.7778,1.219;-2.4056,3.0454,.7535;2.5652,-1.1483,-2.4433;-1.7212,2.3778,.6835;-1.1078,2.2285,-.7085;-2.8118,.1206,1.6079;-2.1559,-.2231,2.2221;-2.111,1.5388,1.0407;-2.7831,-.4976,.8604;1.9499,-.615,-1.9381;2.039,-.8879,-1.0004;1.7909,2.1742,-1.4321;2.0337,2.1446,-.4738;2.0341,1.2944,-1.7706;-2.3128,-1.7605,-.5909;-1.5115,-2.1292,-.173;-2.8711,-2.5037,-.8225;-.9141,-.2249,-2.5152;-1.462,-.7653,-1.9165;-.004,-.5444,-2.3993;-.6778,2.1418,-1.6287;.3742,2.2229,-1.533;-.8555,1.1986,-1.9997;2.2634,1.7852,1.192;1.4029,1.9263,1.5965;2.3589,.8204,1.189; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.9063012134 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 1.930e-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 0.013 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 4 211.8008096 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0.7843 0.8040 0.8098 1.6788 0.7866 1.6797 0.8107 0.8127 1.6961 0.7815 0.7926 1.6853 0.8087 0.8086 1.6759 0.7775 0.7867 1.7038 0.7929 0.7985 -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 0.0000 0.8861 0.9877 0.8341 0.8384 0.1196 0.7766 0.1328 0.7924 0.7942 0.2158 0.6231 0.5603 0.7665 0.1749 0.7125 0.6454 0.1054 0.6451 0.7049 0.2749 0.1647 0.6553 0.7900 0.1168 0.6879 0.7132 0.2357 0.5015 0.5478 0.7834 0.7058 0 1 0 2 0 3 0 4 3 20 4 5 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 18 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013896564 -1010.461327702664 -2.65503 2.37592 -0.27911 10.01525 -11.06227 -1.04703 -10.70613 10.15638 -0.54975 1.21507 3.08845 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.569,-1.2112,1.0979;-.0569,-.1338,.4678;.3197,-1.183,2.4645;.0151,-2.4174,.5684;1.9879,-1.11,.7707;2.5112,-1.7784,1.2187;-2.4117,3.0422,.7492;2.5644,-1.149,-2.4444;-1.7245,2.3768,.6825;-1.1068,2.2296,-.7067;-2.8122,.1188,1.6043;-2.1575,-.2238,2.2205;-2.1131,1.5367,1.0391;-2.7811,-.5,.8571;1.9484,-.6167,-1.9388;2.0401,-.8875,-1.0007;1.7923,2.1727,-1.4315;2.0347,2.1436,-.4732;2.034,1.2922,-1.7691;-2.3124,-1.7588,-.5886;-1.5103,-2.1271,-.1716;-2.873,-2.5024,-.8159;-.9153,-.2233,-2.5159;-1.4629,-.763,-1.9166;-.0054,-.5431,-2.4002;-.6772,2.1428,-1.6274;.3747,2.2235,-1.5342;-.8557,1.1998,-1.998;2.2671,1.7858,1.1937;1.4073,1.9286,1.5992;2.3608,.8208,1.1887; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.9016374806 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 1.932e-02 Time for diagonalization 0.019 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 0.036 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.569,-1.2112,1.0979;-.0569,-.1338,.4678;.3197,-1.183,2.4645;.0151,-2.4174,.5684;1.9879,-1.11,.7707;2.5112,-1.7784,1.2187;-2.4117,3.0422,.7492;2.5644,-1.149,-2.4444;-1.7245,2.3768,.6825;-1.1068,2.2296,-.7067;-2.8122,.1188,1.6043;-2.1575,-.2238,2.2205;-2.1131,1.5367,1.0391;-2.7811,-.5,.8571;1.9484,-.6167,-1.9388;2.0401,-.8875,-1.0007;1.7923,2.1727,-1.4315;2.0347,2.1436,-.4732;2.034,1.2922,-1.7691;-2.3124,-1.7588,-.5886;-1.5103,-2.1271,-.1716;-2.873,-2.5024,-.8159;-.9153,-.2233,-2.5159;-1.4629,-.763,-1.9166;-.0054,-.5431,-2.4002;-.6772,2.1428,-1.6274;.3747,2.2235,-1.5342;-.8557,1.1998,-1.998;2.2671,1.7858,1.1937;1.4073,1.9286,1.5992;2.3608,.8208,1.1887; -1010.56019613 1124.90163748 -2135.46183361 -3643.19593157 1507.73409796 -2014.96364694 1004.40345081 2.00612975 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-11.5901 -11.1667 -10.9923 -10.8275 -10.6834 -10.6356 -10.3586 -10.3075 -10.2426 -10.0640 -10.0027 2.3196 3.0490 3.3686 3.8297 4.2786 4.5107 5.1310 5.9419 6.4150 6.8782 7.0977 7.3686 7.8250 8.2579 8.3900 8.7207 8.8352 9.3642 9.9790 10.0616 10.3294 11.3653 13.0612 13.5221 13.8909 15.6428 20.6380 20.9464 22.0905 22.7966 22.9648 23.2360 23.4425 23.9989 24.1331 24.4609 24.5742 24.8957 25.1831 25.4425 25.7243 26.0018 26.1317 26.7116 26.7228 27.0724 27.1473 27.4281 28.1689 28.4283 28.5772 29.0370 29.2882 29.6119 30.1502 30.2302 30.5475 30.6073 31.3222 31.4309 31.7609 31.9303 32.3505 32.6703 32.9707 33.2710 33.5461 34.0083 34.3347 34.5639 34.7615 35.3874 35.6551 35.8284 36.1737 36.4792 36.7915 37.0692 37.4635 37.8762 38.1860 38.3786 38.9991 39.2821 39.9912 40.3870 40.6722 42.1337 45.9197 46.4471 46.5961 46.7643 46.8794 46.9576 47.5130 47.6579 47.7217 47.7539 47.9512 47.9985 48.0334 48.1124 48.1291 48.1778 48.3406 48.4664 48.4756 48.6505 48.7844 48.8483 49.2758 49.4709 49.5444 49.7089 49.8038 50.1403 50.4732 51.4269 51.5085 51.9046 51.9680 53.0492 53.4222 53.6759 53.9046 54.2001 54.7275 54.9442 56.6334 57.4176 63.2910 65.6179 66.4661 67.1015 67.2027 68.1185 68.2053 68.8158 69.3688 69.6124 69.8284 71.6346 72.9268 73.0503 73.5490 73.6026 73.7373 74.2110 74.8532 75.1841 75.3974 78.0763 79.4884 84.0805 88.2970 89.3327 89.7504 270.9998 687.8998 688.8115 690.9588 691.6222 693.7568 694.6719 695.0666 695.6284 698.5305 890.6711 891.6975 900.4711 0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.698315 -0.420620 -0.380484 -0.418958 -0.759516 0.439270 0.432212 0.431045 -0.879911 0.496638 -0.858017 0.453138 0.473612 0.453350 -0.876969 0.480233 -0.894443 0.464866 0.451799 -0.869600 0.481167 0.435727 -0.885498 0.460672 0.453497 -0.901237 0.495309 0.491838 -0.850095 0.439450 0.463209 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3017 9.4206 9.3805 9.4190 8.7595 0.5607 0.5678 0.5690 8.8799 0.5034 8.8580 0.5469 0.5264 0.5466 8.8770 0.5198 8.8944 0.5351 0.5482 8.8696 0.5188 0.5643 8.8855 0.5393 0.5465 8.9012 0.5047 0.5082 8.8501 0.5605 0.5368 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.4206 -0.3805 -0.4190 -0.7595 0.4393 0.4322 0.4310 -0.8799 0.4966 -0.8580 0.4531 0.4736 0.4534 -0.8770 0.4802 -0.8944 0.4649 0.4518 -0.8696 0.4812 0.4357 -0.8855 0.4607 0.4535 -0.9012 0.4953 0.4918 -0.8501 0.4395 0.4632 3.6671 0.9734 1.0341 0.9938 1.8746 0.7872 0.7945 0.7969 1.6693 0.7824 1.7022 0.7843 0.8039 0.8099 1.6789 0.7867 1.6795 0.8109 0.8128 1.6964 0.7813 0.7926 1.6855 0.8086 0.8085 1.6760 0.7776 0.7869 1.7039 0.7928 0.7985 3.6671 0.9734 1.0341 0.9938 1.8746 0.7872 0.7945 0.7969 1.6693 0.7824 1.7022 0.7843 0.8039 0.8099 1.6789 0.7867 1.6795 0.8109 0.8128 1.6964 0.7813 0.7926 1.6855 0.8086 0.8085 1.6760 0.7776 0.7869 1.7039 0.7928 0.7985 -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 -0.0000 0.8864 0.9878 0.8334 0.8386 0.1200 0.7766 0.1328 0.7924 0.7942 0.2162 0.6226 0.5597 0.7667 0.1753 0.7115 0.6455 0.1056 0.6454 0.7048 0.2745 0.1647 0.6547 0.7899 0.1164 0.6882 0.7132 0.2356 0.5020 0.5479 0.7835 0.7059 0 1 0 2 0 3 0 4 3 20 4 5 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 18 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013896545 -1010.461334128623 -2.66046 2.37932 -0.28115 10.01364 -11.05972 -1.04608 -10.70264 10.15411 -0.54853 1.21417 3.08617 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.57,-1.2098,1.0977;-.0548,-.1315,.4681;.3213,-1.1827,2.4643;.0144,-2.4151,.5671;1.9885,-1.1101,.7699;2.5115,-1.7786,1.2181;-2.4239,3.0371,.741;2.5622,-1.1506,-2.4465;-1.7328,2.3744,.679;-1.108,2.2297,-.7042;-2.8142,.1155,1.5982;-2.1611,-.2248,2.2179;-2.1195,1.5331,1.0355;-2.7783,-.5043,.8513;1.947,-.6175,-1.9399;2.0388,-.8889,-1.0019;1.7948,2.1705,-1.4306;2.0396,2.1415,-.4733;2.0345,1.2896,-1.7682;-2.3123,-1.7562,-.583;-1.5073,-2.1238,-.1705;-2.8766,-2.5006,-.8045;-.9172,-.2206,-2.5154;-1.4639,-.7597,-1.9153;-.0076,-.5416,-2.4015;-.6758,2.1454,-1.6246;.3754,2.2238,-1.53;-.8555,1.2043,-1.9991;2.2756,1.7858,1.1956;1.417,1.9303,1.6035;2.3687,.8206,1.1907; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.8905922517 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 1.931e-02 Time for diagonalization 0.021 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 0.034 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 4 211.8008096 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-11.5900 -11.1677 -10.9922 -10.8264 -10.6825 -10.6326 -10.3591 -10.3041 -10.2356 -10.0645 -10.0009 2.3198 3.0462 3.3686 3.8264 4.2734 4.5087 5.1243 5.9428 6.4183 6.8954 7.1067 7.3723 7.8257 8.2611 8.3877 8.7245 8.8486 9.3556 9.9792 10.0618 10.3402 11.3695 13.0537 13.5204 13.8950 15.6403 20.6390 20.9529 22.0905 22.7989 22.9602 23.2405 23.4432 23.9937 24.1335 24.4553 24.5505 24.8922 25.1793 25.4430 25.7222 26.0021 26.1354 26.7059 26.7208 27.0753 27.1406 27.4258 28.1700 28.4280 28.5798 29.0778 29.2895 29.6110 30.1444 30.2371 30.5442 30.6032 31.3190 31.4299 31.7666 31.9435 32.3546 32.6700 32.9689 33.2794 33.5394 34.0085 34.3331 34.5573 34.7632 35.3887 35.6514 35.8298 36.1699 36.4787 36.7979 37.0525 37.4525 37.8754 38.1799 38.3992 38.9980 39.2750 39.9769 40.4014 40.6684 42.1409 45.9212 46.4443 46.5983 46.7660 46.8825 46.9533 47.5189 47.6584 47.7232 47.7582 47.9512 48.0025 48.0345 48.1136 48.1305 48.1800 48.3390 48.4710 48.4833 48.6531 48.7883 48.8492 49.2773 49.4722 49.5427 49.7139 49.8087 50.1393 50.4792 51.4274 51.5127 51.9014 51.9745 53.0487 53.4276 53.6776 53.9082 54.2152 54.7247 54.9552 56.6254 57.4232 63.2981 65.6031 66.5226 67.1061 67.1928 68.1138 68.2027 68.8297 69.3597 69.5877 69.8192 71.6381 72.9251 73.0981 73.5440 73.5923 73.7414 74.2048 74.8444 75.2294 75.4375 78.1105 79.4650 84.0844 88.2876 89.3278 89.7556 271.0029 687.9120 688.8187 690.9618 691.6296 693.7946 694.6690 695.0652 695.6457 698.5304 890.6663 891.6996 900.4672 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.698208 -0.420449 -0.380323 -0.419262 -0.759327 0.439218 0.432135 0.431019 -0.880014 0.496935 -0.858724 0.452901 0.473810 0.453839 -0.876925 0.480328 -0.894526 0.464699 0.451793 -0.869759 0.481522 0.435790 -0.885313 0.460582 0.453462 -0.901299 0.495307 0.491848 -0.849858 0.439369 0.463017 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3018 9.4204 9.3803 9.4193 8.7593 0.5608 0.5679 0.5690 8.8800 0.5031 8.8587 0.5471 0.5262 0.5462 8.8769 0.5197 8.8945 0.5353 0.5482 8.8698 0.5185 0.5642 8.8853 0.5394 0.5465 8.9013 0.5047 0.5082 8.8499 0.5606 0.5370 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6982 -0.4204 -0.3803 -0.4193 -0.7593 0.4392 0.4321 0.4310 -0.8800 0.4969 -0.8587 0.4529 0.4738 0.4538 -0.8769 0.4803 -0.8945 0.4647 0.4518 -0.8698 0.4815 0.4358 -0.8853 0.4606 0.4535 -0.9013 0.4953 0.4918 -0.8499 0.4394 0.4630 3.6672 0.9736 1.0343 0.9934 1.8747 0.7873 0.7945 0.7970 1.6691 0.7820 1.7016 0.7844 0.8038 0.8099 1.6790 0.7865 1.6794 0.8110 0.8129 1.6968 0.7810 0.7926 1.6856 0.8086 0.8085 1.6760 0.7778 0.7869 1.7038 0.7928 0.7986 3.6672 0.9736 1.0343 0.9934 1.8747 0.7873 0.7945 0.7970 1.6691 0.7820 1.7016 0.7844 0.8038 0.8099 1.6790 0.7865 1.6794 0.8110 0.8129 1.6968 0.7810 0.7926 1.6856 0.8086 0.8085 1.6760 0.7778 0.7869 1.7038 0.7928 0.7986 -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 -0.0000 0.8868 0.9883 0.8322 0.8390 0.1208 0.7767 0.1327 0.7925 0.7942 0.2170 0.6217 0.5585 0.7670 0.1761 0.7094 0.6454 0.1058 0.6460 0.7047 0.2740 0.1642 0.6536 0.7898 0.1157 0.6889 0.7133 0.2350 0.5026 0.5486 0.7837 0.7062 0 1 0 2 0 3 0 4 3 20 4 5 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 18 16 17 16 18 16 26 17 28 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013895070 -1010.461336760529 -2.67071 2.38642 -0.28429 9.99764 -11.04864 -1.05100 -10.69933 10.15212 -0.54721 1.21855 3.09730 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5708,-1.2086,1.0978;-.0534,-.1294,.4689;.3223,-1.1825,2.4643;.014,-2.4131,.5664;1.9894,-1.1104,.7696;2.5118,-1.7794,1.2175;-2.4298,3.0349,.7372;2.561,-1.151,-2.4473;-1.7373,2.3739,.6764;-1.11,2.2318,-.7041;-2.8158,.1147,1.5958;-2.1638,-.2243,2.2172;-2.1227,1.5316,1.0323;-2.7779,-.5061,.8497;1.9459,-.618,-1.9407;2.0399,-.8876,-1.0025;1.7951,2.1699,-1.4294;2.0415,2.1412,-.4726;2.0346,1.289,-1.7673;-2.3121,-1.7557,-.5817;-1.5078,-2.1228,-.1673;-2.8768,-2.4999,-.8012;-.9177,-.2198,-2.5157;-1.4647,-.7591,-1.916;-.0081,-.5408,-2.4015;-.6758,2.146,-1.6239;.3751,2.2238,-1.5278;-.8556,1.2046,-1.997;2.2814,1.7843,1.1962;1.4235,1.9291,1.6053;2.3738,.8191,1.1911; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.8343399576 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 1.933e-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 0.044 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 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.5708,-1.2086,1.0978;-.0534,-.1294,.4689;.3223,-1.1825,2.4643;.014,-2.4131,.5664;1.9894,-1.1104,.7696;2.5118,-1.7794,1.2175;-2.4298,3.0349,.7372;2.561,-1.151,-2.4473;-1.7373,2.3739,.6764;-1.11,2.2318,-.7041;-2.8158,.1147,1.5958;-2.1638,-.2243,2.2172;-2.1227,1.5316,1.0323;-2.7779,-.5061,.8497;1.9459,-.618,-1.9407;2.0399,-.8876,-1.0025;1.7951,2.1699,-1.4294;2.0415,2.1412,-.4726;2.0346,1.289,-1.7673;-2.3121,-1.7557,-.5817;-1.5078,-2.1228,-.1673;-2.8768,-2.4999,-.8012;-.9177,-.2198,-2.5157;-1.4647,-.7591,-1.916;-.0081,-.5408,-2.4015;-.6758,2.146,-1.6239;.3751,2.2238,-1.5278;-.8556,1.2046,-1.997;2.2814,1.7843,1.1962;1.4235,1.9291,1.6053;2.3738,.8191,1.1911; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.8343399576 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 1.933e-02 Time for diagonalization 0.020 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 0.037 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 4 211.8008096 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