Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9425,-.3138,-1.3761;.8483,.162,1.6842;-1.4134,-.5549,-2.1738;-.3995,1.0942,-1.4124;.2646,-1.3,-.9228;1.4291,1.3507,-.3266;-2.2663,-.3313,.76;-1.7881,-.3092,-.1517;.2294,-.371,2.207;-.6341,-.2337,1.7805;-2.3749,-1.2673,.9347;1.949,-.0701,-.1463;1.0051,-1.8093,-.4813;.7777,-1.7451,.4533;-.0221,2.037,-1.2715;-.5437,2.3666,-.5371;2.0563,.8276,.2087; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 293.0009999496 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 2.820e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9425,-.3138,-1.3761;.8483,.162,1.6842;-1.4134,-.5549,-2.1738;-.3995,1.0942,-1.4124;.2646,-1.3,-.9228;1.4291,1.3507,-.3266;-2.2663,-.3313,.76;-1.7881,-.3092,-.1517;.2294,-.371,2.207;-.6341,-.2337,1.7805;-2.3749,-1.2673,.9347;1.949,-.0701,-.1463;1.0051,-1.8093,-.4813;.7777,-1.7451,.4533;-.0221,2.037,-1.2715;-.5437,2.3666,-.5371;2.0563,.8276,.2087; -457.11817201 293.00099995 -750.11917196 -1225.00263790 474.88346594 -911.62044637 454.50227436 2.00575552 29.999954935149 29.999954935149 59.999909870298 -30.016312984511 -2.679836093074 -32.696149077585 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.1848 -525.1572 -525.1115 -525.0515 -524.8767 -524.2322 -25.4319 -25.1640 -25.0352 -24.8175 -24.7424 -23.1393 -11.1835 -11.1018 -10.9906 -10.7921 -10.6864 -8.6445 -7.8281 -7.5893 -7.4620 -7.2099 -6.5544 -5.2218 -5.1510 -5.0594 -4.9257 -4.8050 -4.1241 -4.0553 7.1350 8.5016 8.9742 9.1796 10.8710 11.0321 12.7800 13.0340 13.6341 14.8145 15.1038 26.7755 27.2239 27.7597 28.5358 28.8859 29.1346 30.2576 30.4276 30.8213 30.9175 31.4171 32.0243 32.4849 32.7869 32.9087 33.3212 33.5735 35.0856 35.3320 36.4733 37.3816 37.5048 37.9084 38.3078 39.4123 40.0364 42.2074 42.9341 43.7798 51.9517 52.8305 53.0626 53.1548 53.3348 53.5138 53.6478 53.7832 53.8262 54.0118 54.3692 54.5563 54.6615 54.8228 54.8948 55.0223 55.1423 55.2973 55.4488 56.3854 57.2861 58.1909 59.6039 60.2315 60.4583 72.6683 73.0642 73.6040 73.9229 74.3320 76.1152 78.3418 78.6992 81.1391 82.7093 83.3263 691.1703 694.7245 698.1597 699.0442 699.5683 702.5225 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938015 0.411995 0.358741 0.446404 0.435044 0.424201 -0.901328 0.439592 -0.922573 0.414483 0.375777 0.414097 -0.918812 0.392154 -0.899859 0.383310 -0.915212 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9380 0.5880 0.6413 0.5536 0.5650 0.5758 8.9013 0.5604 8.9226 0.5855 0.6242 0.5859 8.9188 0.6078 8.8999 0.6167 8.9152 8.0000 1.0000 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 -0.9380 0.4120 0.3587 0.4464 0.4350 0.4242 -0.9013 0.4396 -0.9226 0.4145 0.3758 0.4141 -0.9188 0.3922 -0.8999 0.3833 -0.9152 1.6090 0.8555 0.8448 0.8295 0.8454 0.8491 1.5817 0.8358 1.5642 0.8560 0.8357 0.8519 1.5834 0.8557 1.5960 0.8308 1.5982 1.6090 0.8555 0.8448 0.8295 0.8454 0.8491 1.5817 0.8358 1.5642 0.8560 0.8357 0.8519 1.5834 0.8557 1.5960 0.8308 1.5982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8318 0.2469 0.2080 0.2587 0.7341 0.1208 0.5800 0.6357 0.1478 0.7042 0.5719 0.1382 0.8340 0.7196 0.1242 0.7292 0.7803 0.8296 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006084184 -457.076265220455 -1.67635 0.56773 -1.10862 -0.48627 0.24402 -0.24225 -0.75933 0.36113 -0.39820 1.20262 3.05681 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9436,-.3138,-1.3755;.8476,.1599,1.6823;-1.4152,-.555,-2.1728;-.3989,1.0938,-1.4126;.2634,-1.3007,-.9227;1.4291,1.3516,-.3257;-2.2672,-.3334,.7608;-1.7881,-.3029,-.1501;.229,-.3691,2.2095;-.6349,-.2358,1.782;-2.3708,-1.271,.9309;1.9464,-.0699,-.1428;1.0036,-1.8109,-.4821;.7792,-1.7434,.4529;-.0208,2.0364,-1.273;-.5426,2.3675,-.5396;2.0589,.829,.2073; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.9058124894 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 2.821e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9436,-.3138,-1.3755;.8476,.1599,1.6823;-1.4152,-.555,-2.1728;-.3989,1.0938,-1.4126;.2634,-1.3007,-.9227;1.4291,1.3516,-.3257;-2.2672,-.3334,.7608;-1.7881,-.3029,-.1501;.229,-.3691,2.2095;-.6349,-.2358,1.782;-2.3708,-1.271,.9309;1.9464,-.0699,-.1428;1.0036,-1.8109,-.4821;.7792,-1.7434,.4529;-.0208,2.0364,-1.273;-.5426,2.3675,-.5396;2.0589,.829,.2073; -457.11811585 292.90581249 -750.02392834 -1224.79757085 474.77364251 -911.62033403 454.50221818 2.00575552 29.999956384173 29.999956384173 59.999912768347 -30.016194410987 -2.679770333358 -32.695964744345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.1882 -525.1632 -525.1214 -525.0644 -524.8876 -524.2353 -25.4385 -25.1690 -25.0424 -24.8274 -24.7521 -23.1425 -11.1895 -11.1116 -10.9980 -10.7992 -10.6953 -8.6524 -7.8307 -7.5990 -7.4649 -7.2170 -6.5600 -5.2237 -5.1554 -5.0664 -4.9385 -4.8186 -4.1280 -4.0579 7.1258 8.4945 8.9724 9.1622 10.8666 11.0256 12.7708 13.0300 13.6285 14.8060 15.1005 26.7685 27.2080 27.7584 28.5393 28.8750 29.1311 30.2528 30.4220 30.8151 30.9186 31.4204 32.0108 32.4692 32.7809 32.8996 33.3076 33.5614 35.0762 35.3114 36.4499 37.4048 37.4925 37.8943 38.2914 39.4089 40.0198 42.2221 42.9689 43.8148 51.9470 52.8269 53.0587 53.1466 53.3236 53.5065 53.6422 53.7760 53.8160 54.0029 54.3752 54.5520 54.6532 54.8117 54.8863 55.0143 55.1419 55.2900 55.4552 56.3883 57.2845 58.1844 59.5948 60.2346 60.4532 72.6822 73.0281 73.5931 73.9261 74.2932 76.1033 78.3242 78.7120 81.1395 82.7261 83.3221 691.1638 694.7272 698.1580 699.0295 699.5627 702.5068 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938283 0.411547 0.358860 0.446413 0.435069 0.424234 -0.901353 0.439699 -0.922272 0.414458 0.375929 0.413779 -0.918467 0.391860 -0.899718 0.383273 -0.915029 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9383 0.5885 0.6411 0.5536 0.5649 0.5758 8.9014 0.5603 8.9223 0.5855 0.6241 0.5862 8.9185 0.6081 8.8997 0.6167 8.9150 8.0000 1.0000 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 -0.9383 0.4115 0.3589 0.4464 0.4351 0.4242 -0.9014 0.4397 -0.9223 0.4145 0.3759 0.4138 -0.9185 0.3919 -0.8997 0.3833 -0.9150 1.6089 0.8559 0.8447 0.8296 0.8454 0.8491 1.5820 0.8358 1.5642 0.8561 0.8357 0.8522 1.5836 0.8559 1.5962 0.8308 1.5981 1.6089 0.8559 0.8447 0.8296 0.8454 0.8491 1.5820 0.8358 1.5642 0.8561 0.8357 0.8522 1.5836 0.8559 1.5962 0.8308 1.5981 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8317 0.2468 0.2081 0.2585 0.7344 0.1208 0.5800 0.6357 0.1479 0.7041 0.5720 0.1383 0.8338 0.7195 0.1242 0.7293 0.7805 0.8297 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006083249 -457.076262207913 -1.67583 0.56665 -1.10918 -0.48379 0.24350 -0.24029 -0.75988 0.36013 -0.39975 1.20325 3.05843 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9436,-.3128,-1.3757;.8467,.162,1.6838;-1.415,-.5542,-2.1731;-.3985,1.0946,-1.413;.2622,-1.301,-.922;1.4304,1.3519,-.3274;-2.2662,-.334,.7609;-1.7887,-.3065,-.1507;.2295,-.3717,2.2079;-.6353,-.2357,1.7832;-2.3711,-1.2711,.9325;1.9485,-.0692,-.1449;1.0035,-1.8095,-.4813;.7776,-1.7445,.4535;-.0199,2.0369,-1.2732;-.5422,2.3685,-.5405;2.0572,.8287,.2086; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.9594998611 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 2.821e-02 Time for diagonalization 0.006 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 0.023 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9436,-.3128,-1.3757;.8467,.162,1.6838;-1.415,-.5542,-2.1731;-.3985,1.0946,-1.413;.2622,-1.301,-.922;1.4304,1.3519,-.3274;-2.2662,-.334,.7609;-1.7887,-.3065,-.1507;.2295,-.3717,2.2079;-.6353,-.2357,1.7832;-2.3711,-1.2711,.9325;1.9485,-.0692,-.1449;1.0035,-1.8095,-.4813;.7776,-1.7445,.4535;-.0199,2.0369,-1.2732;-.5422,2.3685,-.5405;2.0572,.8287,.2086; -457.11815211 292.95949986 -750.07765197 -1224.91728769 474.83963572 -911.62040754 454.50225543 2.00575552 29.999955905518 29.999955905518 59.999911811037 -30.016331369820 -2.679815583207 -32.696146953027 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.1865 -525.1582 -525.1116 -525.0545 -524.8751 -524.2305 -25.4330 -25.1657 -25.0370 -24.8192 -24.7439 -23.1376 -11.1848 -11.1051 -10.9938 -10.7932 -10.6864 -8.6454 -7.8298 -7.5899 -7.4609 -7.2104 -6.5551 -5.2229 -5.1524 -5.0605 -4.9275 -4.8059 -4.1231 -4.0542 7.1340 8.4973 8.9760 9.1775 10.8727 11.0274 12.7773 13.0345 13.6312 14.8126 15.1054 26.7757 27.2156 27.7606 28.5407 28.8848 29.1334 30.2557 30.4254 30.8179 30.9184 31.4173 32.0201 32.4807 32.7855 32.9064 33.3189 33.5699 35.0865 35.3226 36.4669 37.3939 37.4993 37.9049 38.3012 39.4141 40.0315 42.2084 42.9410 43.7856 51.9522 52.8322 53.0623 53.1513 53.3304 53.5118 53.6470 53.7799 53.8237 54.0103 54.3728 54.5563 54.6577 54.8211 54.8942 55.0203 55.1433 55.2985 55.4539 56.3896 57.2858 58.1926 59.6006 60.2279 60.4595 72.6687 73.0505 73.6060 73.9282 74.3071 76.1120 78.3333 78.7071 81.1371 82.7227 83.3313 691.1699 694.7249 698.1559 699.0389 699.5647 702.5159 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938126 0.411886 0.358691 0.446441 0.434966 0.424276 -0.901348 0.439669 -0.922401 0.414513 0.375827 0.414001 -0.918782 0.392107 -0.899802 0.383258 -0.915177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9381 0.5881 0.6413 0.5536 0.5650 0.5757 8.9013 0.5603 8.9224 0.5855 0.6242 0.5860 8.9188 0.6079 8.8998 0.6167 8.9152 8.0000 1.0000 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 -0.9381 0.4119 0.3587 0.4464 0.4350 0.4243 -0.9013 0.4397 -0.9224 0.4145 0.3758 0.4140 -0.9188 0.3921 -0.8998 0.3833 -0.9152 1.6089 0.8555 0.8448 0.8296 0.8455 0.8491 1.5819 0.8358 1.5644 0.8560 0.8357 0.8520 1.5833 0.8558 1.5961 0.8308 1.5981 1.6089 0.8555 0.8448 0.8296 0.8455 0.8491 1.5819 0.8358 1.5644 0.8560 0.8357 0.8520 1.5833 0.8558 1.5961 0.8308 1.5981 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8318 0.2468 0.2079 0.2587 0.7343 0.1206 0.5800 0.6359 0.1477 0.7041 0.5720 0.1382 0.8339 0.7195 0.1240 0.7294 0.7803 0.8297 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006082537 -457.076267013757 -1.67742 0.56794 -1.10947 -0.48248 0.24374 -0.23874 -0.76041 0.36182 -0.39859 1.20283 3.05736 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9436,-.3128,-1.3757;.8467,.162,1.6838;-1.415,-.5542,-2.1731;-.3985,1.0946,-1.413;.2622,-1.301,-.922;1.4304,1.3519,-.3274;-2.2662,-.334,.7609;-1.7887,-.3065,-.1507;.2295,-.3717,2.2079;-.6353,-.2357,1.7832;-2.3711,-1.2711,.9325;1.9485,-.0692,-.1449;1.0035,-1.8095,-.4813;.7776,-1.7445,.4535;-.0199,2.0369,-1.2732;-.5422,2.3685,-.5405;2.0572,.8287,.2086; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.9594998611 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 2.821e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.9436,-.3128,-1.3757;.8467,.162,1.6838;-1.415,-.5542,-2.1731;-.3985,1.0946,-1.413;.2622,-1.301,-.922;1.4304,1.3519,-.3274;-2.2662,-.334,.7609;-1.7887,-.3065,-.1507;.2295,-.3717,2.2079;-.6353,-.2357,1.7832;-2.3711,-1.2711,.9325;1.9485,-.0692,-.1449;1.0035,-1.8095,-.4813;.7776,-1.7445,.4535;-.0199,2.0369,-1.2732;-.5422,2.3685,-.5405;2.0572,.8287,.2086; -457.11816141 292.95949986 -750.07766128 -1224.91760051 474.83993923 -911.62099650 454.50283509 2.00575426 29.999955906425 29.999955906425 59.999911812850 -30.016348355271 -2.679816123637 -32.696164478909 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.1872 -525.1589 -525.1128 -525.0557 -524.8766 -524.2293 -25.4331 -25.1659 -25.0371 -24.8194 -24.7442 -23.1373 -11.1848 -11.1052 -10.9938 -10.7933 -10.6865 -8.6453 -7.8299 -7.5902 -7.4611 -7.2107 -6.5552 -5.2230 -5.1526 -5.0607 -4.9279 -4.8064 -4.1227 -4.0538 7.1341 8.4972 8.9760 9.1776 10.8728 11.0275 12.7774 13.0345 13.6313 14.8127 15.1056 26.7758 27.2157 27.7607 28.5408 28.8848 29.1334 30.2555 30.4252 30.8180 30.9182 31.4171 32.0199 32.4805 32.7855 32.9064 33.3188 33.5697 35.0865 35.3225 36.4669 37.3938 37.4995 37.9050 38.3013 39.4144 40.0316 42.2083 42.9409 43.7855 51.9522 52.8320 53.0622 53.1512 53.3302 53.5116 53.6469 53.7798 53.8235 54.0101 54.3726 54.5563 54.6576 54.8210 54.8940 55.0205 55.1434 55.2987 55.4540 56.3899 57.2859 58.1928 59.6006 60.2279 60.4594 72.6686 73.0504 73.6060 73.9282 74.3070 76.1124 78.3332 78.7070 81.1370 82.7228 83.3314 691.1697 694.7239 698.1550 699.0380 699.5640 702.5162 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938101 0.411900 0.358680 0.446444 0.434971 0.424285 -0.901358 0.439671 -0.922423 0.414523 0.375830 0.414015 -0.918807 0.392121 -0.899816 0.383263 -0.915198 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9381 0.5881 0.6413 0.5536 0.5650 0.5757 8.9014 0.5603 8.9224 0.5855 0.6242 0.5860 8.9188 0.6079 8.8998 0.6167 8.9152 8.0000 1.0000 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 -0.9381 0.4119 0.3587 0.4464 0.4350 0.4243 -0.9014 0.4397 -0.9224 0.4145 0.3758 0.4140 -0.9188 0.3921 -0.8998 0.3833 -0.9152 1.6089 0.8555 0.8448 0.8296 0.8455 0.8490 1.5818 0.8358 1.5644 0.8560 0.8357 0.8519 1.5833 0.8558 1.5961 0.8308 1.5981 1.6089 0.8555 0.8448 0.8296 0.8455 0.8490 1.5818 0.8358 1.5644 0.8560 0.8357 0.8519 1.5833 0.8558 1.5961 0.8308 1.5981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8318 0.2468 0.2080 0.2587 0.7343 0.1206 0.5800 0.6359 0.1477 0.7041 0.5720 0.1382 0.8339 0.7195 0.1240 0.7294 0.7803 0.8297 0 2 0 3 0 4 0 7 1 8 1 16 3 14 4 12 5 14 5 16 6 7 6 9 6 10 8 9 11 12 11 16 12 13 14 15 -0.006082537 -457.076276319948 -1.67742 0.56795 -1.10947 -0.48248 0.24375 -0.23874 -0.76041 0.36184 -0.39857 1.20282 3.05733