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:-.5579,-.14,-1.2428;.9964,.2874,-1.0153;-.967,-.0937,-2.1079;-.7006,1.628,-.6426;.0112,-1.7265,-1.1026;-.2819,.0757,1.8145;-1.5976,-.9971,.9792;-1.1474,-1.8443,.9111;1.8704,.6451,-.6864;1.6617,1.5795,-.5978;-1.3732,-.5963,.0897;1.074,.524,1.2838;.4165,-2.6006,-.8587;1.2598,-2.3351,-.4879;-.5834,2.4856,-.1859;-.3739,2.1981,.7107;.4783,.6443,2.0365; 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 292.6168514295 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 3.227e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 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:-.5579,-.14,-1.2428;.9964,.2874,-1.0153;-.967,-.0937,-2.1079;-.7006,1.628,-.6426;.0112,-1.7265,-1.1026;-.2819,.0757,1.8145;-1.5976,-.9971,.9792;-1.1474,-1.8443,.9111;1.8704,.6451,-.6864;1.6617,1.5795,-.5978;-1.3732,-.5963,.0897;1.074,.524,1.2838;.4165,-2.6006,-.8587;1.2598,-2.3351,-.4879;-.5834,2.4856,-.1859;-.3739,2.1981,.7107;.4783,.6443,2.0365; -457.11529778 292.61685143 -749.73214921 -1223.95534341 474.22319419 -911.60698712 454.49168934 2.00577262 29.999975456826 29.999975456826 59.999950913652 -30.012049353371 -2.676488987455 -32.688538340826 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 -525.3226 -525.2752 -525.2749 -525.2245 -525.0622 -524.3056 -25.5798 -25.2952 -25.2300 -25.0371 -24.9907 -23.1056 -11.2073 -11.1396 -11.0027 -10.9771 -10.7239 -8.7109 -7.9841 -7.6838 -7.5978 -7.2987 -6.8472 -5.3037 -5.2621 -5.2056 -5.1252 -4.9956 -4.2132 -4.1294 7.0133 8.6465 8.8939 9.2174 10.3595 10.7335 12.2430 12.6891 13.4474 13.7636 14.2808 26.9104 27.2354 27.7746 28.0480 28.1914 29.1844 30.2808 30.4720 30.7419 31.0044 31.2355 31.5323 32.0081 32.2447 32.3722 32.7453 33.6928 34.7734 35.6698 36.7784 37.4868 37.9371 38.2145 38.9181 39.5878 40.0825 41.2047 43.2012 43.7549 51.2767 52.1518 52.3659 52.8273 53.1005 53.3003 53.5909 53.6755 53.8388 53.9132 54.0285 54.2410 54.4092 54.4503 54.5145 54.6462 54.8849 54.9953 55.6900 56.0523 57.5574 58.2308 59.3608 60.3960 62.0871 71.9550 72.2382 72.8337 73.4455 74.1022 75.9970 78.2898 78.3068 79.5629 80.3972 81.0633 690.7960 694.9502 696.0093 697.8203 698.8748 701.5872 -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 -0.931536 0.433057 0.361234 0.414327 0.425548 0.424248 -0.899525 0.396736 -0.910726 0.393739 0.439322 0.402085 -0.908818 0.389363 -0.918633 0.401543 -0.911964 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 8.9315 0.5669 0.6388 0.5857 0.5745 0.5758 8.8995 0.6033 8.9107 0.6063 0.5607 0.5979 8.9088 0.6106 8.9186 0.5985 8.9120 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 -0.9315 0.4331 0.3612 0.4143 0.4255 0.4242 -0.8995 0.3967 -0.9107 0.3937 0.4393 0.4021 -0.9088 0.3894 -0.9186 0.4015 -0.9120 1.6449 0.8490 0.8433 0.8631 0.8582 0.8483 1.6136 0.8397 1.5849 0.8434 0.8413 0.8601 1.5512 0.8289 1.5576 0.8521 1.5825 1.6449 0.8490 0.8433 0.8631 0.8582 0.8483 1.6136 0.8397 1.5849 0.8434 0.8413 0.8601 1.5512 0.8289 1.5576 0.8521 1.5825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2015 0.8289 0.1513 0.1995 0.2027 0.6353 0.7033 0.6485 0.1407 0.7104 0.7991 0.6301 0.8001 0.1072 0.7513 0.8292 0.7728 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.006246776 -457.073224920219 0.09323 0.05991 0.15314 -0.31210 0.04294 -0.26916 -1.02597 0.55008 -0.47589 0.56778 1.44318 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:-.5591,-.142,-1.242;.9948,.2921,-1.0207;-.9684,-.0959,-2.107;-.7025,1.6276,-.6413;.0202,-1.7247,-1.1114;-.2836,.0775,1.8119;-1.5997,-.9987,.9794;-1.1469,-1.8442,.9093;1.867,.6441,-.6814;1.664,1.5802,-.5994;-1.3711,-.5912,.0937;1.0738,.5244,1.2834;.4119,-2.6001,-.85;1.2612,-2.3396,-.4893;-.5803,2.4854,-.1865;-.3755,2.1986,.7114;.4797,.6406,2.038; 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 292.6979792224 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 3.227e-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:-.5591,-.142,-1.242;.9948,.2921,-1.0207;-.9684,-.0959,-2.107;-.7025,1.6276,-.6413;.0202,-1.7247,-1.1114;-.2836,.0775,1.8119;-1.5997,-.9987,.9794;-1.1469,-1.8442,.9093;1.867,.6441,-.6814;1.664,1.5802,-.5994;-1.3711,-.5912,.0937;1.0738,.5244,1.2834;.4119,-2.6001,-.85;1.2612,-2.3396,-.4893;-.5803,2.4854,-.1865;-.3755,2.1986,.7114;.4797,.6406,2.038; -457.11532544 292.69797922 -749.81330466 -1224.13300825 474.31970359 -911.60764354 454.49231810 2.00577129 29.999973209882 29.999973209882 59.999946419764 -30.012102137164 -2.676536268425 -32.688638405589 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 -525.2910 -525.2714 -525.2533 -525.2320 -525.0756 -524.3015 -25.5643 -25.2892 -25.2210 -25.0210 -24.9976 -23.1033 -11.1970 -11.1272 -10.9996 -10.9555 -10.7297 -8.6996 -7.9684 -7.6776 -7.5973 -7.3037 -6.8370 -5.3030 -5.2510 -5.1822 -5.1178 -5.0004 -4.2146 -4.1225 7.0277 8.6531 8.8982 9.2346 10.3557 10.7509 12.2329 12.7105 13.4279 13.7602 14.3003 26.9256 27.2538 27.7852 28.0487 28.1992 29.1773 30.3062 30.4646 30.7211 31.0256 31.2393 31.5328 32.0129 32.2556 32.3792 32.7449 33.7162 34.7829 35.6788 36.7904 37.5142 37.9298 38.2290 38.9000 39.5959 40.0834 41.1731 43.1807 43.7964 51.2803 52.1774 52.3649 52.8432 53.0988 53.2942 53.6110 53.6907 53.8451 53.9309 54.0349 54.2582 54.4254 54.4534 54.5024 54.6632 54.8847 54.9969 55.7084 56.0487 57.5710 58.2076 59.3581 60.4278 62.0390 71.9805 72.2402 72.8620 73.4270 74.1000 76.0087 78.2645 78.3252 79.5779 80.3245 81.0250 690.8089 694.9497 695.9682 697.8224 698.9000 701.5656 -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 -0.931273 0.432767 0.360836 0.414341 0.425713 0.423861 -0.900346 0.397319 -0.910470 0.393956 0.439357 0.402625 -0.908432 0.389278 -0.918337 0.401478 -0.912672 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 8.9313 0.5672 0.6392 0.5857 0.5743 0.5761 8.9003 0.6027 8.9105 0.6060 0.5606 0.5974 8.9084 0.6107 8.9183 0.5985 8.9127 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 -0.9313 0.4328 0.3608 0.4143 0.4257 0.4239 -0.9003 0.3973 -0.9105 0.3940 0.4394 0.4026 -0.9084 0.3893 -0.9183 0.4015 -0.9127 1.6449 0.8491 0.8435 0.8630 0.8576 0.8488 1.6132 0.8397 1.5854 0.8431 0.8412 0.8598 1.5520 0.8288 1.5579 0.8521 1.5817 1.6449 0.8491 0.8435 0.8630 0.8576 0.8488 1.6132 0.8397 1.5854 0.8431 0.8412 0.8598 1.5520 0.8288 1.5579 0.8521 1.5817 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2019 0.8291 0.1509 0.1996 0.2023 0.6353 0.7035 0.6485 0.1410 0.7104 0.7983 0.6304 0.8001 0.1076 0.7506 0.8293 0.7730 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.006247252 -457.073202741224 0.10935 0.06008 0.16943 -0.29311 0.03886 -0.25425 -1.06251 0.55437 -0.50814 0.59292 1.50708 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:-.5583,-.1413,-1.2425;.9957,.2902,-1.0186;-.9677,-.0952,-2.1074;-.7016,1.628,-.6417;.0156,-1.7259,-1.1068;-.2825,.0758,1.813;-1.5991,-.9977,.979;-1.1472,-1.8439,.9101;1.8686,.6451,-.6842;1.6627,1.5802,-.5989;-1.3718,-.5932,.0917;1.074,.524,1.2837;.4143,-2.6006,-.8543;1.2602,-2.3376,-.4878;-.5819,2.4854,-.1856;-.3742,2.198,.7114;.4785,.6429,2.0366; 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 292.6638317755 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 3.227e-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:-.5583,-.1413,-1.2425;.9957,.2902,-1.0186;-.9677,-.0952,-2.1074;-.7016,1.628,-.6417;.0156,-1.7259,-1.1068;-.2825,.0758,1.813;-1.5991,-.9977,.979;-1.1472,-1.8439,.9101;1.8686,.6451,-.6842;1.6627,1.5802,-.5989;-1.3718,-.5932,.0917;1.074,.524,1.2837;.4143,-2.6006,-.8543;1.2602,-2.3376,-.4878;-.5819,2.4854,-.1856;-.3742,2.198,.7114;.4785,.6429,2.0366; -457.11532902 292.66383178 -749.77916079 -1224.05665900 474.27749820 -911.60791732 454.49258830 2.00577070 29.999973723266 29.999973723266 59.999947446532 -30.012154282556 -2.676522523627 -32.688676806183 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 -525.3071 -525.2728 -525.2658 -525.2277 -525.0682 -524.3027 -25.5726 -25.2927 -25.2260 -25.0296 -24.9944 -23.1039 -11.2026 -11.1344 -11.0019 -10.9670 -10.7268 -8.7053 -7.9759 -7.6805 -7.5983 -7.3014 -6.8420 -5.3039 -5.2561 -5.1953 -5.1217 -4.9976 -4.2133 -4.1255 7.0207 8.6505 8.8968 9.2265 10.3594 10.7411 12.2387 12.6988 13.4391 13.7632 14.2916 26.9178 27.2450 27.7794 28.0494 28.1953 29.1799 30.2931 30.4690 30.7325 31.0149 31.2370 31.5326 32.0105 32.2508 32.3787 32.7446 33.7018 34.7766 35.6771 36.7852 37.5016 37.9334 38.2233 38.9095 39.5944 40.0804 41.1909 43.1915 43.7755 51.2796 52.1643 52.3653 52.8347 53.0999 53.2976 53.6013 53.6817 53.8426 53.9217 54.0313 54.2504 54.4171 54.4551 54.5065 54.6542 54.8853 54.9933 55.6983 56.0513 57.5605 58.2207 59.3625 60.4109 62.0632 71.9720 72.2357 72.8496 73.4369 74.1013 76.0034 78.2785 78.3120 79.5785 80.3690 81.0451 690.8030 694.9487 695.9903 697.8222 698.8892 701.5787 -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 -0.931420 0.432916 0.361035 0.414297 0.425649 0.424028 -0.899934 0.396973 -0.910626 0.393854 0.439372 0.402374 -0.908659 0.389306 -0.918535 0.401603 -0.912232 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 8.9314 0.5671 0.6390 0.5857 0.5744 0.5760 8.8999 0.6030 8.9106 0.6061 0.5606 0.5976 8.9087 0.6107 8.9185 0.5984 8.9122 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 -0.9314 0.4329 0.3610 0.4143 0.4256 0.4240 -0.8999 0.3970 -0.9106 0.3939 0.4394 0.4024 -0.9087 0.3893 -0.9185 0.4016 -0.9122 1.6449 0.8490 0.8434 0.8631 0.8579 0.8486 1.6134 0.8397 1.5851 0.8432 0.8412 0.8599 1.5516 0.8289 1.5578 0.8520 1.5823 1.6449 0.8490 0.8434 0.8631 0.8579 0.8486 1.6134 0.8397 1.5851 0.8432 0.8412 0.8599 1.5516 0.8289 1.5578 0.8520 1.5823 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.2017 0.8290 0.1509 0.1996 0.2026 0.6354 0.7036 0.6485 0.1409 0.7104 0.7987 0.6301 0.8001 0.1074 0.7510 0.8293 0.7727 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.006247205 -457.073227195303 0.10314 0.05965 0.16279 -0.30372 0.04154 -0.26218 -1.04273 0.55255 -0.49018 0.57924 1.47230 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:-.5575,-.1405,-1.2433;.9968,.2879,-1.0157;-.9673,-.0946,-2.108;-.7017,1.6288,-.6415;.0125,-1.7265,-1.1027;-.2833,.0776,1.813;-1.597,-.9964,.9785;-1.1484,-1.8444,.9104;1.8703,.6466,-.687;1.6609,1.5808,-.5987;-1.373,-.5968,.0881;1.0732,.5247,1.2823;.415,-2.6009,-.8547;1.2604,-2.3367,-.4878;-.5821,2.4861,-.1854;-.3745,2.1985,.7117;.481,.6397,2.0385; 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 292.6100622804 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 3.225e-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:-.5575,-.1405,-1.2433;.9968,.2879,-1.0157;-.9673,-.0946,-2.108;-.7017,1.6288,-.6415;.0125,-1.7265,-1.1027;-.2833,.0776,1.813;-1.597,-.9964,.9785;-1.1484,-1.8444,.9104;1.8703,.6466,-.687;1.6609,1.5808,-.5987;-1.373,-.5968,.0881;1.0732,.5247,1.2823;.415,-2.6009,-.8547;1.2604,-2.3367,-.4878;-.5821,2.4861,-.1854;-.3745,2.1985,.7117;.481,.6397,2.0385; -457.11528609 292.61006228 -749.72534837 -1223.94272537 474.21737700 -911.60737825 454.49209216 2.00577170 29.999976132287 29.999976132287 59.999952264574 -30.012065890445 -2.676481062663 -32.688546953108 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 -525.3145 -525.2749 -525.2675 -525.2247 -525.0779 -524.3064 -25.5756 -25.2939 -25.2283 -25.0311 -25.0014 -23.1067 -11.2048 -11.1368 -11.0032 -10.9711 -10.7342 -8.7091 -7.9834 -7.6812 -7.5958 -7.3039 -6.8455 -5.3016 -5.2603 -5.1974 -5.1249 -5.0056 -4.2156 -4.1296 7.0156 8.6448 8.8939 9.2210 10.3547 10.7363 12.2338 12.7002 13.4366 13.7660 14.2857 26.9135 27.2411 27.7776 28.0452 28.1882 29.1879 30.2868 30.4696 30.7385 31.0095 31.2344 31.5309 32.0085 32.2427 32.3615 32.7431 33.6960 34.7808 35.6603 36.7811 37.4873 37.9306 38.2089 38.9153 39.5818 40.0898 41.1973 43.1937 43.7730 51.2763 52.1563 52.3630 52.8326 53.0982 53.2965 53.5943 53.6816 53.8380 53.9143 54.0231 54.2427 54.4157 54.4405 54.5136 54.6526 54.8823 54.9995 55.6996 56.0522 57.5676 58.2267 59.3493 60.4047 62.0753 71.9501 72.2324 72.8370 73.4520 74.1095 75.9934 78.2769 78.3223 79.5579 80.3844 81.0675 690.7989 694.9552 695.9810 697.8277 698.8823 701.5789 -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 -0.931511 0.433061 0.361148 0.414396 0.425568 0.424305 -0.899769 0.396967 -0.910696 0.393810 0.439173 0.402038 -0.908784 0.389437 -0.918094 0.401334 -0.912384 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 8.9315 0.5669 0.6389 0.5856 0.5744 0.5757 8.8998 0.6030 8.9107 0.6062 0.5608 0.5980 8.9088 0.6106 8.9181 0.5987 8.9124 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 -0.9315 0.4331 0.3611 0.4144 0.4256 0.4243 -0.8998 0.3970 -0.9107 0.3938 0.4392 0.4020 -0.9088 0.3894 -0.9181 0.4013 -0.9124 1.6448 0.8489 0.8434 0.8630 0.8581 0.8483 1.6135 0.8396 1.5850 0.8434 0.8414 0.8602 1.5514 0.8288 1.5582 0.8521 1.5818 1.6448 0.8489 0.8434 0.8630 0.8581 0.8483 1.6135 0.8396 1.5850 0.8434 0.8414 0.8602 1.5514 0.8288 1.5582 0.8521 1.5818 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.2014 0.8289 0.1511 0.1994 0.2030 0.6355 0.7034 0.6485 0.1408 0.7102 0.7988 0.6300 0.8000 0.1073 0.7512 0.8292 0.7732 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.006246302 -457.073227279077 0.08497 0.06171 0.14669 -0.30601 0.04274 -0.26328 -1.03711 0.55031 -0.48679 0.57254 1.45527 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:-.5575,-.1405,-1.2433;.9968,.2879,-1.0157;-.9673,-.0946,-2.108;-.7017,1.6288,-.6415;.0125,-1.7265,-1.1027;-.2833,.0776,1.813;-1.597,-.9964,.9785;-1.1484,-1.8444,.9104;1.8703,.6466,-.687;1.6609,1.5808,-.5987;-1.373,-.5968,.0881;1.0732,.5247,1.2823;.415,-2.6009,-.8547;1.2604,-2.3367,-.4878;-.5821,2.4861,-.1854;-.3745,2.1985,.7117;.481,.6397,2.0385; 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 292.6100622804 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 3.225e-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:-.5575,-.1405,-1.2433;.9968,.2879,-1.0157;-.9673,-.0946,-2.108;-.7017,1.6288,-.6415;.0125,-1.7265,-1.1027;-.2833,.0776,1.813;-1.597,-.9964,.9785;-1.1484,-1.8444,.9104;1.8703,.6466,-.687;1.6609,1.5808,-.5987;-1.373,-.5968,.0881;1.0732,.5247,1.2823;.415,-2.6009,-.8547;1.2604,-2.3367,-.4878;-.5821,2.4861,-.1854;-.3745,2.1985,.7117;.481,.6397,2.0385; 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