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:-.2755,.2441,-1.3355;.7948,1.1387,-.516;-.4208,.3782,-2.2731;-1.3475,1.4679,-.5833;.5565,-1.1646,-1.2327;1.4231,-1.3204,.8291;-1.5581,-1.0694,.7204;-1.2683,-.6626,-.1228;1.2558,1.676,.196;.5083,2.1475,.5757;-.7628,-.986,1.2631;1.3771,.1258,1.2722;.9461,-2.064,-1.0173;.1877,-2.5098,-.6315;-1.8895,1.997,.0444;-2.1425,1.3141,.6713;1.3248,-.7813,1.6285; 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 294.7093645639 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 3.273e-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 0.010 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:-.2755,.2441,-1.3355;.7948,1.1387,-.516;-.4208,.3782,-2.2731;-1.3475,1.4679,-.5833;.5565,-1.1646,-1.2327;1.4231,-1.3204,.8291;-1.5581,-1.0694,.7204;-1.2683,-.6626,-.1228;1.2558,1.676,.196;.5083,2.1475,.5757;-.7628,-.986,1.2631;1.3771,.1258,1.2722;.9461,-2.064,-1.0173;.1877,-2.5098,-.6315;-1.8895,1.997,.0444;-2.1425,1.3141,.6713;1.3248,-.7813,1.6285; -457.11892699 294.70936456 -751.82829155 -1228.18292811 476.35463656 -911.59441655 454.47548957 2.00581646 30.000055774691 30.000055774691 60.000111549383 -30.009427533173 -2.677441940350 -32.686869473523 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 -525.2485 -525.2276 -525.2244 -525.1517 -524.2205 -25.5772 -25.2944 -25.2076 -25.0814 -24.9564 -23.0202 -11.1560 -11.0200 -10.9653 -10.9011 -10.7620 -8.7627 -7.9944 -7.7708 -7.5489 -7.2999 -6.8243 -5.3610 -5.2048 -5.1913 -5.1000 -5.0477 -4.1451 -4.0578 7.1581 8.6466 8.9717 9.5765 10.2192 11.2926 12.2849 12.7654 13.2183 13.6243 14.3189 26.5070 27.2725 27.6973 28.0593 28.9608 29.1992 30.1042 30.6137 30.6285 30.7870 31.2510 31.4255 31.6080 32.1016 32.8318 33.0387 34.3550 35.5376 35.7302 36.7625 37.4265 38.0129 38.4984 38.8051 39.9372 40.8731 42.1091 43.1758 43.8822 50.9694 52.0192 52.4293 52.8219 52.9981 53.3981 53.6202 53.6447 53.7028 53.7813 53.9948 54.2643 54.3626 54.4716 54.5817 54.7362 54.9117 55.0223 55.6970 56.1470 57.7135 59.1342 59.6131 60.2507 62.0945 71.9768 72.3449 72.7686 73.0920 73.5352 76.1062 78.1552 78.4811 79.2203 80.4778 80.7800 690.7493 694.8769 696.5873 697.7020 698.4527 701.6196 -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 -0.934861 0.437646 0.358547 0.418437 0.431711 0.410804 -0.925744 0.419218 -0.903586 0.397177 0.404059 0.423915 -0.899652 0.389067 -0.910524 0.396789 -0.913004 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 8.9349 0.5624 0.6415 0.5816 0.5683 0.5892 8.9257 0.5808 8.9036 0.6028 0.5959 0.5761 8.8997 0.6109 8.9105 0.6032 8.9130 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 -0.9349 0.4376 0.3585 0.4184 0.4317 0.4108 -0.9257 0.4192 -0.9036 0.3972 0.4041 0.4239 -0.8997 0.3891 -0.9105 0.3968 -0.9130 1.6365 0.8430 0.8452 0.8632 0.8508 0.8521 1.5629 0.8616 1.6082 0.8402 0.8563 0.8483 1.5949 0.8391 1.5621 0.8416 1.5930 1.6365 0.8430 0.8452 0.8632 0.8508 0.8521 1.5629 0.8616 1.6082 0.8402 0.8563 0.8483 1.5949 0.8391 1.5621 0.8416 1.5930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2108 0.8298 0.1709 0.2152 0.1505 0.6250 0.6804 0.6278 0.1133 0.7411 0.6920 0.7583 0.7975 0.1416 0.1012 0.7104 0.8133 0.8017 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006344388 -457.074636898450 -0.61735 0.28397 -0.33338 -0.06377 -0.03221 -0.09598 -0.99270 0.53969 -0.45300 0.57059 1.45031 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:-.2746,.2401,-1.3354;.7854,1.1593,-.5297;-.4208,.3736,-2.2728;-1.3572,1.4604,-.59;.5728,-1.1572,-1.2156;1.4182,-1.3199,.8269;-1.5647,-1.0588,.7249;-1.2723,-.6622,-.1222;1.2546,1.6669,.1991;.5163,2.1544,.5773;-.7584,-1.0022,1.2572;1.3822,.1245,1.277;.9436,-2.0718,-1.0292;.1859,-2.5042,-.6269;-1.8782,1.9978,.0496;-2.1482,1.314,.6694;1.3243,-.7837,1.6289; 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 294.6925660109 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 3.284e-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 0.019 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:-.2746,.2401,-1.3354;.7854,1.1593,-.5297;-.4208,.3736,-2.2728;-1.3572,1.4604,-.59;.5728,-1.1572,-1.2156;1.4182,-1.3199,.8269;-1.5647,-1.0588,.7249;-1.2723,-.6622,-.1222;1.2546,1.6669,.1991;.5163,2.1544,.5773;-.7584,-1.0022,1.2572;1.3822,.1245,1.277;.9436,-2.0718,-1.0292;.1859,-2.5042,-.6269;-1.8782,1.9978,.0496;-2.1482,1.314,.6694;1.3243,-.7837,1.6289; -457.11884600 294.69256601 -751.81141201 -1228.16594230 476.35453028 -911.58808303 454.46923703 2.00583012 30.000070174530 30.000070174530 60.000140349061 -30.008519647869 -2.677375400087 -32.685895047956 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 -525.3279 -525.2548 -525.2168 -525.2109 -525.1596 -524.2154 -25.5690 -25.2783 -25.1981 -25.0743 -24.9489 -23.0134 -11.1404 -11.0087 -10.9757 -10.8849 -10.7456 -8.7461 -8.0018 -7.7707 -7.5335 -7.2965 -6.8192 -5.3457 -5.2119 -5.1774 -5.1044 -5.0388 -4.1419 -4.0474 7.1649 8.6482 8.9813 9.5805 10.2357 11.2755 12.2662 12.7665 13.2079 13.6126 14.3111 26.5209 27.2632 27.7004 28.0660 28.8913 29.2241 30.1441 30.5913 30.6377 30.7778 31.2538 31.4160 31.6177 32.0959 32.8158 33.0200 34.4037 35.5418 35.7341 36.7729 37.3822 37.9715 38.4451 38.8592 39.8289 40.8641 42.1197 43.2216 43.8558 50.9557 52.0073 52.4383 52.8255 53.0162 53.3806 53.6142 53.6528 53.7082 53.7915 53.9860 54.3065 54.3718 54.4727 54.6182 54.7149 54.9300 55.0537 55.7269 56.1651 57.7547 59.1448 59.5957 60.2007 62.0539 71.9764 72.2598 72.7032 73.0898 73.5721 76.0918 78.1507 78.4888 79.1462 80.3419 80.8055 690.7533 694.8267 696.6192 697.6715 698.4092 701.5680 -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 -0.934289 0.437207 0.358119 0.417828 0.432224 0.409077 -0.925819 0.419187 -0.903874 0.397919 0.404041 0.425650 -0.900083 0.388394 -0.910865 0.397681 -0.912396 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 8.9343 0.5628 0.6419 0.5822 0.5678 0.5909 8.9258 0.5808 8.9039 0.6021 0.5960 0.5744 8.9001 0.6116 8.9109 0.6023 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 -0.9343 0.4372 0.3581 0.4178 0.4322 0.4091 -0.9258 0.4192 -0.9039 0.3979 0.4040 0.4256 -0.9001 0.3884 -0.9109 0.3977 -0.9124 1.6372 0.8431 0.8454 0.8633 0.8505 0.8534 1.5628 0.8615 1.6081 0.8394 0.8565 0.8469 1.5938 0.8398 1.5622 0.8410 1.5937 1.6372 0.8431 0.8454 0.8633 0.8505 0.8534 1.5628 0.8615 1.6081 0.8394 0.8565 0.8469 1.5938 0.8398 1.5622 0.8410 1.5937 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2113 0.8302 0.1706 0.2150 0.1504 0.6254 0.6812 0.6271 0.1127 0.7426 0.6922 0.7577 0.7973 0.1416 0.1017 0.7092 0.8136 0.8009 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006340298 -457.074545334800 -0.62040 0.28355 -0.33685 -0.03533 -0.02948 -0.06482 -0.99624 0.54692 -0.44932 0.56530 1.43687 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:-.2745,.242,-1.3353;.7908,1.148,-.5221;-.4198,.3763,-2.2727;-1.3499,1.4656,-.5856;.5608,-1.1629,-1.2281;1.4218,-1.3193,.8282;-1.561,-1.0688,.7213;-1.2742,-.658,-.1209;1.2565,1.6718,.1968;.5135,2.15,.5771;-.7608,-.9936,1.2596;1.3791,.1258,1.275;.9457,-2.0659,-1.0199;.188,-2.5087,-.6299;-1.8895,1.9961,.0436;-2.1419,1.3145,.6727;1.3247,-.782,1.6288; 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 294.6675159335 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 3.274e-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:-.2745,.242,-1.3353;.7908,1.148,-.5221;-.4198,.3763,-2.2727;-1.3499,1.4656,-.5856;.5608,-1.1629,-1.2281;1.4218,-1.3193,.8282;-1.561,-1.0688,.7213;-1.2742,-.658,-.1209;1.2565,1.6718,.1968;.5135,2.15,.5771;-.7608,-.9936,1.2596;1.3791,.1258,1.275;.9457,-2.0659,-1.0199;.188,-2.5087,-.6299;-1.8895,1.9961,.0436;-2.1419,1.3145,.6727;1.3247,-.782,1.6288; -457.11891711 294.66751593 -751.78643305 -1228.10407903 476.31764598 -911.59248218 454.47356506 2.00582070 30.000061371177 30.000061371177 60.000122742354 -30.009174633826 -2.677403327041 -32.686577960868 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 -525.3249 -525.2440 -525.2259 -525.2253 -525.1564 -524.2195 -25.5738 -25.2892 -25.2063 -25.0775 -24.9549 -23.0191 -11.1498 -11.0191 -10.9680 -10.8967 -10.7589 -8.7580 -7.9960 -7.7723 -7.5419 -7.2956 -6.8251 -5.3528 -5.2089 -5.1891 -5.1011 -5.0443 -4.1445 -4.0562 7.1589 8.6462 8.9730 9.5690 10.2216 11.2921 12.2732 12.7682 13.2165 13.6269 14.3185 26.5112 27.2742 27.6962 28.0588 28.9376 29.2031 30.1099 30.5983 30.6316 30.7856 31.2523 31.4184 31.6104 32.0972 32.8272 33.0391 34.3629 35.5325 35.7246 36.7690 37.4242 37.9891 38.4726 38.8284 39.8776 40.8613 42.1244 43.1835 43.8799 50.9709 52.0149 52.4334 52.8265 53.0017 53.3956 53.6196 53.6475 53.7050 53.7810 53.9796 54.2769 54.3649 54.4711 54.5895 54.7379 54.9249 55.0301 55.7061 56.1500 57.7268 59.1238 59.6176 60.2351 62.0860 71.9512 72.3238 72.7500 73.1045 73.5532 76.1067 78.1623 78.4799 79.1925 80.4355 80.8225 690.7484 694.8727 696.5952 697.6984 698.4343 701.6091 -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 -0.934690 0.437518 0.358403 0.418086 0.432073 0.410502 -0.925693 0.419290 -0.903266 0.397068 0.403954 0.424470 -0.900102 0.389000 -0.910496 0.396884 -0.913003 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 8.9347 0.5625 0.6416 0.5819 0.5679 0.5895 8.9257 0.5807 8.9033 0.6029 0.5960 0.5755 8.9001 0.6110 8.9105 0.6031 8.9130 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 -0.9347 0.4375 0.3584 0.4181 0.4321 0.4105 -0.9257 0.4193 -0.9033 0.3971 0.4040 0.4245 -0.9001 0.3890 -0.9105 0.3969 -0.9130 1.6368 0.8431 0.8452 0.8635 0.8505 0.8524 1.5629 0.8614 1.6083 0.8400 0.8565 0.8478 1.5943 0.8392 1.5619 0.8415 1.5931 1.6368 0.8431 0.8452 0.8635 0.8505 0.8524 1.5629 0.8614 1.6083 0.8400 0.8565 0.8478 1.5943 0.8392 1.5619 0.8415 1.5931 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2113 0.8300 0.1708 0.2152 0.1501 0.6250 0.6806 0.6275 0.1132 0.7413 0.6923 0.7581 0.7980 0.1414 0.1014 0.7102 0.8133 0.8016 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006341127 -457.074666469603 -0.61295 0.28330 -0.32966 -0.04181 -0.03424 -0.07605 -0.98990 0.54050 -0.44939 0.56251 1.42978 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:-.2753,.2451,-1.3352;.7969,1.1351,-.5137;-.4186,.3806,-2.2728;-1.3562,1.4628,-.5883;.5593,-1.1609,-1.2274;1.422,-1.3193,.8285;-1.5644,-1.0592,.7254;-1.2697,-.6698,-.1243;1.2586,1.6773,.1942;.511,2.148,.5746;-.7596,-.9964,1.2591;1.3786,.1269,1.2717;.9452,-2.064,-1.02;.1882,-2.5078,-.6298;-1.8843,1.9976,.0472;-2.1466,1.3151,.6715;1.3243,-.7801,1.6279; 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 294.6794350111 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 3.262e-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:-.2753,.2451,-1.3352;.7969,1.1351,-.5137;-.4186,.3806,-2.2728;-1.3562,1.4628,-.5883;.5593,-1.1609,-1.2274;1.422,-1.3193,.8285;-1.5644,-1.0592,.7254;-1.2697,-.6698,-.1243;1.2586,1.6773,.1942;.511,2.148,.5746;-.7596,-.9964,1.2591;1.3786,.1269,1.2717;.9452,-2.064,-1.02;.1882,-2.5078,-.6298;-1.8843,1.9976,.0472;-2.1466,1.3151,.6715;1.3243,-.7801,1.6279; -457.11890374 294.67943501 -751.79833875 -1228.12619314 476.32785439 -911.58959836 454.47069462 2.00582702 30.000059186357 30.000059186357 60.000118372714 -30.008805977929 -2.677385338155 -32.686191316084 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 -525.3454 -525.2641 -525.2053 -525.2020 -525.1682 -524.2185 -25.5804 -25.2809 -25.2059 -25.0852 -24.9512 -23.0171 -11.1652 -11.0138 -10.9713 -10.8909 -10.7527 -8.7586 -7.9946 -7.7653 -7.5485 -7.3050 -6.8217 -5.3689 -5.2036 -5.1719 -5.1103 -5.0499 -4.1436 -4.0514 7.1566 8.6383 8.9774 9.5916 10.2199 11.2780 12.2826 12.7525 13.1916 13.6144 14.3444 26.5105 27.2671 27.7086 28.0651 28.9654 29.2028 30.1230 30.6005 30.6222 30.7880 31.2403 31.4272 31.6149 32.1045 32.8223 33.0257 34.3597 35.5438 35.7123 36.7424 37.4139 38.0163 38.5005 38.7936 39.9575 40.8517 42.0834 43.1975 43.9014 50.9593 52.0151 52.4304 52.8103 53.0122 53.3769 53.6182 53.6297 53.6977 53.7913 54.0200 54.2801 54.3614 54.4834 54.6037 54.7257 54.9038 55.0304 55.6965 56.1563 57.7214 59.1566 59.5928 60.2210 62.0665 71.9829 72.3147 72.7088 73.0833 73.5530 76.1096 78.1058 78.4903 79.1457 80.5473 80.7771 690.7462 694.8457 696.6082 697.6825 698.4693 701.6039 -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 -0.934989 0.437710 0.358503 0.418605 0.431734 0.410210 -0.925366 0.418865 -0.904133 0.397719 0.403991 0.424134 -0.899276 0.388460 -0.911062 0.397302 -0.912407 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 8.9350 0.5623 0.6415 0.5814 0.5683 0.5898 8.9254 0.5811 8.9041 0.6023 0.5960 0.5759 8.8993 0.6115 8.9111 0.6027 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 -0.9350 0.4377 0.3585 0.4186 0.4317 0.4102 -0.9254 0.4189 -0.9041 0.3977 0.4040 0.4241 -0.8993 0.3885 -0.9111 0.3973 -0.9124 1.6362 0.8429 0.8452 0.8627 0.8509 0.8525 1.5631 0.8617 1.6081 0.8399 0.8565 0.8483 1.5948 0.8394 1.5620 0.8413 1.5936 1.6362 0.8429 0.8452 0.8627 0.8509 0.8525 1.5631 0.8617 1.6081 0.8399 0.8565 0.8483 1.5948 0.8394 1.5620 0.8413 1.5936 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2105 0.8299 0.1707 0.2158 0.1499 0.6252 0.6806 0.6270 0.1132 0.7415 0.6929 0.7579 0.7971 0.1421 0.1016 0.7099 0.8139 0.8012 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006343054 -457.074617313217 -0.61795 0.28340 -0.33455 -0.09776 -0.02439 -0.12216 -0.99984 0.54376 -0.45608 0.57866 1.47085 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:-.2751,.2436,-1.3353;.7937,1.1418,-.5182;-.4186,.3789,-2.2728;-1.3533,1.4638,-.587;.5608,-1.1609,-1.2264;1.4223,-1.3193,.8278;-1.5626,-1.0655,.7237;-1.2728,-.6648,-.1223;1.258,1.6741,.1955;.5132,2.1498,.5753;-.7604,-.9934,1.2598;1.3787,.1261,1.2735;.9453,-2.065,-1.0205;.188,-2.5081,-.63;-1.8867,1.9967,.0455;-2.1449,1.3148,.672;1.3236,-.7815,1.6279; 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 294.6712181769 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 3.266e-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:-.2751,.2436,-1.3353;.7937,1.1418,-.5182;-.4186,.3789,-2.2728;-1.3533,1.4638,-.587;.5608,-1.1609,-1.2264;1.4223,-1.3193,.8278;-1.5626,-1.0655,.7237;-1.2728,-.6648,-.1223;1.258,1.6741,.1955;.5132,2.1498,.5753;-.7604,-.9934,1.2598;1.3787,.1261,1.2735;.9453,-2.065,-1.0205;.188,-2.5081,-.63;-1.8867,1.9967,.0455;-2.1449,1.3148,.672;1.3236,-.7815,1.6279; -457.11892690 294.67121818 -751.79014507 -1228.11139281 476.32124774 -911.59121499 454.47228810 2.00582354 30.000059240708 30.000059240708 60.000118481416 -30.009005531027 -2.677392182686 -32.686397713713 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 -525.3309 -525.2544 -525.2194 -525.2160 -525.1632 -524.2149 -25.5761 -25.2839 -25.2055 -25.0815 -24.9545 -23.0161 -11.1555 -11.0147 -10.9712 -10.8949 -10.7558 -8.7575 -7.9937 -7.7690 -7.5462 -7.2990 -6.8239 -5.3595 -5.2059 -5.1813 -5.1060 -5.0477 -4.1425 -4.0517 7.1590 8.6443 8.9760 9.5767 10.2219 11.2843 12.2784 12.7612 13.2033 13.6198 14.3348 26.5113 27.2717 27.7003 28.0626 28.9494 29.2073 30.1138 30.6007 30.6245 30.7868 31.2481 31.4217 31.6122 32.0995 32.8257 33.0361 34.3622 35.5374 35.7191 36.7544 37.4236 38.0012 38.4863 38.8183 39.9126 40.8543 42.1039 43.1929 43.8810 50.9645 52.0169 52.4315 52.8183 53.0079 53.3861 53.6201 53.6407 53.7018 53.7853 53.9988 54.2787 54.3627 54.4762 54.5952 54.7297 54.9119 55.0310 55.7035 56.1559 57.7264 59.1366 59.6055 60.2290 62.0781 71.9638 72.3180 72.7276 73.0948 73.5586 76.1072 78.1362 78.4804 79.1671 80.4942 80.8056 690.7477 694.8573 696.6001 697.6878 698.4572 701.6057 -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 -0.934733 0.437629 0.358414 0.418333 0.431931 0.410356 -0.925575 0.419080 -0.903849 0.397442 0.404093 0.424361 -0.899838 0.388772 -0.910772 0.397026 -0.912670 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 8.9347 0.5624 0.6416 0.5817 0.5681 0.5896 8.9256 0.5809 8.9038 0.6026 0.5959 0.5756 8.8998 0.6112 8.9108 0.6030 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 -0.9347 0.4376 0.3584 0.4183 0.4319 0.4104 -0.9256 0.4191 -0.9038 0.3974 0.4041 0.4244 -0.8998 0.3888 -0.9108 0.3970 -0.9127 1.6366 0.8430 0.8452 0.8631 0.8507 0.8524 1.5630 0.8615 1.6080 0.8399 0.8564 0.8480 1.5944 0.8393 1.5619 0.8414 1.5935 1.6366 0.8430 0.8452 0.8631 0.8507 0.8524 1.5630 0.8615 1.6080 0.8399 0.8564 0.8480 1.5944 0.8393 1.5619 0.8414 1.5935 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.2111 0.8300 0.1709 0.2156 0.1497 0.6250 0.6805 0.6271 0.1132 0.7414 0.6929 0.7578 0.7976 0.1417 0.1017 0.7100 0.8136 0.8015 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006341924 -457.074664548485 -0.61444 0.28293 -0.33150 -0.06381 -0.03062 -0.09443 -0.99362 0.54241 -0.45121 0.56780 1.44324 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:-.2741,.2424,-1.3349;.7904,1.1501,-.5237;-.4174,.3782,-2.2725;-1.349,1.4646,-.5849;.5577,-1.1632,-1.2305;1.4194,-1.3195,.8285;-1.5636,-1.0663,.7242;-1.2756,-.6617,-.1204;1.258,1.6714,.1962;.5164,2.1519,.5765;-.7598,-.9978,1.2588;1.3788,.126,1.2746;.9467,-2.0636,-1.0181;.1899,-2.5097,-.6301;-1.8902,1.9954,.043;-2.1431,1.3145,.6727;1.3246,-.7816,1.629; 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 294.6565422510 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 3.273e-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 0.007 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:-.2741,.2424,-1.3349;.7904,1.1501,-.5237;-.4174,.3782,-2.2725;-1.349,1.4646,-.5849;.5577,-1.1632,-1.2305;1.4194,-1.3195,.8285;-1.5636,-1.0663,.7242;-1.2756,-.6617,-.1204;1.258,1.6714,.1962;.5164,2.1519,.5765;-.7598,-.9978,1.2588;1.3788,.126,1.2746;.9467,-2.0636,-1.0181;.1899,-2.5097,-.6301;-1.8902,1.9954,.043;-2.1431,1.3145,.6727;1.3246,-.7816,1.629; -457.11889871 294.65654225 -751.77544096 -1228.08677352 476.31133256 -911.59207141 454.47317270 2.00582152 30.000064604156 30.000064604156 60.000129208312 -30.009099356585 -2.677396800422 -32.686496157007 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 -525.3256 -525.2375 -525.2244 -525.2178 -525.1626 -524.2205 -25.5716 -25.2830 -25.2029 -25.0786 -24.9502 -23.0206 -11.1503 -11.0146 -10.9632 -10.8930 -10.7551 -8.7552 -7.9971 -7.7695 -7.5355 -7.2960 -6.8267 -5.3512 -5.2060 -5.1807 -5.1043 -5.0405 -4.1434 -4.0590 7.1595 8.6385 8.9742 9.5775 10.2186 11.3003 12.2744 12.7749 13.2060 13.6400 14.3121 26.5140 27.2768 27.7067 28.0607 28.9355 29.1956 30.1135 30.5964 30.6271 30.7882 31.2526 31.4203 31.6068 32.1068 32.8339 33.0403 34.3676 35.5382 35.7204 36.7606 37.4181 37.9831 38.4800 38.8097 39.8618 40.8562 42.1196 43.1928 43.8923 50.9664 52.0129 52.4382 52.8313 53.0053 53.3906 53.6189 53.6428 53.7051 53.7853 53.9827 54.2774 54.3718 54.4771 54.5948 54.7431 54.9380 55.0369 55.7126 56.1462 57.7261 59.1392 59.6294 60.2149 62.0821 71.9494 72.3422 72.7447 73.1104 73.5598 76.1152 78.1644 78.5000 79.1786 80.4170 80.8371 690.7448 694.8794 696.6152 697.7177 698.4130 701.6139 -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 -0.934557 0.437526 0.358296 0.418148 0.432025 0.410550 -0.925508 0.419227 -0.903255 0.397049 0.403975 0.424665 -0.899563 0.388612 -0.911031 0.397089 -0.913249 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 8.9346 0.5625 0.6417 0.5819 0.5680 0.5894 8.9255 0.5808 8.9033 0.6030 0.5960 0.5753 8.8996 0.6114 8.9110 0.6029 8.9132 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 -0.9346 0.4375 0.3583 0.4181 0.4320 0.4106 -0.9255 0.4192 -0.9033 0.3970 0.4040 0.4247 -0.8996 0.3886 -0.9110 0.3971 -0.9132 1.6368 0.8430 0.8452 0.8634 0.8505 0.8524 1.5630 0.8613 1.6082 0.8398 0.8566 0.8476 1.5947 0.8393 1.5612 0.8414 1.5930 1.6368 0.8430 0.8452 0.8634 0.8505 0.8524 1.5630 0.8613 1.6082 0.8398 0.8566 0.8476 1.5947 0.8393 1.5612 0.8414 1.5930 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2116 0.8301 0.1708 0.2159 0.1491 0.6247 0.6805 0.6269 0.1136 0.7409 0.6932 0.7578 0.7983 0.1414 0.1018 0.7101 0.8138 0.8015 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006339103 -457.074660569044 -0.61177 0.28371 -0.32806 -0.05240 -0.03372 -0.08613 -0.99966 0.54238 -0.45729 0.56934 1.44716 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:-.2746,.2422,-1.3353;.7917,1.1458,-.5215;-.4165,.3787,-2.273;-1.3508,1.4632,-.5859;.5622,-1.1598,-1.2245;1.4205,-1.319,.8269;-1.5613,-1.0734,.7231;-1.2784,-.6584,-.1182;1.2586,1.6725,.1947;.5159,2.1507,.5757;-.7608,-.9924,1.2606;1.3784,.126,1.2742;.9456,-2.065,-1.0212;.1884,-2.5085,-.6309;-1.889,1.9954,.0433;-2.1433,1.3149,.6729;1.3227,-.7819,1.6277; 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 294.6363716336 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 3.263e-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:-.2746,.2422,-1.3353;.7917,1.1458,-.5215;-.4165,.3787,-2.273;-1.3508,1.4632,-.5859;.5622,-1.1598,-1.2245;1.4205,-1.319,.8269;-1.5613,-1.0734,.7231;-1.2784,-.6584,-.1182;1.2586,1.6725,.1947;.5159,2.1507,.5757;-.7608,-.9924,1.2606;1.3784,.126,1.2742;.9456,-2.065,-1.0212;.1884,-2.5085,-.6309;-1.889,1.9954,.0433;-2.1433,1.3149,.6729;1.3227,-.7819,1.6277; -457.11888565 294.63637163 -751.75525729 -1228.03840526 476.28314797 -911.59052249 454.47163684 2.00582489 30.000059226811 30.000059226811 60.000118453622 -30.008926836882 -2.677371093732 -32.686297930614 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 -525.3097 -525.2514 -525.2332 -525.2268 -525.1647 -524.2222 -25.5742 -25.2888 -25.2050 -25.0792 -24.9591 -23.0202 -11.1486 -11.0214 -10.9718 -10.8978 -10.7582 -8.7606 -7.9906 -7.7736 -7.5487 -7.2954 -6.8285 -5.3512 -5.2101 -5.1922 -5.1051 -5.0472 -4.1473 -4.0542 7.1557 8.6476 8.9730 9.5559 10.2214 11.2875 12.2696 12.7633 13.2078 13.6189 14.3357 26.5102 27.2750 27.6930 28.0558 28.9413 29.2128 30.0994 30.5892 30.6339 30.7869 31.2537 31.4132 31.6096 32.0910 32.8271 33.0459 34.3557 35.5223 35.7193 36.7525 37.4404 37.9880 38.4731 38.8410 39.8715 40.8421 42.1132 43.1823 43.8817 50.9675 52.0186 52.4294 52.8209 53.0036 53.3924 53.6183 53.6509 53.7049 53.7803 53.9817 54.2744 54.3616 54.4689 54.5849 54.7333 54.9172 55.0247 55.7043 56.1519 57.7259 59.1083 59.6162 60.2425 62.0889 71.9313 72.3144 72.7463 73.1082 73.5747 76.0977 78.1451 78.4624 79.1727 80.4704 80.8409 690.7451 694.8708 696.5826 697.6884 698.4663 701.6060 -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 -0.934890 0.437483 0.358591 0.418224 0.432153 0.410466 -0.925456 0.419195 -0.903383 0.397049 0.404106 0.424322 -0.900205 0.388967 -0.910460 0.396642 -0.912805 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 8.9349 0.5625 0.6414 0.5818 0.5678 0.5895 8.9255 0.5808 8.9034 0.6030 0.5959 0.5757 8.9002 0.6110 8.9105 0.6034 8.9128 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 -0.9349 0.4375 0.3586 0.4182 0.4322 0.4105 -0.9255 0.4192 -0.9034 0.3970 0.4041 0.4243 -0.9002 0.3890 -0.9105 0.3966 -0.9128 1.6365 0.8431 0.8451 0.8634 0.8503 0.8525 1.5631 0.8613 1.6081 0.8399 0.8565 0.8479 1.5943 0.8393 1.5617 0.8415 1.5935 1.6365 0.8431 0.8451 0.8634 0.8503 0.8525 1.5631 0.8613 1.6081 0.8399 0.8565 0.8479 1.5943 0.8393 1.5617 0.8415 1.5935 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2116 0.8299 0.1713 0.2153 0.1489 0.6246 0.6801 0.6271 0.1136 0.7410 0.6934 0.7577 0.7982 0.1415 0.1018 0.7103 0.8133 0.8021 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006340888 -457.074663587195 -0.61326 0.28181 -0.33145 -0.03369 -0.03667 -0.07036 -0.98275 0.53936 -0.44339 0.55803 1.41841 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:-.2747,.2437,-1.3349;.7933,1.1439,-.5199;-.4169,.3801,-2.2725;-1.3524,1.4632,-.5867;.5602,-1.1602,-1.2259;1.4227,-1.3191,.8268;-1.5625,-1.0677,.7251;-1.2742,-.6671,-.1211;1.2587,1.6732,.1952;.5153,2.1514,.5746;-.7608,-.9922,1.2612;1.3791,.1258,1.2738;.9457,-2.0639,-1.0194;.188,-2.5088,-.6317;-1.8881,1.9958,.0442;-2.1441,1.3149,.6727;1.3199,-.782,1.627; 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 294.7035782930 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 3.265e-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:-.2747,.2437,-1.3349;.7933,1.1439,-.5199;-.4169,.3801,-2.2725;-1.3524,1.4632,-.5867;.5602,-1.1602,-1.2259;1.4227,-1.3191,.8268;-1.5625,-1.0677,.7251;-1.2742,-.6671,-.1211;1.2587,1.6732,.1952;.5153,2.1514,.5746;-.7608,-.9922,1.2612;1.3791,.1258,1.2738;.9457,-2.0639,-1.0194;.188,-2.5088,-.6317;-1.8881,1.9958,.0442;-2.1441,1.3149,.6727;1.3199,-.782,1.627; -457.11893892 294.70357829 -751.82251721 -1228.18335368 476.36083647 -911.59272014 454.47378122 2.00582026 30.000059500207 30.000059500207 60.000119000413 -30.009211468580 -2.677425550137 -32.686637018717 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 -525.3268 -525.2508 -525.2183 -525.2141 -525.1588 -524.2131 -25.5732 -25.2803 -25.2020 -25.0786 -24.9516 -23.0147 -11.1516 -11.0127 -10.9683 -10.8923 -10.7529 -8.7545 -7.9909 -7.7679 -7.5436 -7.2949 -6.8225 -5.3582 -5.2041 -5.1780 -5.1012 -5.0420 -4.1399 -4.0506 7.1639 8.6464 8.9790 9.5758 10.2262 11.2919 12.2809 12.7651 13.2042 13.6276 14.3352 26.5146 27.2729 27.7009 28.0682 28.9382 29.2096 30.1091 30.5995 30.6274 30.7913 31.2521 31.4213 31.6117 32.1036 32.8385 33.0473 34.3661 35.5392 35.7262 36.7544 37.4391 38.0007 38.4959 38.8195 39.8959 40.8567 42.1091 43.1878 43.8502 50.9663 52.0208 52.4365 52.8220 53.0110 53.3899 53.6219 53.6432 53.7043 53.7876 53.9964 54.2776 54.3563 54.4795 54.5944 54.7368 54.9172 55.0383 55.7132 56.1576 57.7292 59.1375 59.6161 60.2259 62.0830 71.9535 72.3280 72.7394 73.1039 73.5630 76.1125 78.1415 78.4811 79.1739 80.4843 80.8238 690.7495 694.8612 696.6103 697.6904 698.4541 701.6102 -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 -0.934656 0.437581 0.358323 0.418380 0.432006 0.410624 -0.925718 0.419042 -0.903783 0.397297 0.404466 0.424443 -0.899967 0.388812 -0.911005 0.396960 -0.912806 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 8.9347 0.5624 0.6417 0.5816 0.5680 0.5894 8.9257 0.5810 8.9038 0.6027 0.5955 0.5756 8.9000 0.6112 8.9110 0.6030 8.9128 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 -0.9347 0.4376 0.3583 0.4184 0.4320 0.4106 -0.9257 0.4190 -0.9038 0.3973 0.4045 0.4244 -0.9000 0.3888 -0.9110 0.3970 -0.9128 1.6366 0.8430 0.8453 0.8631 0.8506 0.8522 1.5630 0.8614 1.6078 0.8399 0.8563 0.8478 1.5944 0.8393 1.5614 0.8414 1.5937 1.6366 0.8430 0.8453 0.8631 0.8506 0.8522 1.5630 0.8614 1.6078 0.8399 0.8563 0.8478 1.5944 0.8393 1.5614 0.8414 1.5937 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2115 0.8301 0.1711 0.2158 0.1489 0.6247 0.6803 0.6268 0.1134 0.7410 0.6936 0.7573 0.7979 0.1415 0.1021 0.7101 0.8136 0.8017 0 1 0 2 0 3 0 4 0 7 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 10 16 11 16 12 13 14 15 -0.006341596 -457.074667739612 -0.60585 0.28201 -0.32384 -0.05565 -0.03417 -0.08982 -0.99458 0.54345 -0.45113 0.56254 1.42987 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:-.2747,.2437,-1.3349;.7933,1.1439,-.5199;-.4169,.3801,-2.2725;-1.3524,1.4632,-.5867;.5602,-1.1602,-1.2259;1.4227,-1.3191,.8268;-1.5625,-1.0677,.7251;-1.2742,-.6671,-.1211;1.2587,1.6732,.1952;.5153,2.1514,.5746;-.7608,-.9922,1.2612;1.3791,.1258,1.2738;.9457,-2.0639,-1.0194;.188,-2.5088,-.6317;-1.8881,1.9958,.0442;-2.1441,1.3149,.6727;1.3199,-.782,1.627; 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 294.7035782930 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 3.265e-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:-.2747,.2437,-1.3349;.7933,1.1439,-.5199;-.4169,.3801,-2.2725;-1.3524,1.4632,-.5867;.5602,-1.1602,-1.2259;1.4227,-1.3191,.8268;-1.5625,-1.0677,.7251;-1.2742,-.6671,-.1211;1.2587,1.6732,.1952;.5153,2.1514,.5746;-.7608,-.9922,1.2612;1.3791,.1258,1.2738;.9457,-2.0639,-1.0194;.188,-2.5088,-.6317;-1.8881,1.9958,.0442;-2.1441,1.3149,.6727;1.3199,-.782,1.627; 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