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:-1.245,-.5268,.2207;-.0232,-1.2362,1.4427;-2.0637,-.9735,.4391;-1.5855,.4096,-1.1547;-.1281,-1.2186,-.7489;1.225,1.2688,.5621;-.5394,1.8788,.8985;-.8807,.9404,.8147;.7841,-1.5323,1.9105;1.3993,-.8188,1.7041;-.7697,2.2298,.0332;1.7039,.1465,-.3511;.7067,-1.54,-1.1948;1.1266,-2.0139,-.4707;-1.5926,1.0169,-1.9409;-.7662,.7942,-2.3733;2.0298,.7867,.2967; 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 293.0668770928 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 3.237e-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 0.016 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:-1.245,-.5268,.2207;-.0232,-1.2362,1.4427;-2.0637,-.9735,.4391;-1.5855,.4096,-1.1547;-.1281,-1.2186,-.7489;1.225,1.2688,.5621;-.5394,1.8788,.8985;-.8807,.9404,.8147;.7841,-1.5323,1.9105;1.3993,-.8188,1.7041;-.7697,2.2298,.0332;1.7039,.1465,-.3511;.7067,-1.54,-1.1948;1.1266,-2.0139,-.4707;-1.5926,1.0169,-1.9409;-.7662,.7942,-2.3733;2.0298,.7867,.2967; -457.11533327 293.06687709 -750.18221036 -1224.85013632 474.66792596 -911.60291865 454.48758538 2.00578178 30.000013394711 30.000013394711 60.000026789422 -30.011334954586 -2.676406476999 -32.687741431585 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 -525.2941 -525.2905 -525.2849 -525.2442 -525.0747 -524.3022 -25.5769 -25.3013 -25.2301 -25.0363 -25.0030 -23.1014 -11.2029 -11.1386 -11.0099 -10.9726 -10.7352 -8.7124 -7.9793 -7.6828 -7.6080 -7.3022 -6.8455 -5.3166 -5.2654 -5.1880 -5.1406 -5.0062 -4.2161 -4.1226 6.9947 8.6689 8.8757 9.2511 10.3477 10.7370 12.2349 12.6849 13.3897 13.7435 14.2802 26.9047 27.2309 27.7531 28.0539 28.1864 29.1779 30.3069 30.4651 30.7300 31.0127 31.2157 31.5191 31.9896 32.2620 32.3478 32.6915 33.7778 34.7699 35.6695 36.7774 37.5223 37.9027 38.2149 38.9567 39.6236 40.1238 41.1613 43.1065 43.8509 51.2894 52.1421 52.3490 52.8289 53.0925 53.2901 53.6142 53.6624 53.8329 53.9172 54.0243 54.2420 54.4044 54.4134 54.5060 54.6511 54.8902 54.9841 55.7041 56.0385 57.5555 58.2716 59.3414 60.4129 62.1265 71.9325 72.2393 72.8055 73.3542 74.0747 75.9835 78.2447 78.3175 79.5250 80.3011 80.9925 690.8181 694.8793 695.9568 697.7913 698.8423 701.5612 -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 -0.931808 0.415021 0.360915 0.425524 0.432812 0.423481 -0.900512 0.438698 -0.918072 0.400833 0.396803 0.401711 -0.910321 0.394073 -0.907894 0.390453 -0.911716 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 8.9318 0.5850 0.6391 0.5745 0.5672 0.5765 8.9005 0.5613 8.9181 0.5992 0.6032 0.5983 8.9103 0.6059 8.9079 0.6095 8.9117 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 -0.9318 0.4150 0.3609 0.4255 0.4328 0.4235 -0.9005 0.4387 -0.9181 0.4008 0.3968 0.4017 -0.9103 0.3941 -0.9079 0.3905 -0.9117 1.6445 0.8626 0.8436 0.8579 0.8492 0.8493 1.6129 0.8419 1.5581 0.8522 0.8404 0.8603 1.5855 0.8433 1.5542 0.8286 1.5815 1.6445 0.8626 0.8436 0.8579 0.8492 0.8493 1.6129 0.8419 1.5581 0.8522 0.8404 0.8603 1.5855 0.8433 1.5542 0.8286 1.5815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1522 0.8293 0.1976 0.2006 0.2037 0.7020 0.6503 0.6362 0.1414 0.7104 0.6297 0.7978 0.7742 0.1065 0.7520 0.7997 0.8279 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 12 11 16 12 13 14 15 -0.006275673 -457.073218136363 -0.86183 0.45249 -0.40934 -0.52459 0.31248 -0.21211 -0.38019 0.04314 -0.33706 0.57110 1.45163 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:-1.2417,-.5287,.219;-.0232,-1.2346,1.4438;-2.0596,-.9768,.4379;-1.585,.4233,-1.1452;-.1261,-1.2216,-.7506;1.2264,1.2739,.5574;-.5338,1.8756,.8957;-.8945,.9449,.8107;.7853,-1.5325,1.9084;1.3994,-.8173,1.7052;-.769,2.2342,.0347;1.7046,.1469,-.3502;.7081,-1.5446,-1.1963;1.1277,-2.0175,-.4721;-1.5991,1.0116,-1.9459;-.7668,.7945,-2.3695;2.0286,.7802,.3051; 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 293.0940587957 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 3.249e-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 0.007 sec Total time needed 0.013 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:-1.2417,-.5287,.219;-.0232,-1.2346,1.4438;-2.0596,-.9768,.4379;-1.585,.4233,-1.1452;-.1261,-1.2216,-.7506;1.2264,1.2739,.5574;-.5338,1.8756,.8957;-.8945,.9449,.8107;.7853,-1.5325,1.9084;1.3994,-.8173,1.7052;-.769,2.2342,.0347;1.7046,.1469,-.3502;.7081,-1.5446,-1.1963;1.1277,-2.0175,-.4721;-1.5991,1.0116,-1.9459;-.7668,.7945,-2.3695;2.0286,.7802,.3051; -457.11534090 293.09405880 -750.20939969 -1224.91509301 474.70569331 -911.60622402 454.49088312 2.00577450 30.000009671984 30.000009671984 60.000019343969 -30.011780990123 -2.676486856092 -32.688267846215 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 -525.3293 -525.2839 -525.2836 -525.2242 -525.0448 -524.2948 -25.5834 -25.2962 -25.2312 -25.0414 -24.9758 -23.0959 -11.1986 -11.1377 -10.9983 -10.9865 -10.7140 -8.7074 -7.9896 -7.6865 -7.5924 -7.2868 -6.8499 -5.3044 -5.2743 -5.2057 -5.1243 -4.9789 -4.2038 -4.1245 6.9992 8.6766 8.8882 9.2425 10.3579 10.7442 12.2526 12.6902 13.4236 13.7389 14.2517 26.8916 27.2304 27.7362 28.0644 28.1966 29.1580 30.2750 30.4730 30.7588 31.0005 31.2258 31.5312 31.9951 32.2680 32.3768 32.7063 33.7607 34.7961 35.6961 36.7935 37.5083 37.9326 38.2069 38.9175 39.6159 40.1346 41.2064 43.0914 43.8014 51.2928 52.1268 52.3724 52.8284 53.1031 53.3082 53.5943 53.6678 53.8435 53.9039 54.0314 54.2179 54.3951 54.4454 54.5276 54.6497 54.8939 54.9937 55.7047 56.0531 57.5266 58.2954 59.3722 60.3753 62.1420 71.9467 72.2515 72.7890 73.3890 74.0931 75.9936 78.2850 78.3396 79.4872 80.3309 80.9845 690.8180 694.8751 695.9852 697.8272 698.8003 701.5730 -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 -0.931367 0.414963 0.360688 0.425125 0.433175 0.424196 -0.899286 0.438533 -0.919139 0.401612 0.396143 0.401735 -0.910877 0.394185 -0.908534 0.390532 -0.911684 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 0.5850 0.6393 0.5749 0.5668 0.5758 8.8993 0.5615 8.9191 0.5984 0.6039 0.5983 8.9109 0.6058 8.9085 0.6095 8.9117 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 0.4150 0.3607 0.4251 0.4332 0.4242 -0.8993 0.4385 -0.9191 0.4016 0.3961 0.4017 -0.9109 0.3942 -0.9085 0.3905 -0.9117 1.6452 0.8626 0.8437 0.8587 0.8489 0.8484 1.6138 0.8420 1.5574 0.8518 0.8404 0.8601 1.5848 0.8432 1.5530 0.8286 1.5822 1.6452 0.8626 0.8437 0.8587 0.8489 0.8484 1.6138 0.8420 1.5574 0.8518 0.8404 0.8601 1.5848 0.8432 1.5530 0.8286 1.5822 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1522 0.8295 0.1978 0.2002 0.2044 0.7022 0.6501 0.6364 0.1412 0.7100 0.6294 0.7988 0.7732 0.1058 0.7524 0.7996 0.8279 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 12 11 16 12 13 14 15 -0.006273071 -457.073184800416 -0.87068 0.45756 -0.41312 -0.47315 0.30666 -0.16649 -0.36877 0.04547 -0.32330 0.55037 1.39893 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:-1.2423,-.5274,.2191;-.023,-1.2351,1.4428;-2.0602,-.9758,.4379;-1.5853,.4175,-1.149;-.1263,-1.2217,-.7503;1.2249,1.271,.5613;-.5355,1.8778,.8957;-.8878,.9439,.8117;.7842,-1.5326,1.9098;1.3994,-.8186,1.7057;-.7696,2.2328,.0329;1.7048,.1459,-.3478;.7075,-1.545,-1.1963;1.1277,-2.0173,-.4721;-1.5975,1.0152,-1.9422;-.7692,.7953,-2.3721;2.0293,.7855,.301; 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 293.0442870101 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 3.242e-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 0.005 sec Total time needed 0.010 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:-1.2423,-.5274,.2191;-.023,-1.2351,1.4428;-2.0602,-.9758,.4379;-1.5853,.4175,-1.149;-.1263,-1.2217,-.7503;1.2249,1.271,.5613;-.5355,1.8778,.8957;-.8878,.9439,.8117;.7842,-1.5326,1.9098;1.3994,-.8186,1.7057;-.7696,2.2328,.0329;1.7048,.1459,-.3478;.7075,-1.545,-1.1963;1.1277,-2.0173,-.4721;-1.5975,1.0152,-1.9422;-.7692,.7953,-2.3721;2.0293,.7855,.301; -457.11533463 293.04428701 -750.15962164 -1224.80706312 474.64744147 -911.60610257 454.49076793 2.00577474 30.000013540540 30.000013540540 60.000027081081 -30.011799189213 -2.676447993358 -32.688247182571 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 -525.3112 -525.2873 -525.2790 -525.2334 -525.0612 -524.3037 -25.5811 -25.3008 -25.2331 -25.0397 -24.9930 -23.1011 -11.2021 -11.1407 -11.0061 -10.9804 -10.7287 -8.7109 -7.9867 -7.6844 -7.5988 -7.2952 -6.8506 -5.3077 -5.2711 -5.1970 -5.1341 -4.9955 -4.2121 -4.1265 6.9971 8.6699 8.8804 9.2478 10.3505 10.7391 12.2425 12.6941 13.4123 13.7434 14.2630 26.8968 27.2357 27.7439 28.0556 28.1884 29.1739 30.2938 30.4702 30.7465 31.0054 31.2191 31.5238 31.9939 32.2621 32.3553 32.6934 33.7648 34.7876 35.6746 36.7805 37.5161 37.9177 38.2134 38.9294 39.6198 40.1243 41.1820 43.1027 43.8352 51.2895 52.1347 52.3588 52.8288 53.0965 53.2973 53.6009 53.6662 53.8369 53.9093 54.0244 54.2275 54.4027 54.4226 54.5145 54.6510 54.8911 54.9905 55.7051 56.0447 57.5468 58.2853 59.3535 60.3850 62.1365 71.9408 72.2522 72.8027 73.3841 74.0940 75.9890 78.2893 78.3307 79.5184 80.3262 80.9838 690.8177 694.8809 695.9707 697.8244 698.8232 701.5665 -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 -0.931706 0.414983 0.360858 0.425444 0.432955 0.423989 -0.899803 0.438592 -0.918404 0.401004 0.396618 0.401496 -0.910531 0.394037 -0.908360 0.390532 -0.911703 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 8.9317 0.5850 0.6391 0.5746 0.5670 0.5760 8.8998 0.5614 8.9184 0.5990 0.6034 0.5985 8.9105 0.6060 8.9084 0.6095 8.9117 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 -0.9317 0.4150 0.3609 0.4254 0.4330 0.4240 -0.8998 0.4386 -0.9184 0.4010 0.3966 0.4015 -0.9105 0.3940 -0.9084 0.3905 -0.9117 1.6448 0.8627 0.8436 0.8583 0.8491 0.8488 1.6136 0.8420 1.5578 0.8521 0.8403 0.8603 1.5850 0.8432 1.5535 0.8285 1.5817 1.6448 0.8627 0.8436 0.8583 0.8491 0.8488 1.6136 0.8420 1.5578 0.8521 0.8403 0.8603 1.5850 0.8432 1.5535 0.8285 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 0.1523 0.8294 0.1978 0.2003 0.2039 0.7020 0.6501 0.6365 0.1415 0.7099 0.6297 0.7982 0.7740 0.1058 0.7526 0.7998 0.8279 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 12 11 16 12 13 14 15 -0.006272469 -457.073230264349 -0.86693 0.45424 -0.41269 -0.50134 0.31102 -0.19032 -0.37103 0.04413 -0.32689 0.55982 1.42295 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:-1.2426,-.5259,.2189;-.0223,-1.2351,1.441;-2.0601,-.975,.4374;-1.5864,.4091,-1.1541;-.1258,-1.222,-.7508;1.2225,1.2736,.5592;-.5387,1.8817,.8964;-.8757,.942,.8136;.7844,-1.531,1.91;1.3995,-.8169,1.7055;-.7684,2.23,.0298;1.7061,.1489,-.3485;.7081,-1.5466,-1.196;1.1265,-2.0208,-.4718;-1.5981,1.0198,-1.9373;-.7742,.7991,-2.3754;2.0264,.7803,.3103; 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 293.0689650428 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 3.236e-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 0.008 sec Total time needed 0.013 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:-1.2426,-.5259,.2189;-.0223,-1.2351,1.441;-2.0601,-.975,.4374;-1.5864,.4091,-1.1541;-.1258,-1.222,-.7508;1.2225,1.2736,.5592;-.5387,1.8817,.8964;-.8757,.942,.8136;.7844,-1.531,1.91;1.3995,-.8169,1.7055;-.7684,2.23,.0298;1.7061,.1489,-.3485;.7081,-1.5466,-1.196;1.1265,-2.0208,-.4718;-1.5981,1.0198,-1.9373;-.7742,.7991,-2.3754;2.0264,.7803,.3103; -457.11539568 293.06896504 -750.18436072 -1224.86270376 474.67834304 -911.60457554 454.48917986 2.00577839 30.000018241075 30.000018241075 60.000036482150 -30.011560340307 -2.676471850452 -32.688032190759 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 -525.3039 -525.2940 -525.2905 -525.2382 -525.0463 -524.2948 -25.5800 -25.3062 -25.2278 -25.0413 -24.9799 -23.0939 -11.2031 -11.1453 -11.0068 -10.9724 -10.7164 -8.7070 -7.9706 -7.6908 -7.6096 -7.2946 -6.8427 -5.3174 -5.2687 -5.1965 -5.1355 -4.9831 -4.2083 -4.1152 6.9989 8.6709 8.8881 9.2565 10.3604 10.7271 12.2530 12.6743 13.4053 13.7450 14.2833 26.9057 27.2416 27.7465 28.0526 28.1930 29.1802 30.3090 30.4789 30.7297 31.0057 31.2137 31.5245 31.9919 32.2734 32.3798 32.6983 33.7571 34.7696 35.7056 36.7686 37.5426 37.9082 38.2389 38.9646 39.6288 40.1032 41.1748 43.1035 43.8183 51.2972 52.1446 52.3592 52.8259 53.0967 53.3011 53.6125 53.6572 53.8391 53.9256 54.0347 54.2423 54.4021 54.4484 54.5045 54.6288 54.8933 54.9780 55.6897 56.0460 57.5371 58.2619 59.3715 60.4007 62.1325 71.9595 72.2423 72.8287 73.3542 74.0705 75.9947 78.2262 78.3366 79.5518 80.3129 80.9766 690.8249 694.8441 695.9967 697.7889 698.8687 701.5677 -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 -0.931772 0.414785 0.360882 0.425685 0.432611 0.423559 -0.900216 0.438936 -0.919218 0.401650 0.396754 0.401787 -0.910905 0.394192 -0.907789 0.389983 -0.910924 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 8.9318 0.5852 0.6391 0.5743 0.5674 0.5764 8.9002 0.5611 8.9192 0.5983 0.6032 0.5982 8.9109 0.6058 8.9078 0.6100 8.9109 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 -0.9318 0.4148 0.3609 0.4257 0.4326 0.4236 -0.9002 0.4389 -0.9192 0.4017 0.3968 0.4018 -0.9109 0.3942 -0.9078 0.3900 -0.9109 1.6446 0.8628 0.8436 0.8579 0.8495 0.8493 1.6137 0.8418 1.5572 0.8518 0.8406 0.8598 1.5842 0.8432 1.5542 0.8288 1.5830 1.6446 0.8628 0.8436 0.8579 0.8495 0.8493 1.6137 0.8418 1.5572 0.8518 0.8406 0.8598 1.5842 0.8432 1.5542 0.8288 1.5830 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1520 0.8293 0.1985 0.2004 0.2032 0.7023 0.6495 0.6367 0.1423 0.7096 0.6299 0.7976 0.7729 0.1050 0.7529 0.7998 0.8284 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 12 11 16 12 13 14 15 -0.006273116 -457.073217897188 -0.85205 0.45277 -0.39928 -0.51327 0.31631 -0.19696 -0.40744 0.05066 -0.35677 0.57053 1.45017 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:-1.2413,-.526,.2178;-.0224,-1.2352,1.4411;-2.0585,-.9756,.4367;-1.5869,.4131,-1.1513;-.1248,-1.2229,-.7517;1.223,1.2692,.5663;-.5355,1.8812,.8934;-.8797,.9441,.812;.7832,-1.5326,1.911;1.3993,-.8189,1.7079;-.77,2.2317,.029;1.706,.146,-.3438;.7084,-1.5488,-1.1968;1.1275,-2.0212,-.4718;-1.6007,1.0192,-1.9383;-.776,.7994,-2.3753;2.0295,.7887,.3021; 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 292.9457191303 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 3.239e-02 Time for diagonalization 0.003 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 0.010 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:-1.2413,-.526,.2178;-.0224,-1.2352,1.4411;-2.0585,-.9756,.4367;-1.5869,.4131,-1.1513;-.1248,-1.2229,-.7517;1.223,1.2692,.5663;-.5355,1.8812,.8934;-.8797,.9441,.812;.7832,-1.5326,1.911;1.3993,-.8189,1.7079;-.77,2.2317,.029;1.706,.146,-.3438;.7084,-1.5488,-1.1968;1.1275,-2.0212,-.4718;-1.6007,1.0192,-1.9383;-.776,.7994,-2.3753;2.0295,.7887,.3021; -457.11530297 292.94571913 -750.06102210 -1224.60460656 474.54358446 -911.60419102 454.48888805 2.00577883 30.000019452736 30.000019452736 60.000038905472 -30.011550981350 -2.676396132713 -32.687947114063 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 -525.3099 -525.2866 -525.2794 -525.2377 -525.0739 -524.3025 -25.5806 -25.3013 -25.2342 -25.0390 -25.0023 -23.1016 -11.2036 -11.1426 -11.0099 -10.9765 -10.7363 -8.7125 -7.9837 -7.6841 -7.6033 -7.3014 -6.8511 -5.3102 -5.2687 -5.1938 -5.1410 -5.0053 -4.2146 -4.1249 6.9947 8.6608 8.8777 9.2518 10.3427 10.7295 12.2359 12.6926 13.4053 13.7419 14.2699 26.8979 27.2453 27.7473 28.0431 28.1805 29.1918 30.3055 30.4721 30.7386 31.0055 31.2109 31.5169 31.9933 32.2558 32.3439 32.6865 33.7543 34.7800 35.6617 36.7651 37.5244 37.9050 38.2256 38.9376 39.6259 40.1051 41.1698 43.1137 43.8432 51.2885 52.1394 52.3513 52.8267 53.0938 53.2908 53.5999 53.6646 53.8322 53.9157 54.0222 54.2325 54.4020 54.4139 54.5085 54.6475 54.8891 54.9867 55.7027 56.0428 57.5597 58.2692 59.3383 60.3846 62.1322 71.9292 72.2529 72.8116 73.3767 74.0818 75.9880 78.2766 78.3321 79.5363 80.3074 80.9664 690.8186 694.8684 695.9638 697.8184 698.8414 701.5521 -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 -0.931700 0.414918 0.360928 0.425635 0.432712 0.423971 -0.900309 0.438685 -0.918127 0.400702 0.397142 0.401300 -0.910431 0.393919 -0.908079 0.390265 -0.911531 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 8.9317 0.5851 0.6391 0.5744 0.5673 0.5760 8.9003 0.5613 8.9181 0.5993 0.6029 0.5987 8.9104 0.6061 8.9081 0.6097 8.9115 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 -0.9317 0.4149 0.3609 0.4256 0.4327 0.4240 -0.9003 0.4387 -0.9181 0.4007 0.3971 0.4013 -0.9104 0.3939 -0.9081 0.3903 -0.9115 1.6448 0.8628 0.8436 0.8579 0.8494 0.8489 1.6136 0.8419 1.5579 0.8522 0.8403 0.8604 1.5846 0.8433 1.5539 0.8286 1.5816 1.6448 0.8628 0.8436 0.8579 0.8494 0.8489 1.6136 0.8419 1.5579 0.8522 0.8403 0.8604 1.5846 0.8433 1.5539 0.8286 1.5816 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1525 0.8293 0.1983 0.2003 0.2033 0.7018 0.6496 0.6369 0.1420 0.7095 0.6301 0.7974 0.7744 0.1051 0.7532 0.8001 0.8282 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 12 11 16 12 13 14 15 -0.006269247 -457.073236691996 -0.86182 0.45151 -0.41031 -0.52120 0.31602 -0.20518 -0.37619 0.04492 -0.33127 0.56586 1.43830 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:-1.2406,-.5267,.2173;-.0224,-1.2352,1.4409;-2.0576,-.9764,.4364;-1.5869,.4147,-1.1498;-.1242,-1.2238,-.7517;1.2242,1.2723,.5622;-.5344,1.8796,.8932;-.8852,.9452,.8106;.783,-1.5315,1.912;1.3997,-.8191,1.7063;-.7686,2.2329,.0298;1.7071,.1456,-.3435;.7091,-1.549,-1.1968;1.1283,-2.0212,-.4718;-1.6018,1.0195,-1.9378;-.7777,.7994,-2.3756;2.0292,.785,.3065; 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 292.9890645122 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 3.240e-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 0.005 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:-1.2406,-.5267,.2173;-.0224,-1.2352,1.4409;-2.0576,-.9764,.4364;-1.5869,.4147,-1.1498;-.1242,-1.2238,-.7517;1.2242,1.2723,.5622;-.5344,1.8796,.8932;-.8852,.9452,.8106;.783,-1.5315,1.912;1.3997,-.8191,1.7063;-.7686,2.2329,.0298;1.7071,.1456,-.3435;.7091,-1.549,-1.1968;1.1283,-2.0212,-.4718;-1.6018,1.0195,-1.9378;-.7777,.7994,-2.3756;2.0292,.785,.3065; -457.11534230 292.98906451 -750.10440681 -1224.69839857 474.59399176 -911.60609719 454.49075489 2.00577479 30.000019448438 30.000019448438 60.000038896877 -30.011809565618 -2.676450734108 -32.688260299726 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 -525.3092 -525.2868 -525.2809 -525.2350 -525.0561 -524.3009 -25.5807 -25.3015 -25.2328 -25.0400 -24.9887 -23.0994 -11.2018 -11.1433 -11.0065 -10.9775 -10.7239 -8.7084 -7.9839 -7.6865 -7.5994 -7.2935 -6.8502 -5.3068 -5.2705 -5.1963 -5.1354 -4.9920 -4.2105 -4.1246 6.9991 8.6649 8.8813 9.2529 10.3525 10.7349 12.2458 12.6943 13.4165 13.7428 14.2647 26.8987 27.2436 27.7458 28.0491 28.1866 29.1816 30.3038 30.4792 30.7403 31.0016 31.2145 31.5230 31.9980 32.2637 32.3589 32.6912 33.7514 34.7889 35.6767 36.7676 37.5294 37.9106 38.2256 38.9258 39.6161 40.1165 41.1741 43.1250 43.8313 51.2887 52.1419 52.3569 52.8301 53.0985 53.2977 53.6018 53.6643 53.8365 53.9139 54.0279 54.2318 54.4077 54.4290 54.5086 54.6440 54.8945 54.9926 55.7028 56.0450 57.5498 58.2723 59.3631 60.3721 62.1344 71.9455 72.2610 72.8190 73.3846 74.0842 75.9943 78.2978 78.3348 79.5313 80.3130 80.9702 690.8205 694.8654 695.9895 697.8227 698.8375 701.5602 -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 -0.931575 0.414881 0.360813 0.425559 0.432797 0.424177 -0.899942 0.438733 -0.918732 0.401079 0.396864 0.401392 -0.910521 0.393887 -0.908192 0.390225 -0.911444 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 8.9316 0.5851 0.6392 0.5744 0.5672 0.5758 8.8999 0.5613 8.9187 0.5989 0.6031 0.5986 8.9105 0.6061 8.9082 0.6098 8.9114 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 -0.9316 0.4149 0.3608 0.4256 0.4328 0.4242 -0.8999 0.4387 -0.9187 0.4011 0.3969 0.4014 -0.9105 0.3939 -0.9082 0.3902 -0.9114 1.6450 0.8628 0.8436 0.8581 0.8493 0.8487 1.6139 0.8418 1.5574 0.8521 0.8403 0.8602 1.5844 0.8433 1.5536 0.8286 1.5821 1.6450 0.8628 0.8436 0.8581 0.8493 0.8487 1.6139 0.8418 1.5574 0.8521 0.8403 0.8602 1.5844 0.8433 1.5536 0.8286 1.5821 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1524 0.8294 0.1984 0.2002 0.2034 0.7020 0.6495 0.6369 0.1420 0.7094 0.6300 0.7977 0.7738 0.1050 0.7532 0.8001 0.8282 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 6 5 16 6 7 6 10 8 9 11 12 11 16 12 13 14 15 -0.006268700 -457.073238429750 -0.86405 0.45324 -0.41081 -0.50980 0.31594 -0.19386 -0.38886 0.04766 -0.34119 0.56812 1.44405 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:-1.2406,-.5267,.2173;-.0224,-1.2352,1.4409;-2.0576,-.9764,.4364;-1.5869,.4147,-1.1498;-.1242,-1.2238,-.7517;1.2242,1.2723,.5622;-.5344,1.8796,.8932;-.8852,.9452,.8106;.783,-1.5315,1.912;1.3997,-.8191,1.7063;-.7686,2.2329,.0298;1.7071,.1456,-.3435;.7091,-1.549,-1.1968;1.1283,-2.0212,-.4718;-1.6018,1.0195,-1.9378;-.7777,.7994,-2.3756;2.0292,.785,.3065; 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 292.9890645122 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 3.240e-02 Time for diagonalization 0.003 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 0.009 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:-1.2406,-.5267,.2173;-.0224,-1.2352,1.4409;-2.0576,-.9764,.4364;-1.5869,.4147,-1.1498;-.1242,-1.2238,-.7517;1.2242,1.2723,.5622;-.5344,1.8796,.8932;-.8852,.9452,.8106;.783,-1.5315,1.912;1.3997,-.8191,1.7063;-.7686,2.2329,.0298;1.7071,.1456,-.3435;.7091,-1.549,-1.1968;1.1283,-2.0212,-.4718;-1.6018,1.0195,-1.9378;-.7777,.7994,-2.3756;2.0292,.785,.3065; 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