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:-.8524,.2749,1.044;-.9627,.6628,-.7714;-1.418,.483,1.793;.1828,1.5151,.9247;.2498,-.8677,1.2073;1.793,-.621,-.231;-1.9576,-1.8545,-.315;-1.6808,-1.1231,.2843;-.7159,.6955,-1.7165;.2163,.4234,-1.6857;-1.7438,-1.4697,-1.1706;1.9153,.8857,-.3175;.878,-1.6402,1.047;.3155,-2.2211,.5257;.8141,2.2602,.6802;.441,2.5634,-.1515;2.0774,.0859,-.8444; 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 295.1816694124 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 3.198e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 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:-.8524,.2749,1.044;-.9627,.6628,-.7714;-1.418,.483,1.793;.1828,1.5151,.9247;.2498,-.8677,1.2073;1.793,-.621,-.231;-1.9576,-1.8545,-.315;-1.6808,-1.1231,.2843;-.7159,.6955,-1.7165;.2163,.4234,-1.6857;-1.7438,-1.4697,-1.1706;1.9153,.8857,-.3175;.878,-1.6402,1.047;.3155,-2.2211,.5257;.8141,2.2602,.6802;.441,2.5634,-.1515;2.0774,.0859,-.8444; -457.11920859 295.18166941 -752.30087801 -1229.18166488 476.88078687 -911.57040986 454.45120127 2.00587083 30.000039650841 30.000039650841 60.000079301682 -30.006418322289 -2.677696834247 -32.684115156536 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 -525.3208 -525.2348 -525.2233 -525.1595 -525.1499 -524.2319 -25.5512 -25.2653 -25.1533 -25.0585 -24.8949 -23.0061 -11.1401 -10.9967 -10.9281 -10.8478 -10.7276 -8.7402 -7.9704 -7.7540 -7.5342 -7.2945 -6.8101 -5.3436 -5.1810 -5.1582 -5.0899 -4.9883 -4.1439 -4.0477 7.1745 8.6236 8.9742 9.6063 10.2702 11.3478 12.2409 12.8405 13.1196 13.6985 14.4470 26.5232 27.2755 27.7332 28.1059 28.8913 29.2317 30.0719 30.5978 30.6220 30.7991 31.2237 31.3921 31.6172 32.1543 32.9889 33.0865 34.4631 35.5987 35.8416 36.5643 37.5855 37.9970 38.5075 38.7377 39.8473 40.9040 42.0727 43.2445 43.7289 50.9405 52.0546 52.4628 52.8498 53.0444 53.4041 53.6188 53.6402 53.7271 53.8266 54.0335 54.2992 54.3268 54.4984 54.6040 54.7478 54.9626 55.0940 55.8152 56.1593 57.7940 59.1710 59.6840 60.1786 61.9956 71.7866 72.4419 72.7382 73.2135 73.7223 76.0033 78.1069 78.4288 78.9825 80.7718 81.0979 690.7463 694.8277 696.7705 697.7522 698.5990 701.7509 -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 -0.934128 0.417909 0.357795 0.433050 0.437227 0.425474 -0.910479 0.418556 -0.926112 0.407282 0.397148 0.411386 -0.905686 0.396378 -0.899689 0.387713 -0.913822 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 8.9341 0.5821 0.6422 0.5670 0.5628 0.5745 8.9105 0.5814 8.9261 0.5927 0.6029 0.5886 8.9057 0.6036 8.8997 0.6123 8.9138 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 -0.9341 0.4179 0.3578 0.4330 0.4372 0.4255 -0.9105 0.4186 -0.9261 0.4073 0.3971 0.4114 -0.9057 0.3964 -0.8997 0.3877 -0.9138 1.6350 0.8599 0.8457 0.8490 0.8426 0.8473 1.5625 0.8628 1.5625 0.8561 0.8412 0.8519 1.6056 0.8409 1.5942 0.8383 1.5972 1.6350 0.8599 0.8457 0.8490 0.8426 0.8473 1.5625 0.8628 1.5625 0.8561 0.8412 0.8519 1.6056 0.8409 1.5942 0.8383 1.5972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1359 0.8306 0.2203 0.2181 0.1703 0.7050 0.6207 0.6175 0.1451 0.7059 0.6804 0.8015 0.7493 0.1102 0.1165 0.7379 0.7978 0.8162 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 9 16 11 14 11 16 12 13 14 15 -0.006356010 -457.074565149270 -0.95627 0.49048 -0.46579 0.46861 -0.17646 0.29215 0.50366 -0.32305 0.18061 0.57873 1.47103 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:-.8528,.2784,1.0435;-.9692,.6559,-.7736;-1.4199,.4888,1.7871;.2008,1.5033,.9269;.2423,-.8741,1.2154;1.7751,-.6256,-.2539;-1.9647,-1.8476,-.3167;-1.6836,-1.121,.2852;-.7133,.7047,-1.7151;.2133,.4217,-1.6798;-1.7313,-1.4685,-1.1691;1.903,.882,-.3175;.8824,-1.6347,1.0498;.3265,-2.2227,.5294;.8074,2.2694,.6832;.4328,2.5552,-.1538;2.1034,.0874,-.8385; 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 294.8197361512 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 3.201e-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 0.010 sec Total time needed 0.015 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.8528,.2784,1.0435;-.9692,.6559,-.7736;-1.4199,.4888,1.7871;.2008,1.5033,.9269;.2423,-.8741,1.2154;1.7751,-.6256,-.2539;-1.9647,-1.8476,-.3167;-1.6836,-1.121,.2852;-.7133,.7047,-1.7151;.2133,.4217,-1.6798;-1.7313,-1.4685,-1.1691;1.903,.882,-.3175;.8824,-1.6347,1.0498;.3265,-2.2227,.5294;.8074,2.2694,.6832;.4328,2.5552,-.1538;2.1034,.0874,-.8385; -457.11881277 294.81973615 -751.93854892 -1228.38517484 476.44662592 -911.58268738 454.46387461 2.00584191 30.000055011026 30.000055011026 60.000110022052 -30.007455922919 -2.677494640201 -32.684950563119 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 -525.3119 -525.2638 -525.2608 -525.2269 -525.2102 -524.2375 -25.5799 -25.2974 -25.1922 -25.1124 -24.9426 -23.0421 -11.1519 -11.0395 -10.9486 -10.9112 -10.7619 -8.7795 -8.0007 -7.7833 -7.5470 -7.3216 -6.8545 -5.3396 -5.2218 -5.1827 -5.1467 -5.0513 -4.1687 -4.0644 7.1275 8.6063 8.9646 9.5546 10.2153 11.3203 12.2099 12.8186 13.0820 13.6622 14.4277 26.4824 27.2549 27.6837 28.0547 28.9363 29.2256 30.0630 30.5504 30.6133 30.7913 31.2532 31.3814 31.5787 32.1106 32.8394 33.0873 34.4095 35.5368 35.7872 36.5653 37.4979 37.8886 38.4516 38.8150 39.7610 40.8438 42.0991 43.3591 44.0387 50.9269 52.0299 52.4096 52.8314 53.0087 53.3618 53.5921 53.6379 53.7079 53.7903 53.9603 54.2589 54.3828 54.4550 54.5680 54.6979 54.9482 55.0207 55.7713 56.1420 57.7184 59.0913 59.6592 60.2054 61.9835 71.7855 72.3759 72.6325 73.1866 73.7097 76.0547 78.1230 78.3903 78.9629 80.6962 81.0909 690.7174 694.8524 696.6398 697.7824 698.5695 701.6517 -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 -0.935287 0.418456 0.359227 0.433185 0.436925 0.424270 -0.909976 0.417997 -0.923454 0.404813 0.396549 0.410535 -0.903316 0.395468 -0.900018 0.388170 -0.913545 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 8.9353 0.5815 0.6408 0.5668 0.5631 0.5757 8.9100 0.5820 8.9235 0.5952 0.6035 0.5895 8.9033 0.6045 8.9000 0.6118 8.9135 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 -0.9353 0.4185 0.3592 0.4332 0.4369 0.4243 -0.9100 0.4180 -0.9235 0.4048 0.3965 0.4105 -0.9033 0.3955 -0.9000 0.3882 -0.9135 1.6350 0.8598 0.8447 0.8489 0.8429 0.8484 1.5620 0.8636 1.5647 0.8579 0.8415 0.8533 1.6077 0.8407 1.5944 0.8386 1.5954 1.6350 0.8598 0.8447 0.8489 0.8429 0.8484 1.5620 0.8636 1.5647 0.8579 0.8415 0.8533 1.6077 0.8407 1.5944 0.8386 1.5954 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.1373 0.8298 0.2192 0.2181 0.1706 0.7036 0.6212 0.6180 0.1451 0.7067 0.6807 0.8020 0.7523 0.1086 0.1174 0.7378 0.7994 0.8152 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 9 16 11 14 11 16 12 13 14 15 -0.006355500 -457.074511620833 -1.00089 0.48976 -0.51113 0.38328 -0.15980 0.22348 0.47759 -0.31182 0.16577 0.58196 1.47921 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:-.8516,.2752,1.0443;-.967,.6616,-.7705;-1.4206,.4868,1.7852;.1878,1.5121,.9286;.2476,-.8743,1.2148;1.7886,-.6246,-.2422;-1.9611,-1.8481,-.3181;-1.6887,-1.1183,.2835;-.7184,.6976,-1.7142;.2119,.4301,-1.6812;-1.7321,-1.467,-1.1703;1.913,.8815,-.3202;.8831,-1.6384,1.0503;.3244,-2.2243,.5307;.8113,2.2609,.6779;.4335,2.5577,-.1534;2.0901,.084,-.8429; 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 295.0810321128 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 3.206e-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:-.8516,.2752,1.0443;-.967,.6616,-.7705;-1.4206,.4868,1.7852;.1878,1.5121,.9286;.2476,-.8743,1.2148;1.7886,-.6246,-.2422;-1.9611,-1.8481,-.3181;-1.6887,-1.1183,.2835;-.7184,.6976,-1.7142;.2119,.4301,-1.6812;-1.7321,-1.467,-1.1703;1.913,.8815,-.3202;.8831,-1.6384,1.0503;.3244,-2.2243,.5307;.8113,2.2609,.6779;.4335,2.5577,-.1534;2.0901,.084,-.8429; -457.11905545 295.08103211 -752.20008756 -1228.94995756 476.74987000 -911.59460845 454.47555301 2.00581660 30.000041149562 30.000041149562 60.000082299125 -30.009573615112 -2.677762639252 -32.687336254364 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 -525.3114 -525.2257 -525.2227 -525.1847 -525.1707 -524.2219 -25.5667 -25.2763 -25.1729 -25.0949 -24.9219 -23.0303 -11.1505 -11.0157 -10.9482 -10.8837 -10.7453 -8.7542 -7.9793 -7.7623 -7.5335 -7.3047 -6.8266 -5.3402 -5.1887 -5.1677 -5.1167 -5.0106 -4.1489 -4.0513 7.1684 8.6239 8.9883 9.6019 10.2573 11.3578 12.2397 12.8485 13.1183 13.6903 14.4350 26.5172 27.2733 27.7254 28.0916 28.9117 29.2155 30.0839 30.5880 30.6163 30.8108 31.2548 31.4010 31.6181 32.1467 32.9273 33.1005 34.4395 35.5792 35.8111 36.5857 37.5485 37.9611 38.4961 38.7744 39.8183 40.8767 42.1042 43.2948 43.8892 50.9512 52.0468 52.4475 52.8482 53.0273 53.3769 53.6078 53.6347 53.7124 53.8118 53.9958 54.2812 54.3639 54.4837 54.5942 54.7332 54.9645 55.0748 55.8019 56.1537 57.7665 59.1412 59.6985 60.1880 61.9785 71.8412 72.4478 72.7022 73.2121 73.6976 76.1446 78.1757 78.5012 79.0102 80.7132 81.1015 690.7534 694.8481 696.7364 697.7825 698.5558 701.6993 -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 -0.935288 0.418109 0.358554 0.433013 0.437314 0.425188 -0.910686 0.418236 -0.924932 0.406411 0.397197 0.411393 -0.904445 0.395991 -0.899786 0.387717 -0.913984 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 8.9353 0.5819 0.6414 0.5670 0.5627 0.5748 8.9107 0.5818 8.9249 0.5936 0.6028 0.5886 8.9044 0.6040 8.8998 0.6123 8.9140 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 -0.9353 0.4181 0.3586 0.4330 0.4373 0.4252 -0.9107 0.4182 -0.9249 0.4064 0.3972 0.4114 -0.9044 0.3960 -0.8998 0.3877 -0.9140 1.6343 0.8601 0.8450 0.8492 0.8427 0.8477 1.5618 0.8632 1.5638 0.8568 0.8413 0.8521 1.6066 0.8406 1.5941 0.8386 1.5959 1.6343 0.8601 0.8450 0.8492 0.8427 0.8477 1.5618 0.8632 1.5638 0.8568 0.8413 0.8521 1.6066 0.8406 1.5941 0.8386 1.5959 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1372 0.8301 0.2201 0.2173 0.1702 0.7040 0.6211 0.6187 0.1446 0.7068 0.6813 0.8012 0.7510 0.1089 0.1164 0.7381 0.7989 0.8159 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 9 16 11 14 11 16 12 13 14 15 -0.006353493 -457.074636441426 -0.97973 0.49414 -0.48558 0.44608 -0.17310 0.27298 0.49821 -0.31908 0.17913 0.58515 1.48733 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:-.8546,.2749,1.0452;-.9685,.6578,-.7681;-1.4247,.4884,1.7853;.1924,1.5067,.9259;.2585,-.8673,1.2089;1.7975,-.6234,-.2334;-1.9683,-1.8453,-.3225;-1.6807,-1.1261,.2847;-.7188,.7108,-1.7111;.206,.4229,-1.6847;-1.7283,-1.4632,-1.1717;1.9197,.8823,-.3208;.8813,-1.6435,1.0552;.3192,-2.2228,.5323;.8084,2.2628,.6775;.4304,2.5549,-.1554;2.0825,.0826,-.8448; 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 294.9551327843 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 3.195e-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 0.011 sec Total time needed 0.015 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.8546,.2749,1.0452;-.9685,.6578,-.7681;-1.4247,.4884,1.7853;.1924,1.5067,.9259;.2585,-.8673,1.2089;1.7975,-.6234,-.2334;-1.9683,-1.8453,-.3225;-1.6807,-1.1261,.2847;-.7188,.7108,-1.7111;.206,.4229,-1.6847;-1.7283,-1.4632,-1.1717;1.9197,.8823,-.3208;.8813,-1.6435,1.0552;.3192,-2.2228,.5323;.8084,2.2628,.6775;.4304,2.5549,-.1554;2.0825,.0826,-.8448; -457.11896249 294.95513278 -752.07409527 -1228.68577094 476.61167566 -911.58827054 454.46930805 2.00583022 30.000043898194 30.000043898194 60.000087796389 -30.008834841814 -2.677621106532 -32.686455948346 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 -525.2932 -525.2679 -525.2279 -525.1980 -525.1757 -524.2172 -25.5754 -25.2797 -25.1832 -25.0865 -24.9456 -23.0170 -11.1553 -11.0174 -10.9704 -10.8896 -10.7496 -8.7624 -7.9748 -7.7668 -7.5579 -7.2964 -6.8295 -5.3546 -5.1964 -5.1860 -5.1097 -5.0283 -4.1430 -4.0413 7.1604 8.6318 8.9857 9.5731 10.2460 11.3310 12.2537 12.7932 13.1289 13.6625 14.4523 26.5055 27.2735 27.7054 28.0918 28.9171 29.2367 30.0644 30.6002 30.6290 30.8091 31.2494 31.4091 31.6068 32.1102 32.9254 33.0950 34.3813 35.5448 35.7822 36.5867 37.5772 37.9805 38.5154 38.8101 39.8723 40.8805 42.1131 43.2130 43.7451 50.9474 52.0527 52.4276 52.8168 53.0307 53.3923 53.6080 53.6466 53.7033 53.7971 53.9994 54.2620 54.3203 54.4692 54.5831 54.7428 54.9191 55.0567 55.7753 56.1752 57.7633 59.1402 59.6503 60.2301 62.0472 71.7930 72.3875 72.7392 73.1792 73.7062 76.0884 78.1109 78.4224 79.0381 80.7733 81.0814 690.7466 694.8395 696.6930 697.7061 698.6004 701.6779 -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 -0.935701 0.418356 0.358967 0.432990 0.437342 0.424824 -0.910305 0.418308 -0.925012 0.406717 0.396495 0.411461 -0.904622 0.395907 -0.900948 0.388304 -0.913082 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 8.9357 0.5816 0.6410 0.5670 0.5627 0.5752 8.9103 0.5817 8.9250 0.5933 0.6035 0.5885 8.9046 0.6041 8.9009 0.6117 8.9131 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 -0.9357 0.4184 0.3590 0.4330 0.4373 0.4248 -0.9103 0.4183 -0.9250 0.4067 0.3965 0.4115 -0.9046 0.3959 -0.9009 0.3883 -0.9131 1.6340 0.8601 0.8449 0.8492 0.8430 0.8477 1.5618 0.8634 1.5642 0.8560 0.8418 0.8520 1.6061 0.8409 1.5931 0.8387 1.5965 1.6340 0.8601 0.8449 0.8492 0.8430 0.8477 1.5618 0.8634 1.5642 0.8560 0.8418 0.8520 1.6061 0.8409 1.5931 0.8387 1.5965 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1381 0.8298 0.2193 0.2166 0.1706 0.7029 0.6217 0.6190 0.1435 0.7079 0.6806 0.8017 0.7516 0.1077 0.1158 0.7386 0.7989 0.8150 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 9 16 11 14 11 16 12 13 14 15 -0.006352762 -457.074585754309 -0.92521 0.48573 -0.43948 0.41971 -0.16827 0.25143 0.49342 -0.32057 0.17285 0.53501 1.35988 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:-.8535,.2747,1.0455;-.9677,.6614,-.7666;-1.4253,.4892,1.784;.191,1.5085,.9263;.2545,-.872,1.2136;1.7948,-.6245,-.2377;-1.9616,-1.8472,-.3225;-1.6841,-1.1229,.2831;-.7207,.7066,-1.7107;.2064,.4273,-1.6839;-1.7317,-1.4619,-1.1726;1.917,.8816,-.3223;.8826,-1.6426,1.0552;.322,-2.2252,.5343;.8087,2.2627,.677;.431,2.5545,-.1561;2.0884,.0823,-.8441; 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 294.9448235070 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 3.202e-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:-.8535,.2747,1.0455;-.9677,.6614,-.7666;-1.4253,.4892,1.784;.191,1.5085,.9263;.2545,-.872,1.2136;1.7948,-.6245,-.2377;-1.9616,-1.8472,-.3225;-1.6841,-1.1229,.2831;-.7207,.7066,-1.7107;.2064,.4273,-1.6839;-1.7317,-1.4619,-1.1726;1.917,.8816,-.3223;.8826,-1.6426,1.0552;.322,-2.2252,.5343;.8087,2.2627,.677;.431,2.5545,-.1561;2.0884,.0823,-.8441; -457.11899214 294.94482351 -752.06381565 -1228.66891529 476.60509964 -911.59107679 454.47208464 2.00582414 30.000043507924 30.000043507924 60.000087015848 -30.009117014487 -2.677618139621 -32.686735154108 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 -525.3025 -525.2450 -525.2296 -525.1921 -525.1854 -524.2136 -25.5710 -25.2795 -25.1810 -25.0940 -24.9379 -23.0171 -11.1528 -11.0178 -10.9611 -10.8927 -10.7501 -8.7555 -7.9768 -7.7636 -7.5469 -7.3029 -6.8280 -5.3472 -5.1953 -5.1786 -5.1194 -5.0224 -4.1423 -4.0426 7.1629 8.6311 8.9864 9.5846 10.2450 11.3348 12.2483 12.8093 13.1218 13.6713 14.4432 26.5152 27.2763 27.7167 28.0912 28.9183 29.2287 30.0768 30.5979 30.6237 30.8057 31.2515 31.4071 31.6060 32.1226 32.9149 33.0876 34.4004 35.5496 35.7828 36.5937 37.5433 37.9749 38.5001 38.7977 39.8504 40.8757 42.1023 43.2476 43.8219 50.9453 52.0433 52.4347 52.8308 53.0280 53.3827 53.6080 53.6419 53.7051 53.8032 54.0001 54.2740 54.3427 54.4776 54.5870 54.7311 54.9346 55.0620 55.7829 56.1679 57.7651 59.1433 59.6658 60.2134 62.0242 71.8160 72.4000 72.7071 73.1895 73.7036 76.1034 78.1324 78.4512 79.0220 80.7358 81.0868 690.7489 694.8354 696.6952 697.7284 698.5749 701.6762 -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 -0.935337 0.418318 0.358601 0.432960 0.437380 0.424900 -0.910706 0.418287 -0.924894 0.406457 0.396984 0.411216 -0.904611 0.396163 -0.900485 0.387977 -0.913209 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 8.9353 0.5817 0.6414 0.5670 0.5626 0.5751 8.9107 0.5817 8.9249 0.5935 0.6030 0.5888 8.9046 0.6038 8.9005 0.6120 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 -0.9353 0.4183 0.3586 0.4330 0.4374 0.4249 -0.9107 0.4183 -0.9249 0.4065 0.3970 0.4112 -0.9046 0.3962 -0.9005 0.3880 -0.9132 1.6343 0.8602 0.8451 0.8493 0.8429 0.8477 1.5616 0.8633 1.5641 0.8563 0.8415 0.8522 1.6063 0.8406 1.5934 0.8388 1.5961 1.6343 0.8602 0.8451 0.8493 0.8429 0.8477 1.5616 0.8633 1.5641 0.8563 0.8415 0.8522 1.6063 0.8406 1.5934 0.8388 1.5961 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1385 0.8300 0.2196 0.2163 0.1705 0.7027 0.6215 0.6195 0.1435 0.7079 0.6810 0.8013 0.7519 0.1076 0.1159 0.7386 0.7988 0.8153 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 9 16 11 14 11 16 12 13 14 15 -0.006350463 -457.074642557335 -0.95710 0.49161 -0.46548 0.43339 -0.17239 0.26100 0.49123 -0.31980 0.17143 0.56052 1.42472 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:-.851,.2747,1.0443;-.9695,.6627,-.7631;-1.4269,.4924,1.7784;.1838,1.5163,.9282;.2473,-.8819,1.224;1.7922,-.6274,-.245;-1.963,-1.8454,-.3244;-1.6812,-1.1237,.2825;-.7235,.7103,-1.7075;.2034,.4309,-1.6824;-1.7276,-1.4611,-1.1738;1.9164,.879,-.3229;.8854,-1.6417,1.0569;.3288,-2.2291,.5368;.8116,2.2595,.6729;.4313,2.5558,-.1575;2.0944,.0814,-.8449; 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 294.9006025063 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 3.223e-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 0.011 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:-.851,.2747,1.0443;-.9695,.6627,-.7631;-1.4269,.4924,1.7784;.1838,1.5163,.9282;.2473,-.8819,1.224;1.7922,-.6274,-.245;-1.963,-1.8454,-.3244;-1.6812,-1.1237,.2825;-.7235,.7103,-1.7075;.2034,.4309,-1.6824;-1.7276,-1.4611,-1.1738;1.9164,.879,-.3229;.8854,-1.6417,1.0569;.3288,-2.2291,.5368;.8116,2.2595,.6729;.4313,2.5558,-.1575;2.0944,.0814,-.8449; -457.11891421 294.90060251 -752.01951672 -1228.58749522 476.56797850 -911.59318965 454.47427544 2.00581912 30.000041736549 30.000041736549 60.000083473098 -30.009296700750 -2.677590273352 -32.686886974101 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 -525.2972 -525.2276 -525.2230 -525.1942 -525.1861 -524.2217 -25.5636 -25.2755 -25.1810 -25.0890 -24.9335 -23.0253 -11.1417 -11.0151 -10.9462 -10.8925 -10.7492 -8.7515 -7.9805 -7.7648 -7.5335 -7.2982 -6.8305 -5.3376 -5.1943 -5.1726 -5.1133 -5.0180 -4.1438 -4.0545 7.1638 8.6295 8.9824 9.5829 10.2374 11.3522 12.2411 12.8206 13.1272 13.6901 14.3973 26.5213 27.2790 27.7197 28.0846 28.9095 29.2012 30.0810 30.5865 30.6247 30.8108 31.2634 31.4021 31.6025 32.1358 32.9023 33.0964 34.4006 35.5476 35.7796 36.6332 37.5181 37.9581 38.4885 38.7840 39.7940 40.8678 42.1183 43.2499 43.8914 50.9549 52.0359 52.4508 52.8486 53.0185 53.3852 53.6069 53.6470 53.7108 53.8031 53.9787 54.2657 54.3655 54.4821 54.5838 54.7506 54.9671 55.0674 55.7856 56.1470 57.7495 59.1309 59.6955 60.1968 62.0182 71.8257 72.4162 72.6983 73.1998 73.6696 76.1319 78.1642 78.4675 79.0352 80.5934 81.0895 690.7471 694.8573 696.7000 697.7519 698.4928 701.6683 -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 -0.935061 0.418416 0.358294 0.432812 0.437359 0.424759 -0.910815 0.418013 -0.924656 0.405936 0.396919 0.411875 -0.903505 0.395728 -0.899961 0.387891 -0.914004 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 8.9351 0.5816 0.6417 0.5672 0.5626 0.5752 8.9108 0.5820 8.9247 0.5941 0.6031 0.5881 8.9035 0.6043 8.9000 0.6121 8.9140 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 -0.9351 0.4184 0.3583 0.4328 0.4374 0.4248 -0.9108 0.4180 -0.9247 0.4059 0.3969 0.4119 -0.9035 0.3957 -0.9000 0.3879 -0.9140 1.6348 0.8603 0.8451 0.8493 0.8429 0.8477 1.5611 0.8636 1.5643 0.8566 0.8416 0.8518 1.6070 0.8404 1.5941 0.8388 1.5951 1.6348 0.8603 0.8451 0.8493 0.8429 0.8477 1.5611 0.8636 1.5643 0.8566 0.8416 0.8518 1.6070 0.8404 1.5941 0.8388 1.5951 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1395 0.8303 0.2198 0.2158 0.1701 0.7018 0.6219 0.6205 0.1427 0.7087 0.6813 0.8013 0.7527 0.1070 0.1161 0.7380 0.7997 0.8153 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 9 16 11 14 11 16 12 13 14 15 -0.006345969 -457.074621842023 -0.98080 0.49826 -0.48254 0.42786 -0.17036 0.25750 0.49876 -0.31727 0.18149 0.57627 1.46476 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:-.8515,.2744,1.0439;-.9691,.6652,-.7608;-1.4285,.493,1.7769;.189,1.5123,.9274;.251,-.8803,1.2232;1.7936,-.6275,-.2431;-1.9572,-1.8475,-.3249;-1.6843,-1.1213,.2806;-.7262,.7082,-1.7065;.2026,.4355,-1.6824;-1.7303,-1.4603,-1.1751;1.9158,.8787,-.324;.885,-1.6438,1.0597;.3279,-2.2289,.5377;.81,2.2618,.6733;.43,2.5528,-.1591;2.0944,.0802,-.8445; 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 294.8888473103 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 3.219e-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 0.013 sec Total time needed 0.018 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:-.8515,.2744,1.0439;-.9691,.6652,-.7608;-1.4285,.493,1.7769;.189,1.5123,.9274;.251,-.8803,1.2232;1.7936,-.6275,-.2431;-1.9572,-1.8475,-.3249;-1.6843,-1.1213,.2806;-.7262,.7082,-1.7065;.2026,.4355,-1.6824;-1.7303,-1.4603,-1.1751;1.9158,.8787,-.324;.885,-1.6438,1.0597;.3279,-2.2289,.5377;.81,2.2618,.6733;.43,2.5528,-.1591;2.0944,.0802,-.8445; -457.11895150 294.88884731 -752.00779881 -1228.55983188 476.55203307 -911.59242855 454.47347705 2.00582097 30.000040856088 30.000040856088 60.000081712176 -30.009226492119 -2.677568102000 -32.686794594119 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 -525.3067 -525.2366 -525.2188 -525.1899 -525.1859 -524.2183 -25.5672 -25.2749 -25.1823 -25.0933 -24.9370 -23.0220 -11.1473 -11.0144 -10.9543 -10.8939 -10.7487 -8.7508 -7.9799 -7.7632 -7.5392 -7.3016 -6.8284 -5.3418 -5.1917 -5.1730 -5.1197 -5.0235 -4.1439 -4.0488 7.1636 8.6319 8.9845 9.5881 10.2378 11.3397 12.2447 12.8060 13.1291 13.6740 14.4099 26.5232 27.2744 27.7235 28.0853 28.9146 29.2073 30.0910 30.5905 30.6235 30.8062 31.2599 31.4064 31.6047 32.1299 32.8919 33.0854 34.3965 35.5416 35.7682 36.6377 37.5061 37.9722 38.4896 38.7913 39.8193 40.8607 42.1066 43.2494 43.9033 50.9495 52.0337 52.4450 52.8383 53.0225 53.3777 53.6083 53.6409 53.7058 53.8058 53.9919 54.2735 54.3655 54.4835 54.5929 54.7360 54.9536 55.0632 55.7767 56.1560 57.7518 59.1405 59.6774 60.1995 62.0165 71.8429 72.3925 72.6849 73.1849 73.6662 76.1250 78.1400 78.4703 79.0315 80.6298 81.0696 690.7483 694.8443 696.6918 697.7316 698.5143 701.6574 -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 -0.935115 0.418358 0.358316 0.432814 0.437394 0.424722 -0.910812 0.418119 -0.924619 0.405847 0.397112 0.411414 -0.903946 0.396189 -0.900061 0.387800 -0.913533 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 8.9351 0.5816 0.6417 0.5672 0.5626 0.5753 8.9108 0.5819 8.9246 0.5942 0.6029 0.5886 8.9039 0.6038 8.9001 0.6122 8.9135 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 -0.9351 0.4184 0.3583 0.4328 0.4374 0.4247 -0.9108 0.4181 -0.9246 0.4058 0.3971 0.4114 -0.9039 0.3962 -0.9001 0.3878 -0.9135 1.6348 0.8605 0.8451 0.8494 0.8429 0.8478 1.5614 0.8633 1.5643 0.8565 0.8415 0.8521 1.6069 0.8403 1.5939 0.8390 1.5952 1.6348 0.8605 0.8451 0.8494 0.8429 0.8478 1.5614 0.8633 1.5643 0.8565 0.8415 0.8521 1.6069 0.8403 1.5939 0.8390 1.5952 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1403 0.8303 0.2197 0.2151 0.1701 0.7012 0.6218 0.6211 0.1427 0.7088 0.6814 0.8012 0.7530 0.1066 0.1159 0.7384 0.7991 0.8153 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 9 16 11 14 11 16 12 13 14 15 -0.006346379 -457.074650779519 -0.98224 0.49778 -0.48447 0.44105 -0.17539 0.26566 0.48940 -0.31638 0.17302 0.57898 1.47166 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:-.8532,.2744,1.044;-.9698,.6627,-.7599;-1.4302,.4928,1.7773;.1911,1.5101,.9253;.2557,-.8762,1.2188;1.7959,-.6261,-.239;-1.9553,-1.8491,-.3255;-1.6828,-1.1232,.2805;-.7255,.7158,-1.705;.1998,.4308,-1.6837;-1.7315,-1.4599,-1.1754;1.9168,.8799,-.3242;.8839,-1.6455,1.0601;.3237,-2.2287,.5394;.8104,2.2616,.6733;.4306,2.5528,-.1592;2.0922,.0802,-.8441; 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 294.8867228409 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 3.212e-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 0.013 sec Total time needed 0.018 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:-.8532,.2744,1.044;-.9698,.6627,-.7599;-1.4302,.4928,1.7773;.1911,1.5101,.9253;.2557,-.8762,1.2188;1.7959,-.6261,-.239;-1.9553,-1.8491,-.3255;-1.6828,-1.1232,.2805;-.7255,.7158,-1.705;.1998,.4308,-1.6837;-1.7315,-1.4599,-1.1754;1.9168,.8799,-.3242;.8839,-1.6455,1.0601;.3237,-2.2287,.5394;.8104,2.2616,.6733;.4306,2.5528,-.1592;2.0922,.0802,-.8441; -457.11897182 294.88672284 -752.00569466 -1228.55286581 476.54717114 -911.59127847 454.47230664 2.00582360 30.000042407594 30.000042407594 60.000084815189 -30.009110213326 -2.677558539242 -32.686668752569 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 -525.2994 -525.2393 -525.2317 -525.1912 -525.1874 -524.2158 -25.5685 -25.2829 -25.1822 -25.0898 -24.9406 -23.0180 -11.1486 -11.0184 -10.9568 -10.8926 -10.7504 -8.7533 -7.9749 -7.7651 -7.5476 -7.3013 -6.8274 -5.3447 -5.1998 -5.1767 -5.1165 -5.0233 -4.1435 -4.0446 7.1636 8.6403 8.9839 9.5765 10.2384 11.3340 12.2475 12.8028 13.1348 13.6609 14.4249 26.5219 27.2768 27.7165 28.0827 28.9247 29.2246 30.0784 30.5999 30.6282 30.7999 31.2583 31.4065 31.6061 32.1186 32.9009 33.0891 34.3875 35.5367 35.7691 36.6360 37.5219 37.9923 38.4921 38.8043 39.8451 40.8608 42.0927 43.2258 43.8617 50.9497 52.0350 52.4386 52.8331 53.0226 53.3830 53.6095 53.6461 53.7069 53.8033 53.9995 54.2683 54.3553 54.4783 54.5830 54.7349 54.9386 55.0562 55.7691 56.1609 57.7588 59.1258 59.6682 60.2285 62.0376 71.8328 72.3952 72.7007 73.1811 73.6852 76.1084 78.1296 78.4464 79.0334 80.6691 81.0638 690.7500 694.8431 696.6591 697.7165 698.5596 701.6619 -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 -0.935224 0.418409 0.358471 0.432873 0.437381 0.424580 -0.910398 0.418209 -0.924821 0.405941 0.396872 0.411381 -0.904308 0.396359 -0.900420 0.388146 -0.913451 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 8.9352 0.5816 0.6415 0.5671 0.5626 0.5754 8.9104 0.5818 8.9248 0.5941 0.6031 0.5886 8.9043 0.6036 8.9004 0.6119 8.9135 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 -0.9352 0.4184 0.3585 0.4329 0.4374 0.4246 -0.9104 0.4182 -0.9248 0.4059 0.3969 0.4114 -0.9043 0.3964 -0.9004 0.3881 -0.9135 1.6347 0.8606 0.8451 0.8494 0.8430 0.8479 1.5619 0.8633 1.5641 0.8563 0.8415 0.8522 1.6065 0.8404 1.5938 0.8389 1.5952 1.6347 0.8606 0.8451 0.8494 0.8430 0.8479 1.5619 0.8633 1.5641 0.8563 0.8415 0.8522 1.6065 0.8404 1.5938 0.8389 1.5952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1407 0.8301 0.2192 0.2148 0.1705 0.7008 0.6221 0.6212 0.1425 0.7090 0.6810 0.8016 0.7533 0.1062 0.1161 0.7384 0.7987 0.8149 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 9 16 11 14 11 16 12 13 14 15 -0.006347552 -457.074652465827 -0.97754 0.49566 -0.48188 0.43081 -0.17415 0.25666 0.48550 -0.31597 0.16953 0.57168 1.45310 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:-.8532,.2744,1.044;-.9698,.6627,-.7599;-1.4302,.4928,1.7773;.1911,1.5101,.9253;.2557,-.8762,1.2188;1.7959,-.6261,-.239;-1.9553,-1.8491,-.3255;-1.6828,-1.1232,.2805;-.7255,.7158,-1.705;.1998,.4308,-1.6837;-1.7315,-1.4599,-1.1754;1.9168,.8799,-.3242;.8839,-1.6455,1.0601;.3237,-2.2287,.5394;.8104,2.2616,.6733;.4306,2.5528,-.1592;2.0922,.0802,-.8441; 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 294.8867228409 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 3.212e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.8532,.2744,1.044;-.9698,.6627,-.7599;-1.4302,.4928,1.7773;.1911,1.5101,.9253;.2557,-.8762,1.2188;1.7959,-.6261,-.239;-1.9553,-1.8491,-.3255;-1.6828,-1.1232,.2805;-.7255,.7158,-1.705;.1998,.4308,-1.6837;-1.7315,-1.4599,-1.1754;1.9168,.8799,-.3242;.8839,-1.6455,1.0601;.3237,-2.2287,.5394;.8104,2.2616,.6733;.4306,2.5528,-.1592;2.0922,.0802,-.8441; 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