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:-.4315,-1.5743,.3869;-.1944,-.1986,.3083;-.3216,-1.9639,1.7495;-1.7457,-1.8479,-.0368;.5675,-2.2164,-.4403;.4429,-3.1663,-.4942;-2.5641,1.1489,.2769;2.6629,.4723,-.4259;-2.9065,.7056,-.5095;-1.8661,1.0725,-1.6319;.6711,.2622,3.0218;.2553,-.5467,2.6796;-2.7445,-.2346,-.3384;.7343,.1458,3.9713;2.5063,1.1185,-1.1638;3.3691,1.4186,-1.4552;.3254,2.7825,-.7638;1.1803,2.3093,-.8016;-.0294,2.6496,.1402;-.8629,2.2557,1.6803;-.3479,1.5781,2.1566;-.9866,2.9806,2.2955;.635,-.4078,-2.6795;.5426,-1.1645,-2.0735;1.4099,.0714,-2.3346;-1.1104,1.3804,-2.238;-.5281,2.038,-1.6552;-.4856,.5877,-2.4574;2.8303,-.7029,.729;2.3671,-.3816,1.5114;2.2546,-1.4011,.3796; 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 1132.3556927035 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 2.023e-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 0.011 sec Total time needed 0.032 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:-.4315,-1.5743,.3869;-.1944,-.1986,.3083;-.3216,-1.9639,1.7495;-1.7457,-1.8479,-.0368;.5675,-2.2164,-.4403;.4429,-3.1663,-.4942;-2.5641,1.1489,.2769;2.6629,.4723,-.4259;-2.9065,.7056,-.5095;-1.8661,1.0725,-1.6319;.6711,.2622,3.0218;.2553,-.5467,2.6796;-2.7445,-.2346,-.3384;.7343,.1458,3.9713;2.5063,1.1185,-1.1638;3.3691,1.4186,-1.4552;.3254,2.7825,-.7638;1.1803,2.3093,-.8016;-.0294,2.6496,.1402;-.8629,2.2557,1.6803;-.3479,1.5781,2.1566;-.9866,2.9806,2.2955;.635,-.4078,-2.6795;.5426,-1.1645,-2.0735;1.4099,.0714,-2.3346;-1.1104,1.3804,-2.238;-.5281,2.038,-1.6552;-.4856,.5877,-2.4574;2.8303,-.7029,.729;2.3671,-.3816,1.5114;2.2546,-1.4011,.3796; -1010.56450593 1132.35569270 -2142.92019863 -3658.01435751 1515.09415887 -2014.93276519 1004.36825926 2.00616930 61.000069892492 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-10.9318 -10.7422 -10.6166 -10.5711 -10.5050 -10.3241 -10.3030 -10.2632 -9.9306 2.2679 3.1394 3.3805 3.7600 4.4217 4.9969 5.2479 5.8631 6.4387 6.7209 7.1092 7.2787 7.5954 7.9080 8.3477 8.7945 9.2797 9.3300 9.7083 9.9174 9.9282 11.1910 13.3270 13.3742 13.6975 15.6648 20.4949 21.1485 22.5973 22.6629 23.0124 23.3721 23.5638 23.7582 24.1427 24.2626 24.5864 25.0345 25.2600 25.4276 25.6558 26.0586 26.2993 26.3126 26.6584 26.8884 27.0615 27.6289 27.8585 28.0269 28.5775 29.0256 29.2314 29.6350 30.0672 30.1697 30.5426 30.8456 31.0369 31.3485 32.1131 32.2463 32.3654 32.7809 33.3577 33.3967 33.7305 34.0230 34.2563 34.6561 34.6696 35.4967 35.5995 36.0845 36.2321 36.9397 37.0925 37.4199 37.9661 38.1933 38.2779 38.4945 38.9006 39.5758 39.9735 40.4546 41.4456 42.1942 45.4597 46.3721 46.4947 46.6558 46.9014 47.0691 47.5542 47.6410 47.8194 47.9376 47.9691 48.0749 48.1015 48.1573 48.2260 48.2856 48.3425 48.4233 48.5384 48.5810 48.8142 49.0047 49.1282 49.3659 49.4367 49.6382 49.8616 50.0180 50.3138 51.1194 51.3874 51.6058 52.1585 52.7386 53.0621 53.5775 54.0297 54.2102 54.4316 55.3655 56.4168 57.4410 63.4568 65.6409 66.3438 66.5445 67.4123 67.8661 67.9792 68.1592 69.2525 69.8811 70.1824 71.9898 72.7065 72.9429 73.0289 73.3238 73.6742 74.0704 74.2671 74.7132 75.4602 76.7717 79.0185 84.4438 88.3534 89.3918 89.7500 270.7879 687.4622 688.7079 690.8431 692.8029 693.0761 694.1232 695.0130 695.2585 698.3554 890.9026 891.4961 900.1413 -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 0.694753 -0.424037 -0.409409 -0.395172 -0.744672 0.439155 0.446901 0.469059 -0.854989 0.491806 -0.871777 0.475745 0.474378 0.427509 -0.883664 0.433178 -0.900945 0.461482 0.462258 -0.866016 0.466176 0.426189 -0.884182 0.473008 0.449596 -0.888328 0.489722 0.495863 -0.861343 0.440204 0.467552 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 4.3052 9.4240 9.4094 9.3952 8.7447 0.5608 0.5531 0.5309 8.8550 0.5082 8.8718 0.5243 0.5256 0.5725 8.8837 0.5668 8.9009 0.5385 0.5377 8.8660 0.5338 0.5738 8.8842 0.5270 0.5504 8.8883 0.5103 0.5041 8.8613 0.5598 0.5324 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 0.6948 -0.4240 -0.4094 -0.3952 -0.7447 0.4392 0.4469 0.4691 -0.8550 0.4918 -0.8718 0.4757 0.4744 0.4275 -0.8837 0.4332 -0.9009 0.4615 0.4623 -0.8660 0.4662 0.4262 -0.8842 0.4730 0.4496 -0.8883 0.4897 0.4959 -0.8613 0.4402 0.4676 3.6704 0.9702 1.0084 1.0267 1.8854 0.7864 0.8007 0.8067 1.7217 0.7890 1.6702 0.7865 0.7874 0.7994 1.6809 0.7942 1.6715 0.8076 0.8101 1.6796 0.8032 0.7992 1.6927 0.7924 0.8158 1.6968 0.7846 0.7823 1.6999 0.8102 0.7928 3.6704 0.9702 1.0084 1.0267 1.8854 0.7864 0.8007 0.8067 1.7217 0.7890 1.6702 0.7865 0.7874 0.7994 1.6809 0.7942 1.6715 0.8076 0.8101 1.6796 0.8032 0.7992 1.6927 0.7924 0.8158 1.6968 0.7846 0.7823 1.6999 0.8102 0.7928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8799 0.8632 0.9073 0.8908 0.1073 0.7762 0.7558 0.6181 0.1843 0.2159 0.7010 0.5701 0.6719 0.7979 0.1158 0.7916 0.1236 0.1105 0.6805 0.6704 0.2683 0.1349 0.6788 0.7975 0.6891 0.7030 0.2370 0.5148 0.5420 0.7542 0.7066 0 1 0 2 0 3 0 4 2 11 4 5 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 17 14 24 16 17 16 18 16 26 18 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014122518 -1010.461749326102 7.74358 -6.67927 1.06431 14.01001 -13.40114 0.60887 -2.70467 4.27544 1.57077 1.99268 5.06500 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:-.4314,-1.5737,.3873;-.1941,-.1985,.3085;-.3226,-1.9635,1.7501;-1.7449,-1.8473,-.038;.5686,-2.2159,-.4389;.4452,-3.166,-.4932;-2.5642,1.1482,.2772;2.6655,.4693,-.4276;-2.9064,.7056,-.5097;-1.8675,1.0752,-1.6332;.6708,.2624,3.0212;.2566,-.5477,2.679;-2.7445,-.2347,-.3391;.7352,.1464,3.9707;2.5059,1.1187,-1.1627;3.368,1.4187,-1.4567;.3255,2.7826,-.7641;1.1799,2.3081,-.8013;-.0298,2.6495,.1396;-.8622,2.2562,1.6798;-.3505,1.5752,2.1552;-.9847,2.9799,2.296;.6346,-.4075,-2.6792;.5422,-1.1648,-2.0741;1.4098,.0706,-2.3336;-1.1103,1.3814,-2.2382;-.5285,2.0391,-1.655;-.4862,.5877,-2.4549;2.829,-.7014,.7297;2.3654,-.3824,1.513;2.2546,-1.4003,.3795; 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 1132.4609964215 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 2.023e-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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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:-.4314,-1.5734,.3875;-.1943,-.1985,.3086;-.3236,-1.963,1.7505;-1.7443,-1.8472,-.039;.5697,-2.2158,-.4375;.4475,-3.166,-.4919;-2.5644,1.1482,.2772;2.6636,.4707,-.4249;-2.9068,.706,-.5098;-1.8667,1.0745,-1.633;.6713,.2613,3.0205;.2561,-.5487,2.6788;-2.7448,-.2343,-.3395;.7355,.1464,3.9702;2.5054,1.1174,-1.1632;3.368,1.4176,-1.4557;.3256,2.7821,-.764;1.1799,2.3072,-.8012;-.0296,2.6486,.1398;-.8624,2.2549,1.6797;-.3484,1.5751,2.1543;-.9838,2.9794,2.2951;.6337,-.4076,-2.6791;.541,-1.1644,-2.0735;1.4088,.0705,-2.3331;-1.1108,1.3824,-2.2384;-.5282,2.0397,-1.655;-.4865,.5896,-2.4574;2.8291,-.7008,.7292;2.3662,-.3813,1.5127;2.2539,-1.3996,.3796; 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 1132.5514749749 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 2.022e-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 0.011 sec Total time needed 0.032 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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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:-.4314,-1.5734,.3875;-.1943,-.1985,.3086;-.3236,-1.963,1.7505;-1.7443,-1.8472,-.039;.5697,-2.2158,-.4375;.4475,-3.166,-.4919;-2.5644,1.1482,.2772;2.6636,.4707,-.4249;-2.9068,.706,-.5098;-1.8667,1.0745,-1.633;.6713,.2613,3.0205;.2561,-.5487,2.6788;-2.7448,-.2343,-.3395;.7355,.1464,3.9702;2.5054,1.1174,-1.1632;3.368,1.4176,-1.4557;.3256,2.7821,-.764;1.1799,2.3072,-.8012;-.0296,2.6486,.1398;-.8624,2.2549,1.6797;-.3484,1.5751,2.1543;-.9838,2.9794,2.2951;.6337,-.4076,-2.6791;.541,-1.1644,-2.0735;1.4088,.0705,-2.3331;-1.1108,1.3824,-2.2384;-.5282,2.0397,-1.655;-.4865,.5896,-2.4574;2.8291,-.7008,.7292;2.3662,-.3813,1.5127;2.2539,-1.3996,.3796; 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 1132.5514749749 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 2.022e-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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