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:-1.0334,-1.3919,-.6273;-2.3933,-1.2243,-.9349;-.8175,-1.0057,.7227;-.6734,-2.7306,-.765;-.2131,-.5219,-1.4765;-.5733,-.5038,-2.3654;2.113,2.1813,-.6435;.1313,2.4715,1.0808;2.8171,-1.8529,-.4972;-.1751,2.2002,-.6943;-1.1467,2.3099,-.6733;2.6521,-.7402,-1.8694;2.8807,.1242,-1.479;-.0809,1.2571,-.916;1.6828,-.7418,-1.8423;.1697,2.5065,2.0583;.8727,1.8943,2.2942;2.8649,1.6411,-.3828;2.5385,1.1316,.3836;2.6845,-2.349,.3415;1.8299,-2.7734,.2213;-2.2907,1.2431,2.2461;-2.0127,.357,1.9961;-1.4497,1.7387,2.3203;-2.9324,1.8987,-.3675;-2.8335,1.7576,.5973;-2.9867,1.0042,-.717;1.7914,-.0554,1.5955;2.2518,-.8785,1.3288;.8797,-.24,1.3376; 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 1074.3428250487 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 2.009e-02 Time for diagonalization 0.012 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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57.7666 57.8352 59.2459 59.9172 60.4013 65.5012 69.3569 69.6763 69.8403 70.2980 70.9970 71.2018 71.5768 71.6170 72.3931 73.0262 73.1762 74.6055 75.8816 76.4774 76.6869 76.9251 77.2270 77.6669 77.8654 77.9444 78.2759 87.6119 91.4714 92.0108 92.3833 273.8068 690.4417 691.9563 695.0633 695.7782 696.2397 696.4211 698.0535 698.6908 699.2685 893.3309 894.8053 902.5123 -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 0.713131 -0.409602 -0.420622 -0.389683 -0.752170 0.428898 0.429214 0.439140 0.443802 -0.922880 0.441452 -0.901807 0.435326 0.448286 0.434367 -0.886590 0.431008 -0.884113 0.436130 -0.881298 0.428032 -0.885572 0.427160 0.442062 -0.886807 0.440622 0.429006 -0.912564 0.446847 0.439222 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 4.2869 9.4096 9.4206 9.3897 8.7522 0.5711 0.5708 0.5609 0.5562 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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 1074.3695167027 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 2.009e-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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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:-1.0333,-1.3917,-.6275;-2.3932,-1.2238,-.9351;-.8167,-1.004,.7219;-.6744,-2.7309,-.7647;-.2138,-.5215,-1.4773;-.5732,-.5047,-2.3667;2.1118,2.1805,-.6449;.1323,2.4709,1.0812;2.8175,-1.8527,-.4974;-.1748,2.1992,-.6942;-1.1466,2.311,-.6752;2.6506,-.7405,-1.8687;2.8797,.1239,-1.4784;-.082,1.2572,-.9188;1.6813,-.7414,-1.8414;.1701,2.5057,2.0589;.8711,1.891,2.2955;2.8641,1.641,-.3831;2.5376,1.132,.3833;2.687,-2.3487,.3418;1.8326,-2.7738,.2234;-2.2915,1.2438,2.2459;-2.0148,.3569,1.9958;-1.4495,1.7378,2.3213;-2.9324,1.9003,-.3675;-2.8367,1.7606,.598;-2.9846,1.0051,-.7167;1.7926,-.056,1.5965;2.2554,-.8776,1.3289;.8817,-.2421,1.3376; 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 1074.3013828455 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 2.008e-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 0.025 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 0.9154 0.8218 0.9695 0.8441 0.7825 0.1093 0.7744 0.1441 0.6833 0.1615 0.6703 0.6893 0.6979 0.1410 0.7041 0.7230 0.1323 0.7723 0.1447 0.6947 0.1346 0.7884 0.1480 0.7702 0.6866 0.1504 0.6835 0.7724 0.6794 0.7300 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013604764 -1009.955438624909 11.21691 -11.57233 -0.35542 14.76740 -15.11191 -0.34450 3.66002 -4.28632 -0.62630 0.79828 2.02907 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:-1.0337,-1.3911,-.6276;-2.3937,-1.2232,-.9346;-.8164,-1.0034,.7216;-.6749,-2.7303,-.7646;-.214,-.5215,-1.4778;-.573,-.5057,-2.3674;2.1109,2.1802,-.645;.1325,2.4698,1.0818;2.8183,-1.8522,-.4972;-.1749,2.1993,-.6936;-1.1464,2.3113,-.6757;2.6499,-.7407,-1.8683;2.8789,.124,-1.4786;-.0819,1.2573,-.9194;1.6805,-.7417,-1.841;.17,2.5038,2.0594;.8715,1.8898,2.2954;2.8636,1.6411,-.3839;2.5381,1.1323,.3833;2.6887,-2.3484,.342;1.8345,-2.7742,.2242;-2.2923,1.2443,2.2464;-2.0159,.3577,1.9956;-1.4504,1.7383,2.321;-2.932,1.9009,-.3676;-2.8368,1.7603,.5977;-2.9853,1.0062,-.7172;1.7932,-.0562,1.5965;2.2562,-.8779,1.3297;.8824,-.2426,1.3375; 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 1074.3060338838 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 2.008e-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 0.014 sec Total time needed 0.025 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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-6.5372 -6.4894 5.3251 6.7350 6.7749 7.2308 7.8400 8.5487 9.0214 9.2489 9.5691 10.2897 11.0210 11.1045 11.3862 11.4116 11.5251 11.8831 12.0996 12.2484 12.4830 12.8165 14.3376 15.5713 16.7925 17.6812 18.4442 24.8915 26.0077 26.0773 26.4849 26.8688 27.0454 27.4343 27.5287 27.7937 28.2742 28.5101 28.8646 29.2081 29.4691 29.6744 29.8549 30.0537 30.5716 30.8478 30.9348 31.2295 31.4769 31.7143 32.0938 32.4805 32.6402 32.9302 33.0298 33.7246 34.0480 34.1850 34.3688 34.5486 34.8529 34.9833 35.2693 35.3670 35.7854 36.1428 36.3561 36.4306 36.7788 37.0693 37.3979 37.8648 38.4242 38.9871 39.5610 39.9660 40.1937 40.5119 40.9247 41.4046 41.4682 42.0707 42.2167 42.8874 43.6672 44.4022 44.8010 45.7583 48.3927 49.1399 49.5005 50.0008 50.8979 51.1724 51.3601 51.3951 51.4534 51.4839 51.5007 51.5650 51.7545 51.8342 51.8804 52.0012 52.0487 52.1321 52.2052 52.2264 52.2942 52.3860 52.4093 52.5259 52.6303 52.7526 52.8961 53.2279 53.5330 53.5489 53.8162 54.0094 55.4444 56.0420 56.2280 56.8700 57.0351 57.3549 57.7669 57.8385 59.2483 59.9119 60.3936 65.4995 69.3545 69.6822 69.8297 70.2980 70.9928 71.2061 71.5708 71.6270 72.3851 73.0283 73.1786 74.6047 75.8803 76.4707 76.6781 76.9274 77.2338 77.6631 77.8727 77.9523 78.2803 87.6110 91.4751 92.0142 92.3781 273.8057 690.4482 691.9602 695.0567 695.7747 696.2290 696.4222 698.0530 698.6966 699.2635 893.3299 894.8064 902.5150 -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 0.713359 -0.409625 -0.420553 -0.389779 -0.752197 0.428835 0.429268 0.439297 0.443887 -0.923023 0.441494 -0.901940 0.435314 0.448411 0.434445 -0.886631 0.431006 -0.884099 0.436101 -0.881315 0.427862 -0.885649 0.427083 0.442068 -0.886842 0.440741 0.428966 -0.912608 0.446811 0.439317 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 4.2866 9.4096 9.4206 9.3898 8.7522 0.5712 0.5707 0.5607 0.5561 8.9230 0.5585 8.9019 0.5647 0.5516 0.5656 8.8866 0.5690 8.8841 0.5639 8.8813 0.5721 8.8856 0.5729 0.5579 8.8868 0.5593 0.5710 8.9126 0.5532 0.5607 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 0.7134 -0.4096 -0.4206 -0.3898 -0.7522 0.4288 0.4293 0.4393 0.4439 -0.9230 0.4415 -0.9019 0.4353 0.4484 0.4344 -0.8866 0.4310 -0.8841 0.4361 -0.8813 0.4279 -0.8856 0.4271 0.4421 -0.8868 0.4407 0.4290 -0.9126 0.4468 0.4393 3.6442 0.9935 0.9889 1.0157 1.8814 0.7924 0.8137 0.8338 0.8312 1.6281 0.8312 1.6386 0.8347 0.8187 0.8274 1.6458 0.8121 1.6440 0.8351 1.6519 0.8060 1.6489 0.8183 0.8306 1.6455 0.8325 0.8148 1.6347 0.8276 0.8216 3.6442 0.9935 0.9889 1.0157 1.8814 0.7924 0.8137 0.8338 0.8312 1.6281 0.8312 1.6386 0.8347 0.8187 0.8274 1.6458 0.8121 1.6440 0.8351 1.6519 0.8060 1.6489 0.8183 0.8306 1.6455 0.8325 0.8148 1.6347 0.8276 0.8216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9155 0.8219 0.9696 0.8440 0.7825 0.1092 0.7743 0.1441 0.6833 0.1616 0.6702 0.6893 0.6979 0.1409 0.7041 0.7229 0.1323 0.7722 0.1447 0.6948 0.1345 0.7885 0.1480 0.7703 0.6866 0.1505 0.6835 0.7725 0.6794 0.7299 0 1 0 2 0 3 0 4 4 5 4 13 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013603979 -1009.955452719122 11.21889 -11.57453 -0.35565 14.76250 -15.10679 -0.34429 3.65789 -4.28696 -0.62907 0.80047 2.03463 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:-1.034,-1.3906,-.6277;-2.3941,-1.2225,-.9344;-.8163,-1.0027,.7213;-.6755,-2.7298,-.7647;-.2143,-.5213,-1.4783;-.5727,-.5064,-2.3681;2.1105,2.1801,-.6459;.133,2.4678,1.0819;2.8199,-1.8517,-.497;-.175,2.1995,-.6942;-1.1464,2.3119,-.6757;2.6488,-.741,-1.8678;2.8779,.1236,-1.478;-.0824,1.2573,-.9196;1.6794,-.7421,-1.8402;.1702,2.5026,2.0594;.8706,1.8874,2.296;2.8632,1.6412,-.3842;2.5373,1.1323,.3826;2.6911,-2.3482,.3422;1.8369,-2.7742,.2248;-2.2933,1.2457,2.2456;-2.0178,.3584,1.9966;-1.4506,1.7381,2.3221;-2.9326,1.9017,-.3683;-2.8374,1.762,.597;-2.9845,1.0066,-.717;1.7942,-.0568,1.5974;2.2581,-.8774,1.3292;.8836,-.2436,1.3376; 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 1074.2668933749 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 2.007e-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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57.7651 57.8401 59.2507 59.9112 60.3970 65.4988 69.3557 69.6856 69.8277 70.2966 70.9904 71.2053 71.5735 71.6283 72.3829 73.0280 73.1799 74.6044 75.8794 76.4678 76.6792 76.9338 77.2339 77.6616 77.8675 77.9512 78.2808 87.6095 91.4776 92.0145 92.3779 273.8054 690.4493 691.9587 695.0566 695.7754 696.2317 696.4187 698.0544 698.6981 699.2648 893.3308 894.8058 902.5174 -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 0.713325 -0.409616 -0.420549 -0.389750 -0.752227 0.428866 0.429309 0.439264 0.443905 -0.923015 0.441511 -0.901989 0.435290 0.448407 0.434488 -0.886621 0.431001 -0.884047 0.436035 -0.881300 0.427812 -0.885610 0.427074 0.442100 -0.886865 0.440742 0.428962 -0.912585 0.446791 0.439293 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 4.2867 9.4096 9.4205 9.3897 8.7522 0.5711 0.5707 0.5607 0.5561 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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 1074.2596162146 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 2.007e-02 Time for diagonalization 0.012 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 0.029 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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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:-1.034,-1.3907,-.6276;-2.3939,-1.2223,-.9348;-.8167,-1.0024,.7214;-.6756,-2.7299,-.7647;-.2144,-.5211,-1.478;-.5728,-.506,-2.3678;2.1105,2.1806,-.6458;.1325,2.4681,1.082;2.8206,-1.8521,-.4971;-.1748,2.1992,-.6944;-1.1463,2.3119,-.6758;2.6486,-.7413,-1.8676;2.8777,.1235,-1.4781;-.0825,1.2572,-.92;1.6792,-.7424,-1.84;.1701,2.502,2.0596;.8707,1.8868,2.2958;2.863,1.6412,-.3847;2.5374,1.1324,.3822;2.6916,-2.3481,.3424;1.8376,-2.7743,.225;-2.2936,1.245,2.2461;-2.0171,.3583,1.9957;-1.4514,1.7386,2.3217;-2.9328,1.9022,-.3681;-2.8379,1.7625,.5973;-2.9847,1.007,-.717;1.7946,-.0566,1.5967;2.2581,-.878,1.3297;.8837,-.2438,1.3383; 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 1074.2596162146 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 2.007e-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 0.024 sec Total time needed 0.035 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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