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:1.1474,-.6793,1.1834;1.5333,-2.0113,1.3068;1.8913,-.1275,.0515;-.2016,-.583,.8629;1.3958,.103,2.3636;2.2646,-.0446,2.7396;-1.8031,1.559,1.6131;1.5112,-.7732,-1.4889;-2.4836,1.3179,.9583;-1.9207,1.8728,-.3652;-.1903,2.2182,2.4093;.3991,1.4382,2.5527;-2.4233,.359,.8713;-.1917,2.732,3.2186;1.1516,-1.1376,-2.3195;1.8836,-1.2075,-2.9352;.8727,2.6855,-.1311;.6003,2.7409,.8046;1.4126,1.8859,-.171;-2.477,-1.6025,-.9344;-3.2183,-2.1273,-1.2413;-1.7342,-2.2369,-.7961;-1.3105,.1351,-2.5756;-.4132,-.2438,-2.6416;-1.8274,-.5285,-2.0508;-1.401,2.1623,-1.1972;-.473,2.4131,-.8617;-1.3344,1.3057,-1.8397;-.3358,-3.2462,-.8637;.2292,-2.7615,-1.4813;.1191,-3.1615,-.0191; 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 1117.7004835892 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 2.131e-02 Time for diagonalization 0.018 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 0.030 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:1.1474,-.6793,1.1834;1.5333,-2.0113,1.3068;1.8913,-.1275,.0515;-.2016,-.583,.8629;1.3958,.103,2.3636;2.2646,-.0446,2.7396;-1.8031,1.559,1.6131;1.5112,-.7732,-1.4889;-2.4836,1.3179,.9583;-1.9207,1.8728,-.3652;-.1903,2.2182,2.4093;.3991,1.4382,2.5527;-2.4233,.359,.8713;-.1917,2.732,3.2186;1.1516,-1.1376,-2.3195;1.8836,-1.2075,-2.9352;.8727,2.6855,-.1311;.6003,2.7409,.8046;1.4126,1.8859,-.171;-2.477,-1.6025,-.9344;-3.2183,-2.1273,-1.2413;-1.7342,-2.2369,-.7961;-1.3105,.1351,-2.5756;-.4132,-.2438,-2.6416;-1.8274,-.5285,-2.0508;-1.401,2.1623,-1.1972;-.473,2.4131,-.8617;-1.3344,1.3057,-1.8397;-.3358,-3.2462,-.8637;.2292,-2.7615,-1.4813;.1191,-3.1615,-.0191; -1010.56105784 1117.70048359 -2128.26154143 -3628.67283032 1500.41128888 -2014.95562787 1004.39457002 2.00613951 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-11.6267 -11.2561 -10.8848 -10.8638 -10.7250 -10.5518 -10.4525 -10.3983 -10.2446 -10.0322 -9.8549 2.3265 2.9647 3.5237 4.1874 4.3445 4.7854 4.9003 5.8119 6.4831 7.0496 7.1732 7.4685 7.8270 8.0770 8.4008 8.5383 9.0657 9.2170 9.5294 10.2872 10.3967 10.6842 12.5124 13.5098 14.1701 15.5117 20.0793 20.8581 22.6168 22.9757 23.1726 23.4144 23.4870 23.8125 24.3705 24.4114 24.5518 24.8465 25.1279 25.1911 25.5877 25.9397 26.2432 26.5212 26.8720 27.1829 27.4381 27.4989 27.7595 28.1280 28.4726 29.0818 29.1572 29.8138 30.3722 30.5055 30.7279 31.0244 31.1160 31.5891 31.7323 31.9814 32.3528 32.6051 32.8348 33.0445 33.2599 33.6026 33.7294 34.0518 34.2145 34.8510 35.0766 35.9623 36.3408 36.3733 36.7361 37.0109 37.1258 37.3193 38.0907 38.4908 38.7558 39.9943 40.7166 41.6501 42.0968 42.5172 45.2834 46.2063 46.5650 46.8812 47.1269 47.3142 47.3891 47.5862 47.8060 47.8404 47.9073 47.9954 48.0660 48.1229 48.1662 48.2893 48.4354 48.4771 48.4951 48.6383 48.6900 48.8259 48.9499 49.2288 49.3766 49.5855 49.7138 49.8757 50.2711 51.0953 51.2805 51.4143 52.3054 52.6627 52.9817 53.3454 53.6750 54.1074 54.3315 54.9719 56.1634 57.6470 63.3573 65.6089 66.2995 66.5061 66.8155 67.4545 67.9755 69.2145 69.4977 69.6849 70.1857 71.7251 72.4393 72.9104 72.9903 73.1637 73.7495 74.6756 75.1640 75.4009 75.7105 77.6185 79.5927 84.0214 87.6312 89.2432 89.5867 270.9907 687.3688 688.7505 691.8410 692.5561 693.0305 693.9075 695.2555 696.0715 698.0809 889.7396 891.4916 899.6780 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 0.711782 -0.390902 -0.446689 -0.401535 -0.735299 0.438547 0.461582 0.480211 -0.862413 0.485867 -0.884007 0.488640 0.455819 0.433119 -0.876536 0.437808 -0.873627 0.456192 0.457140 -0.874929 0.426730 0.464909 -0.907220 0.460839 0.464365 -0.894400 0.486259 0.500195 -0.861821 0.441567 0.457806 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 4.2882 9.3909 9.4467 9.4015 8.7353 0.5615 0.5384 0.5198 8.8624 0.5141 8.8840 0.5114 0.5442 0.5669 8.8765 0.5622 8.8736 0.5438 0.5429 8.8749 0.5733 0.5351 8.9072 0.5392 0.5356 8.8944 0.5137 0.4998 8.8618 0.5584 0.5422 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 0.7118 -0.3909 -0.4467 -0.4015 -0.7353 0.4385 0.4616 0.4802 -0.8624 0.4859 -0.8840 0.4886 0.4558 0.4331 -0.8765 0.4378 -0.8736 0.4562 0.4571 -0.8749 0.4267 0.4649 -0.9072 0.4608 0.4644 -0.8944 0.4863 0.5002 -0.8618 0.4416 0.4578 3.6354 1.0203 0.9633 0.9998 1.8901 0.7867 0.8047 0.7851 1.7114 0.7930 1.6814 0.7766 0.7928 0.7957 1.6838 0.7915 1.6965 0.8117 0.7992 1.6720 0.7990 0.8104 1.6633 0.8083 0.8118 1.6836 0.7933 0.7692 1.6922 0.8153 0.7909 3.6354 1.0203 0.9633 0.9998 1.8901 0.7867 0.8047 0.7851 1.7114 0.7930 1.6814 0.7766 0.7928 0.7957 1.6838 0.7915 1.6965 0.8117 0.7992 1.6720 0.7990 0.8104 1.6633 0.8083 0.8118 1.6836 0.7933 0.7692 1.6922 0.8153 0.7909 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 0.9412 0.7290 0.9235 0.9355 0.1235 0.7731 0.1430 0.6936 0.1061 0.6548 0.2279 0.7512 0.5633 0.6251 0.7916 0.1202 0.7890 0.1203 0.6903 0.7290 0.2219 0.7979 0.6436 0.1741 0.1608 0.6857 0.6356 0.2849 0.5693 0.4832 0.7333 0.7467 0 1 0 2 0 3 0 4 2 7 4 5 4 11 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 17 14 15 14 23 16 17 16 18 16 26 19 20 19 21 19 24 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013774642 -1010.461641122923 -9.84228 10.49944 0.65716 6.89696 -6.65574 0.24122 -7.65976 7.89978 0.24001 0.74004 1.88102 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:1.1487,-.6786,1.1836;1.5343,-2.0105,1.3079;1.8937,-.1277,.0523;-.1999,-.5823,.8619;1.3964,.1042,2.3635;2.2644,-.0444,2.7409;-1.8026,1.5612,1.6145;1.5102,-.7704,-1.4899;-2.4831,1.3198,.9597;-1.9212,1.8726,-.365;-.1894,2.2192,2.4096;.3965,1.4364,2.5537;-2.4234,.3607,.8734;-.1921,2.731,3.2201;1.1509,-1.1398,-2.3183;1.8824,-1.21,-2.934;.8729,2.6859,-.1318;.6016,2.742,.804;1.4129,1.8863,-.1716;-2.4761,-1.6039,-.9373;-3.2172,-2.1293,-1.2443;-1.7336,-2.2383,-.7958;-1.3104,.1353,-2.5761;-.4129,-.2437,-2.6391;-1.8283,-.5266,-2.0499;-1.4015,2.162,-1.1974;-.4727,2.4099,-.8628;-1.3379,1.306,-1.8413;-.3359,-3.2473,-.8664;.23,-2.7607,-1.4816;.1162,-3.1624,-.0202; 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 1117.5687087472 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 2.130e-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 0.011 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 4 211.8008096 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:1.1487,-.6786,1.1836;1.5343,-2.0105,1.3079;1.8937,-.1277,.0523;-.1999,-.5823,.8619;1.3964,.1042,2.3635;2.2644,-.0444,2.7409;-1.8026,1.5612,1.6145;1.5102,-.7704,-1.4899;-2.4831,1.3198,.9597;-1.9212,1.8726,-.365;-.1894,2.2192,2.4096;.3965,1.4364,2.5537;-2.4234,.3607,.8734;-.1921,2.731,3.2201;1.1509,-1.1398,-2.3183;1.8824,-1.21,-2.934;.8729,2.6859,-.1318;.6016,2.742,.804;1.4129,1.8863,-.1716;-2.4761,-1.6039,-.9373;-3.2172,-2.1293,-1.2443;-1.7336,-2.2383,-.7958;-1.3104,.1353,-2.5761;-.4129,-.2437,-2.6391;-1.8283,-.5266,-2.0499;-1.4015,2.162,-1.1974;-.4727,2.4099,-.8628;-1.3379,1.306,-1.8413;-.3359,-3.2473,-.8664;.23,-2.7607,-1.4816;.1162,-3.1624,-.0202; -1010.56103362 1117.56870875 -2128.12974237 -3628.40674713 1500.27700476 -2014.95611146 1004.39507784 2.00613897 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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:1.1494,-.6781,1.1835;1.5346,-2.0098,1.3082;1.895,-.1273,.0527;-.1989,-.5815,.861;1.3964,.1048,2.3636;2.2638,-.0448,2.7421;-1.8025,1.5637,1.6151;1.51,-.7728,-1.4889;-2.4832,1.321,.9608;-1.9219,1.8728,-.3644;-.1903,2.219,2.4104;.3988,1.4382,2.5535;-2.4231,.3619,.8758;-.1929,2.7307,3.2209;1.1497,-1.1394,-2.318;1.8814,-1.212,-2.933;.873,2.6854,-.1325;.6025,2.7424,.8035;1.4126,1.8856,-.172;-2.4759,-1.6049,-.9388;-3.2166,-2.13,-1.2471;-1.7332,-2.2396,-.7984;-1.3111,.1352,-2.5759;-.414,-.2446,-2.6404;-1.8287,-.5274,-2.0501;-1.4023,2.1615,-1.1972;-.4745,2.4123,-.8623;-1.3357,1.3043,-1.8394;-.3358,-3.2474,-.8675;.2303,-2.7597,-1.482;.1158,-3.1633,-.021; 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 1117.5266731902 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 2.129e-02 Time for diagonalization 0.016 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 0.028 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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51.0931 51.2777 51.4181 52.3019 52.6542 52.9818 53.3440 53.6779 54.1099 54.3237 54.9644 56.1641 57.6526 63.3628 65.6128 66.3022 66.5115 66.8136 67.4571 67.9806 69.2103 69.4907 69.6912 70.1917 71.7330 72.4302 72.9013 72.9952 73.1538 73.7501 74.6741 75.1775 75.4090 75.7002 77.6106 79.6082 84.0270 87.6467 89.2491 89.5933 271.0031 687.3661 688.7431 691.8411 692.5596 693.0210 693.9085 695.2578 696.0871 698.0850 889.7468 891.5000 899.6884 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 0.711317 -0.390712 -0.446536 -0.401592 -0.735431 0.438602 0.461647 0.480244 -0.862360 0.485920 -0.884084 0.488642 0.455671 0.433037 -0.876360 0.438003 -0.873452 0.456151 0.457132 -0.875093 0.426734 0.464839 -0.907258 0.460841 0.464546 -0.894463 0.486194 0.500169 -0.861797 0.441848 0.457602 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 4.2887 9.3907 9.4465 9.4016 8.7354 0.5614 0.5384 0.5198 8.8624 0.5141 8.8841 0.5114 0.5443 0.5670 8.8764 0.5620 8.8735 0.5438 0.5429 8.8751 0.5733 0.5352 8.9073 0.5392 0.5355 8.8945 0.5138 0.4998 8.8618 0.5582 0.5424 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 0.7113 -0.3907 -0.4465 -0.4016 -0.7354 0.4386 0.4616 0.4802 -0.8624 0.4859 -0.8841 0.4886 0.4557 0.4330 -0.8764 0.4380 -0.8735 0.4562 0.4571 -0.8751 0.4267 0.4648 -0.9073 0.4608 0.4645 -0.8945 0.4862 0.5002 -0.8618 0.4418 0.4576 3.6361 1.0204 0.9635 0.9996 1.8900 0.7867 0.8048 0.7851 1.7114 0.7929 1.6813 0.7765 0.7927 0.7958 1.6844 0.7913 1.6966 0.8116 0.7992 1.6716 0.7990 0.8105 1.6634 0.8082 0.8116 1.6835 0.7934 0.7692 1.6924 0.8152 0.7909 3.6361 1.0204 0.9635 0.9996 1.8900 0.7867 0.8048 0.7851 1.7114 0.7929 1.6813 0.7765 0.7927 0.7958 1.6844 0.7913 1.6966 0.8116 0.7992 1.6716 0.7990 0.8105 1.6634 0.8082 0.8116 1.6835 0.7934 0.7692 1.6924 0.8152 0.7909 -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 0.9420 0.7294 0.9235 0.9353 0.1235 0.7731 0.1431 0.6931 0.1067 0.6549 0.2279 0.7517 0.5632 0.6250 0.7917 0.1195 0.7888 0.1202 0.6909 0.7290 0.2215 0.7979 0.6433 0.1745 0.1612 0.6858 0.6350 0.2854 0.5698 0.4827 0.7326 0.7472 0 1 0 2 0 3 0 4 2 7 4 5 4 11 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 17 14 15 14 23 16 17 16 18 16 26 19 20 19 21 19 24 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013770370 -1010.461662511745 -9.86677 10.51818 0.65142 6.88549 -6.64894 0.23655 -7.65342 7.89878 0.24536 0.73519 1.86870 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:1.1497,-.6773,1.1831;1.5346,-2.0091,1.3084;1.8958,-.1267,.0528;-.1985,-.5807,.8596;1.3959,.1058,2.3634;2.2623,-.045,2.7435;-1.8005,1.5667,1.6161;1.51,-.7742,-1.4882;-2.4823,1.3231,.9632;-1.9219,1.8733,-.3627;-.1908,2.2196,2.4117;.3989,1.439,2.5534;-2.4222,.364,.8796;-.1931,2.7303,3.2228;1.1487,-1.1405,-2.3169;1.8802,-1.2147,-2.9324;.8736,2.6854,-.1334;.6029,2.7436,.8023;1.4133,1.8856,-.1719;-2.4762,-1.6063,-.9404;-3.2162,-2.1308,-1.2517;-1.7329,-2.2411,-.8033;-1.3118,.1347,-2.5749;-.4141,-.2433,-2.6405;-1.8281,-.5308,-2.051;-1.4033,2.161,-1.1964;-.4748,2.4108,-.863;-1.3384,1.3038,-1.8394;-.3353,-3.247,-.8677;.2302,-2.7585,-1.4822;.1171,-3.1642,-.0216; 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 1117.5115404198 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 2.129e-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 0.011 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 4 211.8008096 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:1.1497,-.6773,1.1831;1.5346,-2.0091,1.3084;1.8958,-.1267,.0528;-.1985,-.5807,.8596;1.3959,.1058,2.3634;2.2623,-.045,2.7435;-1.8005,1.5667,1.6161;1.51,-.7742,-1.4882;-2.4823,1.3231,.9632;-1.9219,1.8733,-.3627;-.1908,2.2196,2.4117;.3989,1.439,2.5534;-2.4222,.364,.8796;-.1931,2.7303,3.2228;1.1487,-1.1405,-2.3169;1.8802,-1.2147,-2.9324;.8736,2.6854,-.1334;.6029,2.7436,.8023;1.4133,1.8856,-.1719;-2.4762,-1.6063,-.9404;-3.2162,-2.1308,-1.2517;-1.7329,-2.2411,-.8033;-1.3118,.1347,-2.5749;-.4141,-.2433,-2.6405;-1.8281,-.5308,-2.051;-1.4033,2.161,-1.1964;-.4748,2.4108,-.863;-1.3384,1.3038,-1.8394;-.3353,-3.247,-.8677;.2302,-2.7585,-1.4822;.1171,-3.1642,-.0216; -1010.56103146 1117.51154042 -2128.07257188 -3628.29879319 1500.22622131 -2014.95657115 1004.39553969 2.00613851 61.000109778053 61.000109778053 122.000219556107 -64.256280425899 -5.532048110844 -69.788328536743 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -681.7418 -681.2430 -681.2041 -531.4481 -531.0972 -530.8433 -530.7694 -530.6962 -530.5195 -530.3946 -530.2852 -530.0094 -191.7308 -35.3289 -34.0903 -33.9512 -32.0204 -31.0961 -30.9162 -30.7136 -30.6546 -30.4780 -30.2899 -29.9864 -29.8077 -17.4294 -17.3624 -17.1378 -17.0443 -16.8723 -16.5231 -16.4526 -16.4001 -16.2597 -16.0003 -15.6595 -14.9745 -14.7912 -13.9020 -13.5546 -13.2854 -12.9934 -12.7746 -12.7729 -12.5633 -12.5418 -12.2763 -12.2126 -11.7961 -11.7739 -11.6239 -11.2529 -10.8883 -10.8665 -10.7207 -10.5503 -10.4529 -10.3970 -10.2410 -10.0343 -9.8529 2.3263 2.9644 3.5253 4.1878 4.3444 4.7816 4.8933 5.8118 6.4744 7.0578 7.1775 7.4714 7.8237 8.0749 8.4035 8.5410 9.0668 9.2215 9.5317 10.2918 10.4005 10.6933 12.5189 13.5129 14.1683 15.5184 20.0846 20.8570 22.6091 22.9750 23.1628 23.4153 23.4845 23.8189 24.3722 24.4180 24.5512 24.8462 25.1277 25.1911 25.5888 25.9408 26.2314 26.5161 26.8729 27.1771 27.4432 27.5041 27.7620 28.1338 28.4917 29.0806 29.1613 29.8083 30.3712 30.5008 30.7345 31.0308 31.1169 31.5930 31.7309 31.9880 32.3452 32.6056 32.8401 33.0507 33.2579 33.6033 33.7280 34.0496 34.2068 34.8484 35.0732 35.9581 36.3216 36.3700 36.7347 37.0137 37.1210 37.3218 38.0841 38.4879 38.7540 39.9709 40.6960 41.6488 42.0850 42.5242 45.2871 46.2162 46.5694 46.8846 47.1213 47.3142 47.3910 47.5778 47.7950 47.8397 47.9050 47.9979 48.0647 48.1222 48.1721 48.2888 48.4331 48.4764 48.5001 48.6401 48.6933 48.8323 48.9503 49.2429 49.3790 49.5891 49.6821 49.8783 50.2754 51.0972 51.2763 51.4177 52.3064 52.6495 52.9800 53.3471 53.6768 54.1073 54.3239 54.9569 56.1651 57.6566 63.3616 65.6094 66.3117 66.5225 66.8229 67.4536 67.9802 69.2210 69.5006 69.6967 70.1879 71.7336 72.4335 72.9144 73.0057 73.1505 73.7530 74.6889 75.1722 75.4150 75.6918 77.6117 79.6174 84.0260 87.6525 89.2491 89.5928 271.0037 687.3689 688.7430 691.8465 692.5750 693.0159 693.9200 695.2622 696.0964 698.0847 889.7480 891.5006 899.6921 -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 0.711427 -0.390704 -0.446486 -0.401639 -0.735544 0.438595 0.461723 0.480360 -0.862444 0.485961 -0.884145 0.488650 0.455665 0.433027 -0.876359 0.438014 -0.873331 0.456018 0.457197 -0.874957 0.426630 0.464829 -0.907364 0.460792 0.464497 -0.894557 0.486113 0.500396 -0.861880 0.441883 0.457634 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 4.2886 9.3907 9.4465 9.4016 8.7355 0.5614 0.5383 0.5196 8.8624 0.5140 8.8841 0.5114 0.5443 0.5670 8.8764 0.5620 8.8733 0.5440 0.5428 8.8750 0.5734 0.5352 8.9074 0.5392 0.5355 8.8946 0.5139 0.4996 8.8619 0.5581 0.5424 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 0.7114 -0.3907 -0.4465 -0.4016 -0.7355 0.4386 0.4617 0.4804 -0.8624 0.4860 -0.8841 0.4886 0.4557 0.4330 -0.8764 0.4380 -0.8733 0.4560 0.4572 -0.8750 0.4266 0.4648 -0.9074 0.4608 0.4645 -0.8946 0.4861 0.5004 -0.8619 0.4419 0.4576 3.6360 1.0205 0.9636 0.9995 1.8899 0.7867 0.8048 0.7850 1.7113 0.7929 1.6812 0.7765 0.7926 0.7958 1.6845 0.7913 1.6966 0.8117 0.7992 1.6718 0.7991 0.8105 1.6631 0.8082 0.8117 1.6834 0.7935 0.7689 1.6924 0.8152 0.7909 3.6360 1.0205 0.9636 0.9995 1.8899 0.7867 0.8048 0.7850 1.7113 0.7929 1.6812 0.7765 0.7926 0.7958 1.6845 0.7913 1.6966 0.8117 0.7992 1.6718 0.7991 0.8105 1.6631 0.8082 0.8117 1.6834 0.7935 0.7689 1.6924 0.8152 0.7909 -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 0.9420 0.7294 0.9235 0.9351 0.1234 0.7731 0.1432 0.6926 0.1072 0.6548 0.2280 0.7519 0.5630 0.6249 0.7917 0.1190 0.7888 0.1200 0.6914 0.7289 0.2212 0.7980 0.6431 0.1751 0.1615 0.6860 0.6345 0.2854 0.5702 0.4825 0.7322 0.7472 0 1 0 2 0 3 0 4 2 7 4 5 4 11 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 17 14 15 14 23 16 17 16 18 16 26 19 20 19 21 19 24 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013769427 -1010.461666489618 -9.86707 10.52164 0.65457 6.87659 -6.64488 0.23171 -7.65535 7.89455 0.23921 0.73442 1.86676 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:1.1497,-.6773,1.1831;1.5346,-2.0091,1.3084;1.8958,-.1267,.0528;-.1985,-.5807,.8596;1.3959,.1058,2.3634;2.2623,-.045,2.7435;-1.8005,1.5667,1.6161;1.51,-.7742,-1.4882;-2.4823,1.3231,.9632;-1.9219,1.8733,-.3627;-.1908,2.2196,2.4117;.3989,1.439,2.5534;-2.4222,.364,.8796;-.1931,2.7303,3.2228;1.1487,-1.1405,-2.3169;1.8802,-1.2147,-2.9324;.8736,2.6854,-.1334;.6029,2.7436,.8023;1.4133,1.8856,-.1719;-2.4762,-1.6063,-.9404;-3.2162,-2.1308,-1.2517;-1.7329,-2.2411,-.8033;-1.3118,.1347,-2.5749;-.4141,-.2433,-2.6405;-1.8281,-.5308,-2.051;-1.4033,2.161,-1.1964;-.4748,2.4108,-.863;-1.3384,1.3038,-1.8394;-.3353,-3.247,-.8677;.2302,-2.7585,-1.4822;.1171,-3.1642,-.0216; 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 1117.5115404198 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 2.129e-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 0.011 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 4 211.8008096 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