Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9425,-1.0595,.1252;-2.225,-.8682,.6505;-.0223,-1.0472,1.2069;-.8633,-2.3274,-.4923;-.654,.0131,-.8135;.0498,-.2044,-1.4502;-1.2232,.945,2.4514;2.4215,1.3514,-.0277;1.9037,-2.1994,-1.8859;1.7084,-.3386,-2.3554;2.2865,.1257,-1.6813;-1.9268,3.5122,.5828;-.9934,3.4686,.3453;1.7835,.1547,-3.1702;-2.3516,2.9006,-.05;3.0961,.7846,-.45;3.1537,-.0099,.1247;-.9898,1.8417,2.7043;-1.5052,2.4166,2.1117;1.8901,-2.9913,-1.3283;.9755,-3.0255,-1.0202;.7882,2.0974,.4494;.4956,2.011,1.3722;.2635,1.4109,-.0053;-2.8938,1.5471,-1.1715;-3.4516,.9948,-.6206;-2.0696,1.0207,-1.2131;2.8526,-1.5825,.9361;1.9701,-1.4095,1.2837;2.6727,-2.1833,.1886; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1069.7292409877 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 2.024e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.134 sec -1 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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-6.4570 -6.4327 5.6511 6.3791 7.3349 7.5942 8.0429 8.5847 8.9871 9.5765 9.9939 10.4569 10.6740 11.1073 11.3008 11.6773 11.7447 11.9726 12.3136 12.3732 12.7253 13.0497 14.6415 16.2494 16.8475 17.9574 18.9782 25.5561 25.7517 26.1088 26.5106 26.8038 27.1527 27.4437 27.7726 28.0021 28.2784 28.7216 29.1272 29.2703 29.6587 29.6900 29.9729 30.3198 30.6705 30.7369 30.9171 31.2502 31.4628 31.7587 31.8695 32.1765 32.4146 32.7101 33.2271 33.8209 33.9276 34.2025 34.5401 34.6870 35.0863 35.3457 35.7445 36.0543 36.1540 36.3568 36.6531 36.7310 37.0141 37.1375 37.5528 38.3566 38.6829 38.8502 39.2060 39.8346 40.1821 40.3358 40.6359 41.1788 41.6058 41.7205 42.6729 43.0472 43.7142 44.4728 44.9639 46.0651 48.5375 49.4783 49.9080 50.2948 50.6441 51.1898 51.2982 51.3773 51.4065 51.5421 51.6136 51.6937 51.7983 51.9543 51.9871 52.0580 52.1043 52.1762 52.2575 52.3067 52.4870 52.6121 52.6690 52.7377 52.9334 52.9792 53.0552 53.3100 53.4777 53.9453 54.6166 54.9666 55.7105 56.1440 56.3028 56.6698 56.9108 57.4175 58.2231 58.4934 59.0047 60.3981 60.6716 66.3914 69.2877 69.8062 70.0616 70.6924 71.0652 71.3996 71.5646 71.9465 72.4385 73.1569 73.3517 74.9762 76.4321 76.5479 76.9822 77.1999 77.2548 77.5579 77.9197 78.5021 79.0018 88.2928 91.2266 92.3986 92.6955 274.1413 690.8050 692.3400 693.7231 695.2746 696.5661 697.0324 697.8683 699.3121 699.9220 893.9282 895.0844 902.7766 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.703114 -0.407550 -0.424212 -0.411079 -0.796791 0.461033 0.436879 0.444652 0.438914 -0.886938 0.456183 -0.888721 0.414838 0.414524 0.435990 -0.913087 0.445595 -0.879358 0.428397 -0.887198 0.444146 -0.903822 0.433554 0.448796 -0.876532 0.419493 0.465764 -0.891533 0.439368 0.435582 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2969 9.4076 9.4242 9.4111 8.7968 0.5390 0.5631 0.5553 0.5611 8.8869 0.5438 8.8887 0.5852 0.5855 0.5640 8.9131 0.5544 8.8794 0.5716 8.8872 0.5559 8.9038 0.5664 0.5512 8.8765 0.5805 0.5342 8.8915 0.5606 0.5644 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7031 -0.4076 -0.4242 -0.4111 -0.7968 0.4610 0.4369 0.4447 0.4389 -0.8869 0.4562 -0.8887 0.4148 0.4145 0.4360 -0.9131 0.4456 -0.8794 0.4284 -0.8872 0.4441 -0.9038 0.4336 0.4488 -0.8765 0.4195 0.4658 -0.8915 0.4394 0.4356 3.6606 0.9885 0.9776 0.9998 1.8503 0.8036 0.8027 0.8247 0.8221 1.6560 0.8219 1.6332 0.8339 0.8089 0.8359 1.6421 0.8276 1.6390 0.8404 1.6499 0.8122 1.6544 0.8327 0.8217 1.6593 0.8114 0.8032 1.6486 0.8157 0.8343 3.6606 0.9885 0.9776 0.9998 1.8503 0.8036 0.8027 0.8247 0.8221 1.6560 0.8219 1.6332 0.8339 0.8089 0.8359 1.6421 0.8276 1.6390 0.8404 1.6499 0.8122 1.6544 0.8327 0.8217 1.6593 0.8114 0.8032 1.6486 0.8157 0.8343 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9425,-1.0572,.1262;-2.2225,-.8593,.6553;-.02,-1.0477,1.2053;-.8689,-2.3249,-.4908;-.6515,.015,-.8131;.0497,-.2062,-1.4499;-1.2241,.944,2.4553;2.4198,1.3503,-.0298;1.9064,-2.1961,-1.8858;1.7043,-.3341,-2.3532;2.2827,.1311,-1.6788;-1.9279,3.5061,.5837;-.9959,3.4678,.3397;1.7947,.1497,-3.1744;-2.3546,2.8979,-.0507;3.0944,.7817,-.4489;3.1483,-.0123,.1264;-.9862,1.8423,2.7;-1.5081,2.4137,2.1094;1.8912,-2.9903,-1.3305;.9769,-3.0231,-1.0232;.7879,2.1026,.4483;.5026,2.0046,1.3722;.2667,1.4144,-.0081;-2.8965,1.5458,-1.171;-3.4491,.9913,-.6156;-2.0693,1.0241,-1.2134;2.8514,-1.5849,.9375;1.9686,-1.4118,1.2853;2.671,-2.1851,.1898; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.0947923183 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 2.025e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.027 sec -1 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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4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9402,-1.0505,.1289;-2.2143,-.8409,.6683;-.0109,-1.048,1.2009;-.8798,-2.3175,-.488;-.6476,.0213,-.8126;.0477,-.2053,-1.452;-1.2266,.9415,2.4571;2.4201,1.3467,-.0294;1.9104,-2.1864,-1.8851;1.696,-.3261,-2.3491;2.2796,.1345,-1.6733;-1.9372,3.4991,.5829;-1.0049,3.4599,.3403;1.8229,.1371,-3.1817;-2.3634,2.8884,-.0488;3.0907,.7732,-.4474;3.1403,-.0208,.1282;-.9855,1.8401,2.6989;-1.4973,2.4106,2.0975;1.8933,-2.9858,-1.3359;.9788,-3.02,-1.0327;.7969,2.1058,.4443;.504,2.011,1.366;.2671,1.4251,-.0139;-2.9036,1.5422,-1.1689;-3.4432,.9829,-.6034;-2.0717,1.0291,-1.2173;2.847,-1.5899,.9418;1.9629,-1.4194,1.2889;2.6683,-2.1885,.1927; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.7725909724 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 2.027e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 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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0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9260 0.8574 0.8955 0.8723 0.6721 0.1252 0.1210 0.1176 0.7771 0.6945 0.1284 0.7254 0.5952 0.8059 0.2209 0.7681 0.6959 0.1310 0.1418 0.6741 0.1547 0.7094 0.1117 0.7436 0.1334 0.7209 0.6837 0.7962 0.6799 0.7442 0.7038 0 1 0 2 0 3 0 4 4 5 4 23 4 26 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 18 14 24 15 16 16 27 17 18 17 22 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013274633 -1009.954157644227 9.70524 -9.79170 -0.08646 12.30899 -12.42542 -0.11643 -4.52980 3.28749 -1.24231 1.25075 3.17914 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9381,-1.0487,.1293;-2.2115,-.8392,.6709;-.0073,-1.0476,1.2001;-.8799,-2.3152,-.4884;-.6478,.0236,-.8124;.0474,-.2009,-1.4535;-1.2257,.9418,2.4547;2.4186,1.3455,-.0271;1.9089,-2.1843,-1.8849;1.6997,-.3293,-2.3499;2.2789,.134,-1.6718;-1.9369,3.4965,.5846;-1.0054,3.4616,.3382;1.8241,.1354,-3.1799;-2.3639,2.8877,-.0489;3.0887,.7718,-.4462;3.1396,-.0223,.1294;-.9846,1.84,2.6971;-1.5007,2.4109,2.0998;1.8932,-2.9847,-1.3374;.9784,-3.0212,-1.0344;.7957,2.1085,.4426;.5048,2.0115,1.3648;.2695,1.4249,-.0153;-2.9048,1.5417,-1.1667;-3.4432,.9814,-.6018;-2.0744,1.0268,-1.2195;2.8462,-1.5914,.9427;1.9619,-1.4202,1.2884;2.6683,-2.1892,.1928; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1070.9866933846 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 2.028e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.065 sec -1 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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-6.4407 -6.4196 5.6571 6.3887 7.3404 7.5980 8.0590 8.5857 9.0151 9.5959 10.0076 10.4710 10.7057 11.1419 11.3237 11.6836 11.7507 12.0124 12.3361 12.4071 12.7625 13.0528 14.6639 16.2267 16.8328 17.9928 18.9779 25.5401 25.7541 26.0828 26.4619 26.8103 27.1480 27.4424 27.7588 27.9852 28.2803 28.7164 29.1227 29.2747 29.6411 29.7285 30.0022 30.3406 30.6924 30.7554 30.9219 31.2570 31.4837 31.7950 31.8757 32.1816 32.4355 32.7126 33.2438 33.8753 33.9703 34.2428 34.5737 34.6342 35.0703 35.3557 35.7489 36.0698 36.1570 36.3253 36.6197 36.7930 37.0380 37.0978 37.5845 38.3521 38.7007 38.8763 39.2419 39.8431 40.2044 40.3695 40.6986 41.1918 41.6402 41.7698 42.7727 43.0586 43.6868 44.5024 44.9825 46.0328 48.5601 49.4853 49.9610 50.2954 50.6699 51.2089 51.3036 51.3784 51.4213 51.5388 51.6234 51.6933 51.8307 51.9539 51.9950 52.0655 52.1015 52.1870 52.2687 52.3211 52.5053 52.6093 52.7020 52.7367 52.9403 52.9728 53.0635 53.3056 53.4805 53.9518 54.6080 54.9639 55.7107 56.1587 56.3347 56.6597 56.9095 57.4326 58.2407 58.5008 59.0136 60.4078 60.7101 66.3481 69.3896 69.7874 70.1212 70.6808 71.0561 71.4253 71.5681 71.9634 72.5094 73.1501 73.3874 74.9686 76.4543 76.5575 76.9683 77.1701 77.2602 77.6257 77.9642 78.5149 79.1529 88.2683 91.2605 92.3967 92.7567 274.1616 690.8017 692.3122 693.7761 695.3399 696.5792 697.0610 697.9376 699.3815 699.9763 893.9775 895.1231 902.8046 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.701637 -0.408378 -0.422900 -0.409730 -0.798242 0.462574 0.436409 0.445220 0.438317 -0.887301 0.456588 -0.888628 0.414861 0.413538 0.436456 -0.913458 0.445947 -0.880481 0.428730 -0.886562 0.443286 -0.903563 0.433695 0.448857 -0.875781 0.420247 0.465023 -0.891758 0.440131 0.435267 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2984 9.4084 9.4229 9.4097 8.7982 0.5374 0.5636 0.5548 0.5617 8.8873 0.5434 8.8886 0.5851 0.5865 0.5635 8.9135 0.5541 8.8805 0.5713 8.8866 0.5567 8.9036 0.5663 0.5511 8.8758 0.5798 0.5350 8.8918 0.5599 0.5647 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7016 -0.4084 -0.4229 -0.4097 -0.7982 0.4626 0.4364 0.4452 0.4383 -0.8873 0.4566 -0.8886 0.4149 0.4135 0.4365 -0.9135 0.4459 -0.8805 0.4287 -0.8866 0.4433 -0.9036 0.4337 0.4489 -0.8758 0.4202 0.4650 -0.8918 0.4401 0.4353 3.6629 0.9876 0.9795 1.0011 1.8491 0.8019 0.8033 0.8245 0.8234 1.6557 0.8206 1.6340 0.8337 0.8099 0.8358 1.6421 0.8277 1.6376 0.8403 1.6498 0.8120 1.6551 0.8324 0.8217 1.6612 0.8113 0.8038 1.6492 0.8156 0.8344 3.6629 0.9876 0.9795 1.0011 1.8491 0.8019 0.8033 0.8245 0.8234 1.6557 0.8206 1.6340 0.8337 0.8099 0.8358 1.6421 0.8277 1.6376 0.8403 1.6498 0.8120 1.6551 0.8324 0.8217 1.6612 0.8113 0.8038 1.6492 0.8156 0.8344 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9256 0.8570 0.8961 0.8719 0.6727 0.1253 0.1209 0.1174 0.7770 0.6943 0.1288 0.7246 0.5949 0.8056 0.2212 0.7681 0.6958 0.1309 0.1417 0.6739 0.1549 0.7092 0.1116 0.7440 0.1333 0.7209 0.6835 0.7961 0.6800 0.7438 0.7038 0 1 0 2 0 3 0 4 4 5 4 23 4 26 5 9 6 17 7 15 7 21 8 19 9 10 9 13 10 15 11 12 11 14 11 18 14 24 15 16 16 27 17 18 17 22 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013279622 -1009.954196330123 9.68350 -9.77733 -0.09383 12.29765 -12.40966 -0.11201 -4.53481 3.29028 -1.24453 1.25308 3.18507 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9336,-1.0448,.1299;-2.2045,-.8338,.6773;.0017,-1.046,1.1972;-.8812,-2.3111,-.4884;-.6477,.0277,-.8127;.0467,-.1944,-1.4566;-1.2236,.9431,2.45;2.4148,1.3435,-.0252;1.9053,-2.1781,-1.8851;1.704,-.3328,-2.3501;2.283,.1271,-1.6687;-1.9394,3.494,.5851;-1.0087,3.4635,.3353;1.8338,.1301,-3.1776;-2.3664,2.8829,-.0471;3.0848,.7681,-.4432;3.1361,-.0251,.1343;-.9841,1.8412,2.6931;-1.5063,2.4115,2.1005;1.8922,-2.982,-1.3428;.9777,-3.0226,-1.038;.794,2.1128,.4402;.5057,2.0133,1.3631;.2701,1.427,-.0174;-2.9105,1.5387,-1.1652;-3.4421,.9781,-.5951;-2.0768,1.0291,-1.2176;2.8456,-1.5961,.9434;1.9608,-1.4232,1.2866;2.6681,-2.1921,.1918; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1071.3808548453 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 2.029e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 sec -1 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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3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9265,-1.0381,.1312;-2.1928,-.8215,.6883;.0161,-1.0419,1.1924;-.8841,-2.3049,-.4861;-.645,.0336,-.8136;.0477,-.1876,-1.46;-1.2238,.9439,2.4445;2.4112,1.338,-.0215;1.9007,-2.1698,-1.8872;1.7112,-.3369,-2.3486;2.2794,.1307,-1.6624;-1.9466,3.4909,.5867;-1.0164,3.4665,.3343;1.853,.1159,-3.1792;-2.3727,2.8817,-.0483;3.0816,.7608,-.4374;3.1317,-.0324,.1407;-.9847,1.8415,2.6897;-1.5073,2.4127,2.0984;1.8903,-2.9778,-1.3504;.9762,-3.0237,-1.0453;.7948,2.1174,.4375;.504,2.0194,1.3598;.2702,1.4326,-.021;-2.916,1.5348,-1.1581;-3.4425,.9714,-.5868;-2.083,1.0251,-1.2191;2.8449,-1.6044,.9443;1.9589,-1.4313,1.2846;2.6691,-2.1969,.1897; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1072.0172002109 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 2.028e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.027 sec -1 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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3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9227,-1.0345,.1325;-2.1863,-.8144,.6947;.0238,-1.0389,1.1904;-.8853,-2.302,-.4833;-.6434,.0359,-.8141;.0482,-.1857,-1.4612;-1.2251,.9448,2.4426;2.4079,1.3341,-.0169;1.8991,-2.1648,-1.8877;1.7119,-.3368,-2.347;2.2841,.1255,-1.6602;-1.9512,3.4918,.5863;-1.0213,3.4681,.3333;1.8655,.1094,-3.18;-2.3773,2.8813,-.0473;3.0789,.7587,-.4341;3.1305,-.0363,.1415;-.9858,1.8424,2.6878;-1.5084,2.4137,2.0965;1.8886,-2.9764,-1.3556;.9751,-3.0234,-1.0495;.7937,2.1205,.4363;.5024,2.0221,1.3585;.2695,1.4358,-.0228;-2.9185,1.5329,-1.1548;-3.4431,.9687,-.5824;-2.0858,1.0233,-1.2193;2.8456,-1.6092,.9431;1.9591,-1.4374,1.2831;2.6702,-2.1996,.1867; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1072.3054156874 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 2.027e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.066 sec -1 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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3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9159,-1.0301,.1356;-2.1757,-.8054,.7037;.0354,-1.0326,1.1895;-.8837,-2.2999,-.4754;-.6403,.036,-.8161;.0513,-.187,-1.4614;-1.2304,.9484,2.44;2.406,1.3304,-.0109;1.8967,-2.1605,-1.8912;1.7161,-.3383,-2.3456;2.2894,.1219,-1.6582;-1.9611,3.4998,.5815;-1.0306,3.4724,.3321;1.8788,.1009,-3.1809;-2.3853,2.8797,-.0437;3.0771,.7548,-.4273;3.128,-.0413,.1468;-.9916,1.8463,2.6856;-1.5123,2.4172,2.0923;1.8848,-2.9769,-1.3654;.9729,-3.0226,-1.0557;.7921,2.1228,.437;.4958,2.0255,1.3577;.2657,1.4419,-.0252;-2.9236,1.5287,-1.1555;-3.443,.9668,-.5749;-2.0845,1.0288,-1.2122;2.8506,-1.6207,.9368;1.9647,-1.4491,1.2793;2.6726,-2.2082,.179; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1072.2883296203 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 2.027e-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 0.020 sec Total time needed 0.037 sec -1 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;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9159,-1.0301,.1356;-2.1757,-.8054,.7037;.0354,-1.0326,1.1895;-.8837,-2.2999,-.4754;-.6403,.036,-.8161;.0513,-.187,-1.4614;-1.2304,.9484,2.44;2.406,1.3304,-.0109;1.8967,-2.1605,-1.8912;1.7161,-.3383,-2.3456;2.2894,.1219,-1.6582;-1.9611,3.4998,.5815;-1.0306,3.4724,.3321;1.8788,.1009,-3.1809;-2.3853,2.8797,-.0437;3.0771,.7548,-.4273;3.128,-.0413,.1468;-.9916,1.8463,2.6856;-1.5123,2.4172,2.0923;1.8848,-2.9769,-1.3654;.9729,-3.0226,-1.0557;.7921,2.1228,.437;.4958,2.0255,1.3577;.2657,1.4419,-.0252;-2.9236,1.5287,-1.1555;-3.443,.9668,-.5749;-2.0845,1.0288,-1.2122;2.8506,-1.6207,.9368;1.9647,-1.4491,1.2793;2.6726,-2.2082,.179; -1010.05150444 1072.28832962 -2082.33983406 -3553.83417681 1471.49434275 -2014.05000778 1003.99850334 2.00602889 61.000006085583 61.000006085583 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-6.4479 -6.4285 5.6728 6.3925 7.3646 7.6100 8.0691 8.5997 8.9989 9.6263 10.0448 10.4890 10.7463 11.1371 11.3269 11.7231 11.7689 12.0108 12.3493 12.4426 12.7984 13.0270 14.6468 16.2239 16.7951 17.9774 18.9865 25.5352 25.7756 26.0719 26.4249 26.8077 27.1864 27.4373 27.7437 27.9814 28.2679 28.7254 29.1189 29.2608 29.6100 29.7429 30.0064 30.3282 30.7050 30.7485 30.9421 31.2517 31.4876 31.8090 31.8674 32.1868 32.4475 32.7629 33.2995 33.8765 33.9634 34.2403 34.5653 34.6259 35.0607 35.3546 35.7272 36.0839 36.1708 36.2938 36.6134 36.8813 37.0436 37.0907 37.5921 38.3543 38.7166 38.8865 39.2858 39.8344 40.2181 40.4034 40.7725 41.1620 41.7072 41.8281 42.9485 43.0385 43.7642 44.5357 45.0257 45.9826 48.5458 49.4872 49.9947 50.2824 50.6669 51.2087 51.3379 51.3851 51.4104 51.5354 51.6224 51.7060 51.8355 51.9731 51.9847 52.0708 52.1190 52.1990 52.2633 52.3288 52.5410 52.6235 52.6932 52.7455 52.9254 52.9823 53.0571 53.2698 53.4619 53.9350 54.5625 54.9395 55.7174 56.1522 56.3427 56.6555 56.9532 57.4396 58.3003 58.4804 59.0209 60.4226 60.7278 66.3670 69.4092 69.8692 70.1528 70.6367 71.0643 71.4338 71.7139 72.0166 72.4731 73.2028 73.4355 74.9793 76.4966 76.5926 77.0106 77.1504 77.3213 77.6090 78.0112 78.5285 79.3026 88.2679 91.2171 92.4019 92.7420 274.1450 690.8161 692.2994 693.8287 695.5033 696.6105 697.1157 697.9587 699.4181 699.9829 893.9710 895.1557 902.7884 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.701272 -0.409496 -0.422907 -0.408490 -0.797034 0.462710 0.436735 0.445535 0.439224 -0.887896 0.457696 -0.887711 0.414653 0.413935 0.436084 -0.914070 0.446282 -0.880772 0.428341 -0.888491 0.441740 -0.903508 0.433661 0.448835 -0.874838 0.420579 0.464754 -0.892421 0.441081 0.434517 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2987 9.4095 9.4229 9.4085 8.7970 0.5373 0.5633 0.5545 0.5608 8.8879 0.5423 8.8877 0.5853 0.5861 0.5639 8.9141 0.5537 8.8808 0.5717 8.8885 0.5583 8.9035 0.5663 0.5512 8.8748 0.5794 0.5352 8.8924 0.5589 0.5655 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7013 -0.4095 -0.4229 -0.4085 -0.7970 0.4627 0.4367 0.4455 0.4392 -0.8879 0.4577 -0.8877 0.4147 0.4139 0.4361 -0.9141 0.4463 -0.8808 0.4283 -0.8885 0.4417 -0.9035 0.4337 0.4488 -0.8748 0.4206 0.4648 -0.8924 0.4411 0.4345 3.6633 0.9861 0.9802 1.0025 1.8503 0.8013 0.8037 0.8245 0.8240 1.6566 0.8192 1.6347 0.8335 0.8096 0.8362 1.6413 0.8277 1.6378 0.8406 1.6473 0.8126 1.6549 0.8326 0.8215 1.6628 0.8113 0.8038 1.6493 0.8155 0.8351 3.6633 0.9861 0.9802 1.0025 1.8503 0.8013 0.8037 0.8245 0.8240 1.6566 0.8192 1.6347 0.8335 0.8096 0.8362 1.6413 0.8277 1.6378 0.8406 1.6473 0.8126 1.6549 0.8326 0.8215 1.6628 0.8113 0.8038 1.6493 0.8155 0.8351 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9205 0.8552 0.8999 0.8723 0.6744 0.1256 0.1197 0.1153 0.7757 0.6929 0.1302 0.1059 0.7186 0.5912 0.8051 0.2233 0.7691 0.6953 0.1312 0.1425 0.6721 0.1566 0.7093 0.1122 0.7469 0.1331 0.7205 0.6834 0.7955 0.6813 0.7408 0.7049 0 1 0 2 0 3 0 4 4 5 4 23 4 26 5 9 6 17 7 15 7 21 8 9 8 19 9 10 9 13 10 15 11 12 11 14 11 18 14 24 15 16 16 27 17 18 17 22 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013320625 -1009.954185524894 9.50049 -9.59380 -0.09331 12.11615 -12.22920 -0.11306 -4.60896 3.36796 -1.24100 1.24962 3.17629 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9124,-1.028,.1385;-2.1704,-.8014,.7099;.0418,-1.0299,1.19;-.8827,-2.2985,-.471;-.6395,.0367,-.8156;.0518,-.1865,-1.4613;-1.2351,.95,2.4386;2.4051,1.3287,-.0087;1.8956,-2.1601,-1.894;1.7173,-.3383,-2.3451;2.2909,.1205,-1.657;-1.9647,3.5,.5819;-1.0341,3.4776,.3315;1.8844,.0984,-3.1808;-2.3869,2.8842,-.0485;3.0766,.7531,-.4245;3.1269,-.0438,.1484;-.9948,1.8473,2.6849;-1.5162,2.4195,2.0937;1.8838,-2.9774,-1.3697;.9721,-3.0233,-1.0593;.7907,2.1253,.4375;.493,2.0269,1.3576;.2662,1.4441,-.026;-2.9245,1.5278,-1.153;-3.4442,.9647,-.5742;-2.0866,1.0267,-1.2132;2.8535,-1.627,.934;1.9681,-1.4556,1.2778;2.6741,-2.2121,.1746; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1072.2884487930 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 2.028e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.026 sec -1 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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3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.9124,-1.028,.1385;-2.1704,-.8014,.7099;.0418,-1.0299,1.19;-.8827,-2.2985,-.471;-.6395,.0367,-.8156;.0518,-.1865,-1.4613;-1.2351,.95,2.4386;2.4051,1.3287,-.0087;1.8956,-2.1601,-1.894;1.7173,-.3383,-2.3451;2.2909,.1205,-1.657;-1.9647,3.5,.5819;-1.0341,3.4776,.3315;1.8844,.0984,-3.1808;-2.3869,2.8842,-.0485;3.0766,.7531,-.4245;3.1269,-.0438,.1484;-.9948,1.8473,2.6849;-1.5162,2.4195,2.0937;1.8838,-2.9774,-1.3697;.9721,-3.0233,-1.0593;.7907,2.1253,.4375;.493,2.0269,1.3576;.2662,1.4441,-.026;-2.9245,1.5278,-1.153;-3.4442,.9647,-.5742;-2.0866,1.0267,-1.2132;2.8535,-1.627,.934;1.9681,-1.4556,1.2778;2.6741,-2.2121,.1746; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1072.2884487930 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 2.028e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec -1 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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