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:1.0419,-1.3813,-.197;.719,-2.5103,.5581;-.1468,-.6317,-.4465;1.9064,-.5609,.5732;1.5852,-1.6882,-1.4932;2.4359,-2.1279,-1.4633;1.9156,1.4882,-.0457;1.0061,-.004,2.4784;1.4856,2.3291,-.2422;.5699,2.1412,-1.4093;-2.6795,-.945,.168;-3.1672,-1.6029,-.3327;.8546,2.4677,.499;-1.7491,-1.0227,-.1129;.2416,.3321,2.9596;-.3969,-.4181,2.9624;.6376,-.0843,-3.379;-.0244,-.6001,-3.8426;1.0697,-.7055,-2.7413;-1.4191,-1.7906,2.6836;-2.049,-1.5239,1.9985;-.8129,-2.3856,2.2299;-2.1722,1.8011,-.5733;-1.7482,2.0615,.2696;-2.5574,.926,-.3982;-.1693,1.9559,-2.1093;.0963,1.1122,-2.6304;-1.0372,1.8226,-1.5618;-.5276,2.3668,1.5889;-.6636,3.0941,2.2006;-.2898,1.5624,2.1482; 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 1117.9762878968 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 2.152e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 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:1.0419,-1.3813,-.197;.719,-2.5103,.5581;-.1468,-.6317,-.4465;1.9064,-.5609,.5732;1.5852,-1.6882,-1.4932;2.4359,-2.1279,-1.4633;1.9156,1.4882,-.0457;1.0061,-.004,2.4784;1.4856,2.3291,-.2422;.5699,2.1412,-1.4093;-2.6795,-.945,.168;-3.1672,-1.6029,-.3327;.8546,2.4677,.499;-1.7491,-1.0227,-.1129;.2416,.3321,2.9596;-.3969,-.4181,2.9624;.6376,-.0843,-3.379;-.0244,-.6001,-3.8426;1.0697,-.7055,-2.7413;-1.4191,-1.7906,2.6836;-2.049,-1.5239,1.9985;-.8129,-2.3856,2.2299;-2.1722,1.8011,-.5733;-1.7482,2.0615,.2696;-2.5574,.926,-.3982;-.1693,1.9559,-2.1093;.0963,1.1122,-2.6304;-1.0372,1.8226,-1.5618;-.5276,2.3668,1.5889;-.6636,3.0941,2.2006;-.2898,1.5624,2.1482; -1010.56162429 1117.97628790 -2128.53791219 -3628.67183290 1500.13392071 -2014.94952536 1004.38790107 2.00614675 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-11.8588 -11.4770 -10.9821 -10.8633 -10.7629 -10.6880 -10.6221 -10.5311 -10.1747 -10.0196 -9.9443 2.2674 3.0976 3.2844 3.8198 4.3751 4.4505 5.1322 5.6382 6.5152 6.7173 6.8907 7.2549 7.9109 8.0839 8.3353 8.7566 9.2057 9.4203 9.7550 9.9289 10.1013 10.7974 12.8789 13.0762 13.9685 15.0897 19.9154 21.1409 22.3350 22.6234 22.8239 23.0970 23.3677 23.7798 23.9545 24.1143 24.2850 24.5230 24.9369 25.2289 25.8361 25.8487 26.0357 26.1588 26.5452 26.8897 27.3336 27.5854 27.8027 28.3424 28.5396 28.9684 29.4276 29.7901 30.1677 30.4361 30.6045 30.9119 31.0349 31.3632 31.8478 32.0316 32.1784 32.4133 32.6660 32.7430 33.2113 33.4597 33.8472 34.1296 34.2618 34.3324 34.9115 35.1947 35.9251 36.2562 36.6935 37.0965 37.4171 37.5599 38.0981 38.5432 38.8229 40.4124 40.9738 41.7505 41.8264 42.5850 44.9322 46.0047 46.2818 46.5845 46.7296 47.0471 47.4744 47.6314 47.7246 47.8194 47.8668 47.8803 47.9242 48.0156 48.0971 48.1174 48.2401 48.2721 48.5725 48.6572 48.7215 48.8291 48.9193 49.1086 49.2667 49.3252 49.5446 50.1854 50.7560 51.1287 51.3972 51.4902 51.8124 52.0048 52.6048 52.9727 53.4460 53.8220 53.9582 54.2856 54.9266 57.0351 63.7025 65.2542 66.2158 66.4798 67.2545 67.5756 68.1872 68.5843 68.7381 69.3264 69.6269 71.9972 72.4335 72.9318 73.1898 73.7241 73.7799 74.8999 75.0131 75.6157 77.0038 77.3206 78.4197 83.7755 87.6736 89.0602 89.1436 270.7804 687.6384 688.8114 691.4585 692.3409 693.5912 694.0262 695.5631 695.9882 698.1238 889.5899 891.0582 899.1324 -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 0.708773 -0.391421 -0.433032 -0.414711 -0.732246 0.442391 0.459240 0.448780 -0.877569 0.493695 -0.868810 0.431302 0.460430 0.469877 -0.888705 0.463768 -0.871260 0.431506 0.494427 -0.854752 0.441783 0.441471 -0.889695 0.461851 0.452009 -0.891412 0.499158 0.492544 -0.892700 0.436428 0.476881 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 4.2912 9.3914 9.4330 9.4147 8.7322 0.5576 0.5408 0.5512 8.8776 0.5063 8.8688 0.5687 0.5396 0.5301 8.8887 0.5362 8.8713 0.5685 0.5056 8.8548 0.5582 0.5585 8.8897 0.5381 0.5480 8.8914 0.5008 0.5075 8.8927 0.5636 0.5231 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 0.7088 -0.3914 -0.4330 -0.4147 -0.7322 0.4424 0.4592 0.4488 -0.8776 0.4937 -0.8688 0.4313 0.4604 0.4699 -0.8887 0.4638 -0.8713 0.4315 0.4944 -0.8548 0.4418 0.4415 -0.8897 0.4619 0.4520 -0.8914 0.4992 0.4925 -0.8927 0.4364 0.4769 3.6424 1.0187 0.9678 0.9962 1.8969 0.7826 0.7946 0.8000 1.6953 0.7827 1.6845 0.7966 0.8113 0.7936 1.6725 0.8110 1.6890 0.7955 0.7761 1.6933 0.8169 0.8033 1.6807 0.8057 0.8138 1.6890 0.7805 0.7862 1.6813 0.7916 0.7985 3.6424 1.0187 0.9678 0.9962 1.8969 0.7826 0.7946 0.8000 1.6953 0.7827 1.6845 0.7966 0.8113 0.7936 1.6725 0.8110 1.6890 0.7955 0.7761 1.6933 0.8169 0.8033 1.6807 0.8057 0.8138 1.6890 0.7805 0.7862 1.6813 0.7916 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 0.9410 0.7908 0.8530 0.9439 0.1148 0.7698 0.1465 0.7341 0.7485 0.2435 0.6639 0.5396 0.7954 0.6647 0.1033 0.1448 0.6539 0.2111 0.1586 0.7939 0.6224 0.2293 0.7287 0.7618 0.6811 0.7088 0.2422 0.1229 0.5448 0.5382 0.7885 0.5835 0 1 0 2 0 3 0 4 2 13 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013684175 -1010.461279976843 -9.47508 8.76580 -0.70928 11.05180 -11.35579 -0.30400 -0.53865 -0.38061 -0.91925 1.20022 3.05070 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:1.0453,-1.3787,-.1983;.7237,-2.5048,.5601;-.1459,-.6352,-.4457;1.9093,-.5536,.5685;1.5872,-1.6868,-1.4941;2.4372,-2.1283,-1.463;1.9118,1.482,-.0475;1.0039,-.0049,2.4891;1.486,2.3262,-.2426;.5725,2.1359,-1.411;-2.6786,-.9482,.1728;-3.174,-1.599,-.3286;.8564,2.466,.4992;-1.7525,-1.0198,-.1221;.2359,.3319,2.9629;-.4009,-.4195,2.9654;.6372,-.0846,-3.382;-.0245,-.6041,-3.8425;1.0722,-.7021,-2.7416;-1.418,-1.7972,2.685;-2.0492,-1.526,2.0032;-.8106,-2.3868,2.2265;-2.173,1.8037,-.5731;-1.7473,2.0635,.2691;-2.5596,.9304,-.3965;-.1686,1.9556,-2.1106;.0955,1.1159,-2.6393;-1.0363,1.8217,-1.5635;-.5278,2.3675,1.5897;-.6617,3.0947,2.2013;-.2901,1.5624,2.1486; 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 1117.7362017903 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 2.144e-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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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:1.0508,-1.3728,-.2014;.7362,-2.4954,.5632;-.1453,-.6398,-.4459;1.9143,-.5392,.5581;1.5912,-1.6831,-1.4966;2.4397,-2.1274,-1.4632;1.9025,1.4664,-.0497;.9997,-.0059,2.5084;1.4875,2.317,-.2449;.5732,2.1355,-1.4131;-2.6809,-.947,.1755;-3.1832,-1.595,-.3216;.8595,2.4631,.4964;-1.7561,-1.0216,-.1207;.2248,.3311,2.9698;-.4086,-.4228,2.971;.6377,-.0856,-3.3886;-.0244,-.6088,-3.845;1.0758,-.7002,-2.7465;-1.4175,-1.8073,2.6858;-2.0488,-1.532,2.0061;-.806,-2.3886,2.2225;-2.1732,1.8108,-.5727;-1.7446,2.0694,.2683;-2.5636,.9408,-.3934;-.1669,1.9532,-2.1141;.0965,1.1126,-2.6413;-1.0365,1.8256,-1.5699;-.527,2.3679,1.5908;-.6586,3.0954,2.2021;-.2928,1.5618,2.1499; 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 1117.3333087590 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 2.135e-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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0.7967 0.8117 0.7941 1.6733 0.8112 1.6897 0.7955 0.7760 1.6930 0.8167 0.8035 1.6807 0.8057 0.8142 1.6887 0.7805 0.7864 1.6813 0.7916 0.7980 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9424 0.7955 0.8501 0.9451 0.1137 0.7698 0.1462 0.7289 0.7517 0.2452 0.6657 0.5377 0.7953 0.6665 0.1012 0.1435 0.6536 0.2096 0.1590 0.7938 0.6225 0.2297 0.7290 0.7615 0.6809 0.7115 0.2403 0.1231 0.5443 0.5402 0.7886 0.5844 0 1 0 2 0 3 0 4 2 13 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013659323 -1010.461402383820 -9.56105 8.83564 -0.72541 10.98536 -11.28626 -0.30090 -0.50442 -0.41108 -0.91550 1.20619 3.06590 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:1.0549,-1.3684,-.2038;.7482,-2.4901,.5649;-.1434,-.6401,-.4459;1.9196,-.5305,.551;1.5946,-1.6793,-1.499;2.4416,-2.1266,-1.4646;1.897,1.457,-.0514;.9961,-.0051,2.5242;1.488,2.3107,-.2475;.5757,2.1294,-1.4144;-2.6838,-.9443,.1794;-3.1904,-1.5909,-.3149;.8612,2.4603,.4939;-1.7598,-1.0212,-.118;.2154,.3307,2.9765;-.4154,-.4254,2.9747;.6375,-.0868,-3.3927;-.0247,-.6122,-3.8466;1.0777,-.7002,-2.7513;-1.4162,-1.8148,2.6851;-2.0493,-1.5399,2.0069;-.8017,-2.3908,2.2189;-2.1734,1.818,-.573;-1.7429,2.0753,.2675;-2.5665,.9497,-.3924;-.1656,1.9513,-2.116;.0959,1.1126,-2.6473;-1.0337,1.8238,-1.5718;-.5271,2.3681,1.5919;-.6573,3.0964,2.2027;-.2971,1.5617,2.1519; 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 1116.9144138864 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 2.132e-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 0.011 sec Total time needed 0.031 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:1.0549,-1.3684,-.2038;.7482,-2.4901,.5649;-.1434,-.6401,-.4459;1.9196,-.5305,.551;1.5946,-1.6793,-1.499;2.4416,-2.1266,-1.4646;1.897,1.457,-.0514;.9961,-.0051,2.5242;1.488,2.3107,-.2475;.5757,2.1294,-1.4144;-2.6838,-.9443,.1794;-3.1904,-1.5909,-.3149;.8612,2.4603,.4939;-1.7598,-1.0212,-.118;.2154,.3307,2.9765;-.4154,-.4254,2.9747;.6375,-.0868,-3.3927;-.0247,-.6122,-3.8466;1.0777,-.7002,-2.7513;-1.4162,-1.8148,2.6851;-2.0493,-1.5399,2.0069;-.8017,-2.3908,2.2189;-2.1734,1.818,-.573;-1.7429,2.0753,.2675;-2.5665,.9497,-.3924;-.1656,1.9513,-2.116;.0959,1.1126,-2.6473;-1.0337,1.8238,-1.5718;-.5271,2.3681,1.5919;-.6573,3.0964,2.2027;-.2971,1.5617,2.1519; -1010.56145394 1116.91441389 -2127.47586782 -3626.56621371 1499.09034588 -2014.95732459 1004.39587065 2.00613860 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-11.8588 -11.4599 -10.9837 -10.8551 -10.7666 -10.6776 -10.6087 -10.5304 -10.1874 -10.0219 -9.9462 2.2719 3.1116 3.2778 3.8065 4.3693 4.5111 5.1166 5.5947 6.5124 6.7178 6.8754 7.2511 7.9060 8.0925 8.3143 8.7390 9.2063 9.4048 9.7301 9.9549 10.0901 10.8484 12.9032 13.0624 13.9984 15.1323 19.9111 21.1462 22.3339 22.6388 22.8574 23.1202 23.3792 23.7911 23.9713 24.1365 24.2807 24.5400 24.9339 25.2241 25.8289 25.8733 26.0142 26.1549 26.5590 26.8959 27.3223 27.5908 27.7941 28.3319 28.5400 28.9344 29.4470 29.7631 30.1422 30.4102 30.5785 30.9417 31.0363 31.3174 31.7866 32.0541 32.1864 32.4154 32.6499 32.8073 33.1900 33.4773 33.8881 34.1447 34.2683 34.3151 34.8911 35.1721 35.8327 36.2395 36.6957 37.0967 37.4466 37.5284 38.0943 38.5094 38.8299 40.4213 40.8141 41.6813 41.8438 42.6861 44.9605 46.0351 46.2943 46.6307 46.8299 47.0438 47.4970 47.6483 47.7507 47.8272 47.8735 47.8938 47.9250 48.0259 48.1028 48.1161 48.2353 48.3060 48.5568 48.6473 48.7153 48.8247 48.9486 49.0765 49.2559 49.3896 49.5340 50.2178 50.7171 51.1288 51.3686 51.5705 51.8440 51.9760 52.5747 52.9785 53.4825 53.8152 53.9625 54.2899 54.9428 57.0717 63.8008 65.3418 66.1930 66.5806 67.2055 67.6187 68.1726 68.4920 68.6627 69.3202 69.6326 72.0019 72.3766 72.9617 73.1747 73.6893 73.7938 74.8479 74.9441 75.5160 77.0090 77.2043 78.3820 83.8721 87.6872 89.0494 89.2753 270.8779 687.6172 688.8037 691.4080 692.3262 693.5337 693.9443 695.5730 695.9346 698.0558 889.6331 891.1263 899.1714 -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 0.705111 -0.390103 -0.429941 -0.416331 -0.731667 0.442548 0.461511 0.447829 -0.879776 0.493957 -0.868604 0.431252 0.459734 0.469018 -0.886701 0.463918 -0.871087 0.431628 0.494418 -0.855103 0.441808 0.441483 -0.888768 0.461792 0.450615 -0.891234 0.499386 0.492369 -0.892586 0.436230 0.477295 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 4.2949 9.3901 9.4299 9.4163 8.7317 0.5575 0.5385 0.5522 8.8798 0.5060 8.8686 0.5687 0.5403 0.5310 8.8867 0.5361 8.8711 0.5684 0.5056 8.8551 0.5582 0.5585 8.8888 0.5382 0.5494 8.8912 0.5006 0.5076 8.8926 0.5638 0.5227 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 0.7051 -0.3901 -0.4299 -0.4163 -0.7317 0.4425 0.4615 0.4478 -0.8798 0.4940 -0.8686 0.4313 0.4597 0.4690 -0.8867 0.4639 -0.8711 0.4316 0.4944 -0.8551 0.4418 0.4415 -0.8888 0.4618 0.4506 -0.8912 0.4994 0.4924 -0.8926 0.4362 0.4773 3.6472 1.0200 0.9712 0.9941 1.8979 0.7824 0.7949 0.7987 1.6944 0.7824 1.6827 0.7967 0.8118 0.7945 1.6737 0.8111 1.6896 0.7954 0.7761 1.6929 0.8169 0.8035 1.6810 0.8058 0.8143 1.6890 0.7804 0.7870 1.6813 0.7917 0.7979 3.6472 1.0200 0.9712 0.9941 1.8979 0.7824 0.7949 0.7987 1.6944 0.7824 1.6827 0.7967 0.8118 0.7945 1.6737 0.8111 1.6896 0.7954 0.7761 1.6929 0.8169 0.8035 1.6810 0.8058 0.8143 1.6890 0.7804 0.7870 1.6813 0.7917 0.7979 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9424 0.7975 0.8490 0.9451 0.1129 0.7699 0.1462 0.7264 0.7535 0.2461 0.6666 0.5367 0.7953 0.6677 0.1000 0.1427 0.6535 0.2088 0.1590 0.7938 0.6226 0.2296 0.7290 0.7615 0.6810 0.7128 0.2396 0.1233 0.5445 0.5414 0.7887 0.5852 0 1 0 2 0 3 0 4 2 13 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013646856 -1010.461427524699 -9.61511 8.87809 -0.73702 10.94204 -11.25187 -0.30984 -0.48321 -0.42549 -0.90870 1.21034 3.07645 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:1.0599,-1.3637,-.2058;.7611,-2.4869,.5647;-.1394,-.6372,-.4452;1.9246,-.5235,.5475;1.5985,-1.6738,-1.5022;2.4429,-2.1258,-1.4678;1.8924,1.4469,-.0528;.9916,-.0017,2.5418;1.4875,2.3019,-.2509;.5771,2.1246,-1.4148;-2.6877,-.9417,.189;-3.1982,-1.5847,-.3066;.8631,2.4555,.4913;-1.7662,-1.0171,-.116;.2042,.3303,2.9853;-.4233,-.4287,2.9776;.6369,-.0893,-3.3981;-.0259,-.6163,-3.8486;1.0799,-.7014,-2.7584;-1.4122,-1.8243,2.6827;-2.0487,-1.5505,2.007;-.7944,-2.3937,2.2125;-2.1722,1.8252,-.5735;-1.7411,2.0827,.2667;-2.5661,.9573,-.3919;-.1628,1.9487,-2.1198;.0958,1.1066,-2.6469;-1.0319,1.8282,-1.5787;-.5283,2.3688,1.5932;-.6577,3.0987,2.2026;-.3039,1.5632,2.1553; 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 1116.4254252287 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 2.134e-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 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-11.8574 -11.4535 -10.9792 -10.8619 -10.7684 -10.6806 -10.6135 -10.5265 -10.1838 -10.0168 -9.9412 2.2660 3.1080 3.2769 3.8020 4.3713 4.5274 5.1052 5.5803 6.4857 6.7236 6.8733 7.2452 7.9106 8.0933 8.3118 8.7412 9.1934 9.4119 9.7285 9.9449 10.0831 10.8459 12.9145 13.0527 13.9897 15.1271 19.9098 21.1429 22.3305 22.6450 22.8602 23.1349 23.3857 23.7920 23.9808 24.1426 24.2911 24.5348 24.9466 25.2283 25.8259 25.8723 26.0136 26.1564 26.5643 26.8992 27.3174 27.5894 27.8053 28.3395 28.5436 28.9245 29.4597 29.7518 30.1364 30.4111 30.5680 30.9528 31.0403 31.2963 31.7783 32.0638 32.1977 32.4192 32.6470 32.8333 33.1920 33.4930 33.8917 34.1321 34.2738 34.3206 34.8649 35.1779 35.8107 36.2432 36.7040 37.0931 37.4169 37.4997 38.1113 38.4727 38.8303 40.4117 40.7327 41.6734 41.8382 42.7098 44.9632 46.0379 46.2867 46.6263 46.8372 47.0385 47.4955 47.6471 47.7531 47.8243 47.8768 47.8918 47.9278 48.0255 48.0979 48.1155 48.2371 48.3193 48.5580 48.6465 48.7194 48.8167 48.9445 49.0678 49.2536 49.3800 49.5277 50.2285 50.7023 51.1311 51.3602 51.5853 51.8475 51.9699 52.5549 52.9869 53.4967 53.8108 53.9664 54.2900 54.9415 57.0645 63.7893 65.3593 66.1992 66.5960 67.1652 67.6356 68.1604 68.4667 68.6764 69.2743 69.5972 71.9753 72.3730 72.9616 73.1687 73.6697 73.7984 74.7405 74.9190 75.5314 76.9652 77.1746 78.4279 83.8786 87.6878 89.0664 89.2444 270.8731 687.6145 688.7777 691.3893 692.3234 693.5298 693.9090 695.5816 695.9119 698.0659 889.6444 891.1135 899.1643 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 0.705562 -0.390457 -0.429497 -0.416744 -0.732129 0.442521 0.462644 0.447159 -0.880443 0.494220 -0.867619 0.431251 0.459669 0.468328 -0.886122 0.464006 -0.870628 0.431511 0.494174 -0.855297 0.441866 0.441487 -0.888655 0.461780 0.449847 -0.891023 0.499333 0.492150 -0.892372 0.436170 0.477309 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 4.2944 9.3905 9.4295 9.4167 8.7321 0.5575 0.5374 0.5528 8.8804 0.5058 8.8676 0.5687 0.5403 0.5317 8.8861 0.5360 8.8706 0.5685 0.5058 8.8553 0.5581 0.5585 8.8887 0.5382 0.5502 8.8910 0.5007 0.5079 8.8924 0.5638 0.5227 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 0.7056 -0.3905 -0.4295 -0.4167 -0.7321 0.4425 0.4626 0.4472 -0.8804 0.4942 -0.8676 0.4313 0.4597 0.4683 -0.8861 0.4640 -0.8706 0.4315 0.4942 -0.8553 0.4419 0.4415 -0.8887 0.4618 0.4498 -0.8910 0.4993 0.4921 -0.8924 0.4362 0.4773 3.6467 1.0196 0.9720 0.9935 1.8975 0.7824 0.7945 0.7986 1.6943 0.7819 1.6834 0.7967 0.8118 0.7951 1.6738 0.8110 1.6901 0.7955 0.7763 1.6928 0.8168 0.8036 1.6806 0.8059 0.8147 1.6893 0.7805 0.7875 1.6814 0.7917 0.7980 3.6467 1.0196 0.9720 0.9935 1.8975 0.7824 0.7945 0.7986 1.6943 0.7819 1.6834 0.7967 0.8118 0.7951 1.6738 0.8110 1.6901 0.7955 0.7763 1.6928 0.8168 0.8036 1.6806 0.8059 0.8147 1.6893 0.7805 0.7875 1.6814 0.7917 0.7980 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9418 0.7994 0.8482 0.9445 0.1118 0.7699 0.1463 0.7237 0.7554 0.2472 0.6676 0.5351 0.7954 0.6695 0.1418 0.6531 0.2079 0.1593 0.7939 0.6229 0.2298 0.7288 0.7613 0.6809 0.7143 0.2381 0.1234 0.5442 0.5436 0.7887 0.5862 0 1 0 2 0 3 0 4 2 13 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 12 28 14 15 14 30 15 19 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013634112 -1010.461436275720 -9.68023 8.92800 -0.75223 10.90678 -11.21408 -0.30730 -0.47164 -0.43684 -0.90848 1.21886 3.09809 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:1.0597,-1.3639,-.2048;.7587,-2.4897,.5618;-.1388,-.6353,-.4447;1.9228,-.5264,.5526;1.5986,-1.6724,-1.502;2.4421,-2.1262,-1.4688;1.8944,1.4474,-.0518;.9911,.0009,2.5416;1.4868,2.3008,-.251;.5789,2.1226,-1.4143;-2.6894,-.9394,.1899;-3.1958,-1.5845,-.3072;.8622,2.4543,.4911;-1.7665,-1.0177,-.109;.2035,.3306,2.9859;-.4224,-.4299,2.977;.6354,-.0901,-3.3979;-.0275,-.6179,-3.8473;1.0795,-.7007,-2.7575;-1.4095,-1.825,2.6802;-2.0459,-1.5514,2.0043;-.791,-2.3936,2.2101;-2.1722,1.8256,-.5743;-1.7413,2.0836,.2658;-2.5673,.9585,-.3917;-.1618,1.9496,-2.1201;.0961,1.109,-2.6504;-1.0297,1.8262,-1.5782;-.5297,2.3699,1.5929;-.6593,3.0994,2.2026;-.3063,1.564,2.1545; 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 1116.4504418430 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 2.137e-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 0.011 sec Total time needed 0.031 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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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:1.0597,-1.3639,-.2048;.7587,-2.4897,.5618;-.1388,-.6353,-.4447;1.9228,-.5264,.5526;1.5986,-1.6724,-1.502;2.4421,-2.1262,-1.4688;1.8944,1.4474,-.0518;.9911,.0009,2.5416;1.4868,2.3008,-.251;.5789,2.1226,-1.4143;-2.6894,-.9394,.1899;-3.1958,-1.5845,-.3072;.8622,2.4543,.4911;-1.7665,-1.0177,-.109;.2035,.3306,2.9859;-.4224,-.4299,2.977;.6354,-.0901,-3.3979;-.0275,-.6179,-3.8473;1.0795,-.7007,-2.7575;-1.4095,-1.825,2.6802;-2.0459,-1.5514,2.0043;-.791,-2.3936,2.2101;-2.1722,1.8256,-.5743;-1.7413,2.0836,.2658;-2.5673,.9585,-.3917;-.1618,1.9496,-2.1201;.0961,1.109,-2.6504;-1.0297,1.8262,-1.5782;-.5297,2.3699,1.5929;-.6593,3.0994,2.2026;-.3063,1.564,2.1545; 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 1116.4504418430 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 2.137e-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 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