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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1149,1.1988,-1.5476;1.5879,1.1292,-.6996;.7528,.3139,-1.7137;1.122,2.0486,1.2803;-.1784,-.7656,1.9184;-.926,-.4455,1.3302;-1.9807,.0355,.2244;-1.7477,.9704,.0268;-.5305,-.8374,2.8071;-1.7027,-.4519,-.5646;1.7032,1.286,1.2196;1.1707,.5513,1.562;-.2652,-1.3235,-1.7235;.1315,-1.9339,-1.0596;-.3068,-1.8015,-2.5524;.6751,-2.7957,.3143;.1599,-3.5755,.5264;.4677,-2.1431,1.0149;-.9118,2.4441,-.3838;-1.3278,3.127,-.9108;-.1701,2.0746,-.9275; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6628011402 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 3.096e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1149,1.1988,-1.5476;1.5879,1.1292,-.6996;.7528,.3139,-1.7137;1.122,2.0486,1.2803;-.1784,-.7656,1.9184;-.926,-.4455,1.3302;-1.9807,.0355,.2244;-1.7477,.9704,.0268;-.5305,-.8374,2.8071;-1.7027,-.4519,-.5646;1.7032,1.286,1.2196;1.1707,.5513,1.562;-.2652,-1.3235,-1.7235;.1315,-1.9339,-1.0596;-.3068,-1.8015,-2.5524;.6751,-2.7957,.3143;.1599,-3.5755,.5264;.4677,-2.1431,1.0149;-.9118,2.4441,-.3838;-1.3278,3.127,-.9108;-.1701,2.0746,-.9275; -533.96751070 394.66280114 -928.63031184 -1522.48722181 593.85690997 -1064.73499052 530.76747982 2.00602906 35.000066788781 35.000066788781 70.000133577563 -35.077368298737 -3.124909630187 -38.202277928924 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5675 -530.4689 -530.4357 -529.9405 -529.9224 -529.7157 -529.5710 -30.8011 -30.4751 -30.2698 -30.0536 -29.8334 -29.5894 -29.3398 -16.7865 -16.4727 -16.2154 -16.0913 -15.7286 -15.5759 -15.4296 -13.4259 -12.8272 -12.5882 -12.0882 -11.8610 -11.8325 -11.1927 -10.4321 -10.3321 -10.1287 -9.8316 -9.8105 -9.6729 -9.2833 2.5209 3.6616 3.7611 4.3204 5.0516 5.9214 6.3280 7.3766 7.9884 8.4679 8.8386 9.1759 9.4383 9.8978 22.1032 22.8822 22.9476 23.6996 23.8360 24.1381 24.4941 24.9654 25.3171 25.5130 26.3270 26.3721 26.6303 26.9353 27.5505 27.8175 28.4024 28.6912 29.0839 29.5577 30.5907 30.7948 31.0842 31.7388 31.9039 32.2242 32.9802 33.4006 33.5864 34.2048 35.4843 36.4733 37.1347 37.2800 38.8484 46.1638 47.6146 48.0820 48.1182 48.2650 48.3834 48.4457 48.5195 48.6050 48.6942 48.7609 48.8596 49.0745 49.1478 49.2440 49.2789 49.3518 49.5521 49.8262 50.3023 51.7930 51.9942 53.0323 53.3265 53.4618 54.1161 54.6629 55.5420 67.0278 67.9684 68.4104 68.6435 69.6314 70.0216 70.4914 73.2816 73.7325 74.3530 74.6314 74.8150 75.4033 76.3953 686.5362 689.4610 690.8104 692.9341 694.1124 695.3996 696.4177 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889281 0.442331 0.439330 0.419206 -0.889382 0.463460 -0.895218 0.456442 0.429497 0.438174 -0.859983 0.440821 -0.880895 0.458378 0.426915 -0.860700 0.419032 0.459676 -0.887543 0.420356 0.449383 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8893 0.5577 0.5607 0.5808 8.8894 0.5365 8.8952 0.5436 0.5705 0.5618 8.8600 0.5592 8.8809 0.5416 0.5731 8.8607 0.5810 0.5403 8.8875 0.5796 0.5506 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8893 0.4423 0.4393 0.4192 -0.8894 0.4635 -0.8952 0.4564 0.4295 0.4382 -0.8600 0.4408 -0.8809 0.4584 0.4269 -0.8607 0.4190 0.4597 -0.8875 0.4204 0.4494 1.6588 0.8221 0.8244 0.8132 1.6686 0.8122 1.6599 0.8176 0.7977 0.8192 1.6606 0.8219 1.6640 0.8141 0.7996 1.6716 0.8050 0.8086 1.6389 0.8053 0.8260 1.6588 0.8221 0.8244 0.8132 1.6686 0.8122 1.6599 0.8176 0.7977 0.8192 1.6606 0.8219 1.6640 0.8141 0.7996 1.6716 0.8050 0.8086 1.6389 0.8053 0.8260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7089 0.7182 0.1880 0.1157 0.1047 0.7945 0.5961 0.7941 0.1020 0.1351 0.2116 0.6657 0.7349 0.1517 0.7193 0.6475 0.7970 0.1642 0.8046 0.6730 0.8028 0.6333 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007534912 -533.916230624839 -1.35957 0.16785 -1.19172 -0.94291 -0.05959 -1.00250 0.06313 0.03646 0.09959 1.56049 3.96644 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1148,1.199,-1.5472;1.5824,1.1312,-.6957;.7506,.3145,-1.7109;1.1246,2.0487,1.2813;-.177,-.7645,1.9184;-.9254,-.4443,1.3306;-1.9772,.0336,.2234;-1.7431,.9692,.0327;-.5274,-.835,2.8081;-1.6972,-.4486,-.5677;1.7048,1.2856,1.2206;1.17,.5516,1.5614;-.2623,-1.3237,-1.725;.1237,-1.9424,-1.0621;-.3037,-1.7973,-2.557;.6729,-2.7949,.315;.1548,-3.5739,.524;.4694,-2.146,1.0201;-.9144,2.4444,-.3855;-1.3326,3.1229,-.9167;-.1695,2.0756,-.9265; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6963640624 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 3.093e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1148,1.199,-1.5472;1.5824,1.1312,-.6957;.7506,.3145,-1.7109;1.1246,2.0487,1.2813;-.177,-.7645,1.9184;-.9254,-.4443,1.3306;-1.9772,.0336,.2234;-1.7431,.9692,.0327;-.5274,-.835,2.8081;-1.6972,-.4486,-.5677;1.7048,1.2856,1.2206;1.17,.5516,1.5614;-.2623,-1.3237,-1.725;.1237,-1.9424,-1.0621;-.3037,-1.7973,-2.557;.6729,-2.7949,.315;.1548,-3.5739,.524;.4694,-2.146,1.0201;-.9144,2.4444,-.3855;-1.3326,3.1229,-.9167;-.1695,2.0756,-.9265; -533.96754807 394.69636406 -928.66391213 -1522.55149003 593.88757790 -1064.73344813 530.76590006 2.00603213 35.000067064720 35.000067064720 70.000134129441 -35.077079016969 -3.124939346954 -38.202018363922 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5680 -530.4669 -530.4369 -529.9443 -529.9294 -529.7232 -529.5681 -30.8002 -30.4727 -30.2698 -30.0512 -29.8417 -29.5953 -29.3376 -16.7745 -16.4700 -16.2181 -16.0930 -15.7341 -15.5790 -15.4276 -13.4242 -12.8303 -12.5913 -12.0894 -11.8650 -11.8358 -11.1963 -10.4311 -10.3298 -10.1317 -9.8343 -9.8127 -9.6729 -9.2877 2.5199 3.6559 3.7577 4.3156 5.0478 5.9233 6.3412 7.3734 7.9801 8.4726 8.8440 9.1790 9.4394 9.8984 22.0876 22.8797 22.9409 23.6952 23.8384 24.1437 24.4810 24.9532 25.3000 25.5149 26.3286 26.3779 26.6308 26.9347 27.5523 27.8178 28.3982 28.6949 29.0881 29.5543 30.5917 30.8035 31.0596 31.7401 31.8971 32.2219 32.9757 33.4114 33.5953 34.1984 35.4890 36.4895 37.1249 37.2920 38.8918 46.1723 47.6127 48.0834 48.1178 48.2670 48.3809 48.4488 48.5171 48.6099 48.6930 48.7539 48.8556 49.0722 49.1466 49.2437 49.2793 49.3421 49.5566 49.8230 50.2953 51.7931 51.9980 53.0271 53.3136 53.4660 54.1229 54.6681 55.5541 67.0562 67.9470 68.4037 68.6643 69.6265 70.0194 70.4831 73.1946 73.7594 74.3539 74.6580 74.8280 75.4068 76.4108 686.5412 689.4581 690.8036 692.9584 694.1035 695.4173 696.4286 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889451 0.442155 0.439470 0.419076 -0.889428 0.463531 -0.895383 0.456536 0.429341 0.438299 -0.859622 0.440891 -0.880722 0.458353 0.426815 -0.860106 0.418783 0.459739 -0.887767 0.420493 0.448995 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8895 0.5578 0.5605 0.5809 8.8894 0.5365 8.8954 0.5435 0.5707 0.5617 8.8596 0.5591 8.8807 0.5416 0.5732 8.8601 0.5812 0.5403 8.8878 0.5795 0.5510 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8895 0.4422 0.4395 0.4191 -0.8894 0.4635 -0.8954 0.4565 0.4293 0.4383 -0.8596 0.4409 -0.8807 0.4584 0.4268 -0.8601 0.4188 0.4597 -0.8878 0.4205 0.4490 1.6588 0.8224 0.8243 0.8131 1.6685 0.8120 1.6599 0.8176 0.7978 0.8192 1.6613 0.8219 1.6641 0.8140 0.7997 1.6723 0.8051 0.8085 1.6384 0.8052 0.8264 1.6588 0.8224 0.8243 0.8131 1.6685 0.8120 1.6599 0.8176 0.7978 0.8192 1.6613 0.8219 1.6641 0.8140 0.7997 1.6723 0.8051 0.8085 1.6384 0.8052 0.8264 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7084 0.7180 0.1886 0.1165 0.1048 0.7947 0.5956 0.7942 0.1025 0.1348 0.2119 0.6656 0.7346 0.1518 0.7188 0.6473 0.7970 0.1645 0.8047 0.6733 0.8027 0.6331 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007536925 -533.916228210966 -1.37051 0.17031 -1.20019 -0.94300 -0.06191 -1.00491 0.06820 0.03595 0.10415 1.56880 3.98758 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.113,1.1985,-1.5445;1.5819,1.1307,-.6935;.7495,.3134,-1.7074;1.1272,2.0499,1.2849;-.1742,-.7629,1.9192;-.9241,-.4472,1.3305;-1.973,.0336,.2239;-1.7406,.9691,.0325;-.5235,-.832,2.8096;-1.694,-.4482,-.5678;1.7049,1.2854,1.2188;1.1697,.5521,1.5611;-.2656,-1.3246,-1.7252;.1302,-1.9391,-1.064;-.2987,-1.7956,-2.5593;.6683,-2.7974,.3141;.1446,-3.5727,.5232;.4695,-2.1473,1.0196;-.9155,2.4463,-.3856;-1.3386,3.1189,-.9206;-.1729,2.0747,-.9282; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.7800931967 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 3.090e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.113,1.1985,-1.5445;1.5819,1.1307,-.6935;.7495,.3134,-1.7074;1.1272,2.0499,1.2849;-.1742,-.7629,1.9192;-.9241,-.4472,1.3305;-1.973,.0336,.2239;-1.7406,.9691,.0325;-.5235,-.832,2.8096;-1.694,-.4482,-.5678;1.7049,1.2854,1.2188;1.1697,.5521,1.5611;-.2656,-1.3246,-1.7252;.1302,-1.9391,-1.064;-.2987,-1.7956,-2.5593;.6683,-2.7974,.3141;.1446,-3.5727,.5232;.4695,-2.1473,1.0196;-.9155,2.4463,-.3856;-1.3386,3.1189,-.9206;-.1729,2.0747,-.9282; -533.96761621 394.78009320 -928.74770940 -1522.72119873 593.97348932 -1064.73196262 530.76434641 2.00603520 35.000066094358 35.000066094358 70.000132188717 -35.076922448549 -3.124996818613 -38.201919267162 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5621 -530.4698 -530.4417 -529.9363 -529.9311 -529.7240 -529.5664 -30.7988 -30.4709 -30.2698 -30.0473 -29.8430 -29.5936 -29.3338 -16.7750 -16.4711 -16.2163 -16.0849 -15.7324 -15.5771 -15.4253 -13.4268 -12.8293 -12.5898 -12.0907 -11.8655 -11.8361 -11.1983 -10.4341 -10.3293 -10.1288 -9.8345 -9.8059 -9.6731 -9.2845 2.5203 3.6577 3.7575 4.3154 5.0485 5.9291 6.3423 7.3739 7.9796 8.4813 8.8442 9.1798 9.4389 9.9034 22.0954 22.8713 22.9430 23.6906 23.8247 24.1369 24.4709 24.9578 25.2954 25.5070 26.3340 26.3720 26.6305 26.9324 27.5604 27.8248 28.4003 28.7096 29.0980 29.5639 30.5994 30.8234 31.0624 31.7320 31.8967 32.2275 32.9835 33.4209 33.6060 34.1896 35.4807 36.5038 37.1166 37.2962 38.8651 46.1713 47.6079 48.0887 48.1170 48.2691 48.3856 48.4456 48.5211 48.6098 48.6950 48.7581 48.8536 49.0712 49.1434 49.2381 49.2850 49.3391 49.5546 49.8189 50.2994 51.8063 51.9968 53.0243 53.3160 53.4535 54.1264 54.6660 55.5583 67.0578 67.9249 68.4102 68.6858 69.6170 70.0093 70.4874 73.1966 73.7458 74.3657 74.6479 74.8182 75.3907 76.4315 686.5456 689.4554 690.8055 692.9782 694.0772 695.4186 696.4446 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889529 0.442415 0.438889 0.419263 -0.889480 0.463701 -0.895811 0.456382 0.429252 0.438714 -0.859824 0.441010 -0.880700 0.458597 0.426955 -0.860318 0.418995 0.459659 -0.887369 0.420228 0.448971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8895 0.5576 0.5611 0.5807 8.8895 0.5363 8.8958 0.5436 0.5707 0.5613 8.8598 0.5590 8.8807 0.5414 0.5730 8.8603 0.5810 0.5403 8.8874 0.5798 0.5510 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8895 0.4424 0.4389 0.4193 -0.8895 0.4637 -0.8958 0.4564 0.4293 0.4387 -0.8598 0.4410 -0.8807 0.4586 0.4270 -0.8603 0.4190 0.4597 -0.8874 0.4202 0.4490 1.6586 0.8223 0.8249 0.8128 1.6686 0.8118 1.6594 0.8179 0.7979 0.8189 1.6613 0.8219 1.6645 0.8137 0.7996 1.6720 0.8049 0.8085 1.6389 0.8054 0.8263 1.6586 0.8223 0.8249 0.8128 1.6686 0.8118 1.6594 0.8179 0.7979 0.8189 1.6613 0.8219 1.6645 0.8137 0.7996 1.6720 0.8049 0.8085 1.6389 0.8054 0.8263 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7079 0.7182 0.1885 0.1169 0.1050 0.7948 0.5952 0.7943 0.1031 0.1346 0.2119 0.6654 0.7341 0.1523 0.7183 0.6474 0.7969 0.1640 0.8046 0.6736 0.8030 0.6332 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007540906 -533.916241007840 -1.36127 0.16895 -1.19232 -0.94139 -0.06296 -1.00435 0.06555 0.03654 0.10209 1.56230 3.97104 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1101,1.1992,-1.5403;1.5813,1.1315,-.6905;.7493,.3131,-1.704;1.1312,2.0513,1.289;-.1698,-.7628,1.9208;-.9174,-.4425,1.331;-1.9677,.0321,.2254;-1.7407,.9677,.0267;-.5191,-.8281,2.8112;-1.6904,-.4536,-.5648;1.7053,1.2843,1.2173;1.1692,.5519,1.5605;-.2636,-1.3239,-1.7267;.1293,-1.9381,-1.0633;-.2926,-1.7941,-2.5611;.6639,-2.8031,.3127;.1309,-3.5718,.5227;.4676,-2.1476,1.0138;-.9194,2.4473,-.3868;-1.347,3.1134,-.9264;-.1725,2.0796,-.926; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8398519019 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 3.084e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1101,1.1992,-1.5403;1.5813,1.1315,-.6905;.7493,.3131,-1.704;1.1312,2.0513,1.289;-.1698,-.7628,1.9208;-.9174,-.4425,1.331;-1.9677,.0321,.2254;-1.7407,.9677,.0267;-.5191,-.8281,2.8112;-1.6904,-.4536,-.5648;1.7053,1.2843,1.2173;1.1692,.5519,1.5605;-.2636,-1.3239,-1.7267;.1293,-1.9381,-1.0633;-.2926,-1.7941,-2.5611;.6639,-2.8031,.3127;.1309,-3.5718,.5227;.4676,-2.1476,1.0138;-.9194,2.4473,-.3868;-1.347,3.1134,-.9264;-.1725,2.0796,-.926; -533.96766661 394.83985190 -928.80751851 -1522.83863382 594.03111531 -1064.73243624 530.76476963 2.00603449 35.000058047371 35.000058047371 70.000116094743 -35.077018801382 -3.125077906023 -38.202096707405 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5642 -530.4776 -530.4450 -529.9343 -529.9300 -529.7291 -529.5598 -30.8017 -30.4749 -30.2729 -30.0480 -29.8447 -29.5933 -29.3280 -16.7840 -16.4798 -16.2168 -16.0807 -15.7332 -15.5781 -15.4246 -13.4306 -12.8313 -12.5888 -12.0952 -11.8663 -11.8376 -11.1979 -10.4334 -10.3319 -10.1352 -9.8383 -9.8009 -9.6759 -9.2793 2.5191 3.6575 3.7596 4.3163 5.0407 5.9288 6.3459 7.3786 7.9791 8.4817 8.8488 9.1883 9.4484 9.9103 22.1142 22.8577 22.9465 23.6811 23.8194 24.1275 24.4692 24.9624 25.2959 25.5014 26.3358 26.3771 26.6334 26.9117 27.5666 27.8277 28.4028 28.7122 29.1003 29.5657 30.6102 30.8330 31.0825 31.7504 31.8965 32.2488 32.9917 33.4000 33.6038 34.1850 35.4580 36.5146 37.1154 37.2920 38.8726 46.1635 47.6050 48.0891 48.1108 48.2637 48.3822 48.4382 48.5175 48.6028 48.6951 48.7611 48.8498 49.0683 49.1422 49.2372 49.2946 49.3318 49.5540 49.8148 50.3035 51.8234 51.9992 53.0237 53.3183 53.4477 54.1251 54.6547 55.5566 67.0730 67.9314 68.4114 68.7172 69.6238 70.0103 70.4985 73.2426 73.7563 74.3587 74.6503 74.7913 75.4211 76.4443 686.5461 689.4553 690.8197 692.9976 694.0916 695.4259 696.4619 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890129 0.442639 0.438907 0.419256 -0.889770 0.463744 -0.895821 0.456315 0.429465 0.438635 -0.859822 0.441155 -0.880906 0.458407 0.427274 -0.860075 0.419078 0.459638 -0.887253 0.420023 0.449240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8901 0.5574 0.5611 0.5807 8.8898 0.5363 8.8958 0.5437 0.5705 0.5614 8.8598 0.5588 8.8809 0.5416 0.5727 8.8601 0.5809 0.5404 8.8873 0.5800 0.5508 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8901 0.4426 0.4389 0.4193 -0.8898 0.4637 -0.8958 0.4563 0.4295 0.4386 -0.8598 0.4412 -0.8809 0.4584 0.4273 -0.8601 0.4191 0.4596 -0.8873 0.4200 0.4492 1.6579 0.8221 0.8249 0.8126 1.6684 0.8116 1.6593 0.8180 0.7977 0.8189 1.6614 0.8220 1.6644 0.8139 0.7994 1.6726 0.8049 0.8086 1.6390 0.8055 0.8261 1.6579 0.8221 0.8249 0.8126 1.6684 0.8116 1.6593 0.8180 0.7977 0.8189 1.6614 0.8220 1.6644 0.8139 0.7994 1.6726 0.8049 0.8086 1.6390 0.8055 0.8261 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7073 0.7181 0.1883 0.1173 0.1052 0.7952 0.5947 0.7941 0.1038 0.1344 0.2123 0.6649 0.7341 0.1530 0.7175 0.6473 0.7966 0.1644 0.8045 0.6738 0.8031 0.6331 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007544621 -533.916246406831 -1.36394 0.16961 -1.19433 -0.92671 -0.06686 -0.99358 0.06166 0.03764 0.09930 1.55675 3.95695 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1098,1.2016,-1.5371;1.578,1.1334,-.6855;.7488,.3159,-1.7025;1.1353,2.0521,1.2926;-.165,-.7603,1.9202;-.9147,-.4446,1.3303;-1.964,.0313,.2261;-1.7372,.9677,.0284;-.5129,-.8251,2.8111;-1.6869,-.4539,-.5647;1.7078,1.2841,1.2187;1.1708,.5514,1.5603;-.2591,-1.3233,-1.7276;.1279,-1.9405,-1.0639;-.2876,-1.7916,-2.5628;.6581,-2.807,.3128;.1177,-3.5707,.5218;.4665,-2.1503,1.0138;-.9229,2.4489,-.3891;-1.3549,3.1083,-.9336;-.1773,2.0783,-.9279; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8506445342 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 3.080e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1098,1.2016,-1.5371;1.578,1.1334,-.6855;.7488,.3159,-1.7025;1.1353,2.0521,1.2926;-.165,-.7603,1.9202;-.9147,-.4446,1.3303;-1.964,.0313,.2261;-1.7372,.9677,.0284;-.5129,-.8251,2.8111;-1.6869,-.4539,-.5647;1.7078,1.2841,1.2187;1.1708,.5514,1.5603;-.2591,-1.3233,-1.7276;.1279,-1.9405,-1.0639;-.2876,-1.7916,-2.5628;.6581,-2.807,.3128;.1177,-3.5707,.5218;.4665,-2.1503,1.0138;-.9229,2.4489,-.3891;-1.3549,3.1083,-.9336;-.1773,2.0783,-.9279; -533.96769503 394.85064453 -928.81833957 -1522.85395756 594.03561800 -1064.73302779 530.76533276 2.00603348 35.000057064044 35.000057064044 70.000114128089 -35.077094211625 -3.125133701289 -38.202227912914 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5674 -530.4757 -530.4508 -529.9392 -529.9336 -529.7304 -529.5553 -30.8070 -30.4797 -30.2769 -30.0501 -29.8462 -29.5942 -29.3241 -16.7873 -16.4852 -16.2212 -16.0812 -15.7351 -15.5821 -15.4252 -13.4323 -12.8366 -12.5908 -12.0979 -11.8689 -11.8364 -11.2000 -10.4351 -10.3340 -10.1405 -9.8423 -9.8000 -9.6733 -9.2793 2.5172 3.6565 3.7587 4.3139 5.0376 5.9237 6.3518 7.3792 7.9789 8.4826 8.8555 9.1936 9.4538 9.9103 22.1135 22.8502 22.9410 23.6794 23.8142 24.1300 24.4603 24.9631 25.2893 25.4995 26.3350 26.3800 26.6359 26.9042 27.5679 27.8276 28.4009 28.7087 29.0989 29.5709 30.6166 30.8487 31.0747 31.7563 31.8961 32.2531 32.9914 33.4033 33.6037 34.1782 35.4494 36.5155 37.1105 37.2952 38.8754 46.1706 47.6044 48.0830 48.1054 48.2601 48.3797 48.4315 48.5192 48.5987 48.6948 48.7636 48.8505 49.0652 49.1367 49.2333 49.2964 49.3256 49.5577 49.8115 50.3009 51.8228 51.9932 53.0199 53.3150 53.4462 54.1280 54.6505 55.5623 67.0968 67.9204 68.4022 68.7375 69.6299 70.0149 70.5038 73.2312 73.7737 74.3956 74.6511 74.8031 75.4126 76.4562 686.5508 689.4547 690.8195 693.0285 694.0935 695.4381 696.4768 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890385 0.442686 0.438898 0.419290 -0.889758 0.463784 -0.895941 0.456303 0.429464 0.438509 -0.859819 0.441443 -0.880948 0.458377 0.427302 -0.859729 0.419034 0.459518 -0.887085 0.419991 0.449065 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8904 0.5573 0.5611 0.5807 8.8898 0.5362 8.8959 0.5437 0.5705 0.5615 8.8598 0.5586 8.8809 0.5416 0.5727 8.8597 0.5810 0.5405 8.8871 0.5800 0.5509 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8904 0.4427 0.4389 0.4193 -0.8898 0.4638 -0.8959 0.4563 0.4295 0.4385 -0.8598 0.4414 -0.8809 0.4584 0.4273 -0.8597 0.4190 0.4595 -0.8871 0.4200 0.4491 1.6577 0.8222 0.8249 0.8123 1.6687 0.8115 1.6590 0.8181 0.7977 0.8191 1.6617 0.8218 1.6643 0.8140 0.7993 1.6731 0.8049 0.8087 1.6391 0.8055 0.8263 1.6577 0.8222 0.8249 0.8123 1.6687 0.8115 1.6590 0.8181 0.7977 0.8191 1.6617 0.8218 1.6643 0.8140 0.7993 1.6731 0.8049 0.8087 1.6391 0.8055 0.8263 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7066 0.7181 0.1887 0.1181 0.1051 0.7954 0.5944 0.7941 0.1044 0.1342 0.2124 0.6643 0.7342 0.1537 0.7167 0.6473 0.7966 0.1645 0.8046 0.6741 0.8032 0.6330 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007546268 -533.916252136467 -1.37818 0.17242 -1.20576 -0.93244 -0.06692 -0.99936 0.05802 0.03959 0.09761 1.56911 3.98835 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1075,1.2056,-1.5328;1.5723,1.141,-.6788;.7486,.3189,-1.6978;1.144,2.0534,1.2994;-.1564,-.758,1.9173;-.9078,-.4413,1.3298;-1.9587,.0282,.2266;-1.7333,.9665,.0338;-.501,-.8207,2.8096;-1.6813,-.453,-.5665;1.7126,1.2832,1.2206;1.1744,.5507,1.5614;-.2546,-1.3237,-1.728;.1336,-1.9424,-1.0669;-.2789,-1.7877,-2.5656;.6443,-2.8149,.3128;.0919,-3.5705,.5202;.4652,-2.1586,1.0174;-.934,2.4484,-.3961;-1.3692,3.0993,-.948;-.1809,2.0813,-.9271; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8642016613 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 3.075e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1075,1.2056,-1.5328;1.5723,1.141,-.6788;.7486,.3189,-1.6978;1.144,2.0534,1.2994;-.1564,-.758,1.9173;-.9078,-.4413,1.3298;-1.9587,.0282,.2266;-1.7333,.9665,.0338;-.501,-.8207,2.8096;-1.6813,-.453,-.5665;1.7126,1.2832,1.2206;1.1744,.5507,1.5614;-.2546,-1.3237,-1.728;.1336,-1.9424,-1.0669;-.2789,-1.7877,-2.5656;.6443,-2.8149,.3128;.0919,-3.5705,.5202;.4652,-2.1586,1.0174;-.934,2.4484,-.3961;-1.3692,3.0993,-.948;-.1809,2.0813,-.9271; -533.96772571 394.86420166 -928.83192737 -1522.88105868 594.04913131 -1064.73391705 530.76619134 2.00603191 35.000048670965 35.000048670965 70.000097341931 -35.077315716114 -3.125243010720 -38.202558726834 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5670 -530.4706 -530.4525 -529.9322 -529.9302 -529.7429 -529.5530 -30.8067 -30.4799 -30.2745 -30.0484 -29.8515 -29.5936 -29.3212 -16.7793 -16.4850 -16.2222 -16.0833 -15.7363 -15.5943 -15.4303 -13.4313 -12.8396 -12.5931 -12.0985 -11.8671 -11.8370 -11.2000 -10.4400 -10.3312 -10.1335 -9.8357 -9.7946 -9.6772 -9.2854 2.5202 3.6550 3.7606 4.3158 5.0202 5.9332 6.3581 7.3783 7.9800 8.4908 8.8616 9.2087 9.4612 9.9210 22.0996 22.8444 22.9407 23.6716 23.8037 24.1359 24.4516 24.9506 25.2848 25.4857 26.3433 26.3884 26.6387 26.8871 27.5652 27.8301 28.3898 28.7174 29.0971 29.5746 30.6377 30.8611 31.0623 31.7430 31.8942 32.2679 32.9925 33.4013 33.6140 34.1643 35.4316 36.5365 37.0875 37.3213 38.8844 46.1866 47.6002 48.0867 48.1066 48.2557 48.3867 48.4274 48.5240 48.6082 48.6976 48.7626 48.8437 49.0595 49.1409 49.2305 49.2924 49.3149 49.5579 49.8047 50.3011 51.8280 52.0050 53.0012 53.3156 53.4511 54.1257 54.6477 55.5656 67.1321 67.8760 68.4019 68.7634 69.6376 70.0104 70.5055 73.1956 73.8143 74.3818 74.6681 74.8315 75.4646 76.4791 686.5744 689.4346 690.8139 693.0773 694.0632 695.4573 696.5014 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890769 0.442682 0.438802 0.419047 -0.889662 0.463838 -0.896339 0.456516 0.429251 0.438729 -0.859595 0.441887 -0.880956 0.458848 0.427243 -0.859884 0.419120 0.459570 -0.887413 0.420120 0.448963 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8908 0.5573 0.5612 0.5810 8.8897 0.5362 8.8963 0.5435 0.5707 0.5613 8.8596 0.5581 8.8810 0.5412 0.5728 8.8599 0.5809 0.5404 8.8874 0.5799 0.5510 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8908 0.4427 0.4388 0.4190 -0.8897 0.4638 -0.8963 0.4565 0.4293 0.4387 -0.8596 0.4419 -0.8810 0.4588 0.4272 -0.8599 0.4191 0.4596 -0.8874 0.4201 0.4490 1.6574 0.8225 0.8251 0.8120 1.6689 0.8115 1.6588 0.8179 0.7979 0.8190 1.6622 0.8217 1.6645 0.8134 0.7994 1.6728 0.8048 0.8086 1.6384 0.8055 0.8265 1.6574 0.8225 0.8251 0.8120 1.6689 0.8115 1.6588 0.8179 0.7979 0.8190 1.6622 0.8217 1.6645 0.8134 0.7994 1.6728 0.8048 0.8086 1.6384 0.8055 0.8265 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7056 0.7181 0.1891 0.1193 0.1052 0.7961 0.5937 0.7942 0.1057 0.1336 0.2130 0.6635 0.7340 0.1542 0.7153 0.6475 0.7966 0.1637 0.8045 0.6746 0.8031 0.6328 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007546647 -533.916251229032 -1.36812 0.17130 -1.19683 -0.91626 -0.07185 -0.98811 0.06689 0.03865 0.10554 1.55560 3.95402 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1069,1.2083,-1.5301;1.5748,1.1438,-.6777;.7512,.3206,-1.6956;1.1478,2.0552,1.3055;-.1519,-.757,1.9165;-.9038,-.441,1.3291;-1.9564,.0283,.2275;-1.7349,.9665,.0302;-.4963,-.8192,2.8091;-1.6803,-.4542,-.565;1.714,1.284,1.2193;1.1764,.551,1.5603;-.2506,-1.3229,-1.7283;.1313,-1.9453,-1.0667;-.2754,-1.7858,-2.5669;.6399,-2.8198,.3138;.0806,-3.5709,.5198;.4637,-2.1618,1.0175;-.9383,2.4483,-.3977;-1.3763,3.0953,-.9517;-.184,2.0821,-.9278; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8361362171 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 3.075e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1069,1.2083,-1.5301;1.5748,1.1438,-.6777;.7512,.3206,-1.6956;1.1478,2.0552,1.3055;-.1519,-.757,1.9165;-.9038,-.441,1.3291;-1.9564,.0283,.2275;-1.7349,.9665,.0302;-.4963,-.8192,2.8091;-1.6803,-.4542,-.565;1.714,1.284,1.2193;1.1764,.551,1.5603;-.2506,-1.3229,-1.7283;.1313,-1.9453,-1.0667;-.2754,-1.7858,-2.5669;.6399,-2.8198,.3138;.0806,-3.5709,.5198;.4637,-2.1618,1.0175;-.9383,2.4483,-.3977;-1.3763,3.0953,-.9517;-.184,2.0821,-.9278; -533.96772106 394.83613622 -928.80385728 -1522.83258609 594.02872881 -1064.73379513 530.76607407 2.00603212 35.000043609818 35.000043609818 70.000087219635 -35.077295854549 -3.125251825794 -38.202547680343 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5704 -530.4710 -530.4515 -529.9287 -529.9239 -529.7406 -529.5438 -30.8051 -30.4781 -30.2719 -30.0440 -29.8502 -29.5915 -29.3139 -16.7760 -16.4808 -16.2219 -16.0749 -15.7333 -15.5919 -15.4273 -13.4282 -12.8410 -12.5900 -12.0974 -11.8657 -11.8347 -11.1948 -10.4368 -10.3305 -10.1351 -9.8359 -9.7873 -9.6751 -9.2765 2.5213 3.6578 3.7614 4.3151 5.0163 5.9327 6.3621 7.3814 7.9775 8.4926 8.8635 9.2147 9.4643 9.9281 22.0984 22.8368 22.9414 23.6671 23.8005 24.1322 24.4586 24.9538 25.2833 25.4829 26.3425 26.3949 26.6379 26.8865 27.5755 27.8345 28.3973 28.7193 29.1013 29.5758 30.6535 30.8724 31.0575 31.7450 31.8937 32.2771 32.9927 33.3883 33.6160 34.1577 35.4239 36.5287 37.0835 37.3152 38.8752 46.1846 47.6012 48.0852 48.1069 48.2547 48.3876 48.4277 48.5269 48.6076 48.7009 48.7676 48.8463 49.0603 49.1429 49.2322 49.2939 49.3197 49.5576 49.8017 50.3050 51.8378 52.0054 53.0003 53.3117 53.4580 54.1244 54.6420 55.5566 67.1351 67.8709 68.4112 68.7785 69.6298 70.0033 70.5171 73.1883 73.8136 74.4014 74.6645 74.8248 75.4768 76.4849 686.5730 689.4349 690.8110 693.0844 694.0647 695.4557 696.5097 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891055 0.443034 0.438842 0.419076 -0.889630 0.463932 -0.896384 0.456578 0.429234 0.438453 -0.859723 0.442073 -0.880893 0.458609 0.427153 -0.859529 0.418968 0.459461 -0.887215 0.419876 0.449140 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8911 0.5570 0.5612 0.5809 8.8896 0.5361 8.8964 0.5434 0.5708 0.5615 8.8597 0.5579 8.8809 0.5414 0.5728 8.8595 0.5810 0.5405 8.8872 0.5801 0.5509 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8911 0.4430 0.4388 0.4191 -0.8896 0.4639 -0.8964 0.4566 0.4292 0.4385 -0.8597 0.4421 -0.8809 0.4586 0.4272 -0.8595 0.4190 0.4595 -0.8872 0.4199 0.4491 1.6571 0.8221 0.8250 0.8118 1.6691 0.8114 1.6586 0.8180 0.7979 0.8191 1.6621 0.8215 1.6643 0.8136 0.7994 1.6732 0.8049 0.8087 1.6386 0.8056 0.8263 1.6571 0.8221 0.8250 0.8118 1.6691 0.8114 1.6586 0.8180 0.7979 0.8191 1.6621 0.8215 1.6643 0.8136 0.7994 1.6732 0.8049 0.8087 1.6386 0.8056 0.8263 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7054 0.7182 0.1890 0.1192 0.1049 0.7965 0.5936 0.7942 0.1059 0.1336 0.2130 0.6630 0.7344 0.1549 0.7149 0.6477 0.7967 0.1638 0.8046 0.6748 0.8033 0.6327 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007543866 -533.916257314256 -1.37525 0.17405 -1.20119 -0.91738 -0.07014 -0.98752 0.06491 0.04044 0.10535 1.55858 3.96159 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1079,1.2124,-1.5288;1.574,1.1488,-.6754;.7538,.324,-1.6942;1.1513,2.0565,1.3095;-.148,-.7572,1.9159;-.8993,-.4407,1.3279;-1.9561,.0285,.229;-1.7364,.9663,.0284;-.4931,-.8184,2.8083;-1.6796,-.4553,-.5623;1.7184,1.2866,1.2222;1.1796,.551,1.5559;-.2472,-1.3223,-1.7285;.1318,-1.9449,-1.0652;-.2717,-1.7865,-2.5664;.6355,-2.8274,.3146;.0686,-3.5726,.5208;.4605,-2.1642,1.0136;-.9422,2.4479,-.3996;-1.3823,3.0913,-.9561;-.1872,2.0816,-.9287; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.6308057973 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 3.074e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.022 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1079,1.2124,-1.5288;1.574,1.1488,-.6754;.7538,.324,-1.6942;1.1513,2.0565,1.3095;-.148,-.7572,1.9159;-.8993,-.4407,1.3279;-1.9561,.0285,.229;-1.7364,.9663,.0284;-.4931,-.8184,2.8083;-1.6796,-.4553,-.5623;1.7184,1.2866,1.2222;1.1796,.551,1.5559;-.2472,-1.3223,-1.7285;.1318,-1.9449,-1.0652;-.2717,-1.7865,-2.5664;.6355,-2.8274,.3146;.0686,-3.5726,.5208;.4605,-2.1642,1.0136;-.9422,2.4479,-.3996;-1.3823,3.0913,-.9561;-.1872,2.0816,-.9287; -533.96764076 394.63080580 -928.59844656 -1522.40404951 593.80560295 -1064.73345458 530.76581383 2.00603247 35.000042289385 35.000042289385 70.000084578769 -35.077163219445 -3.125156242347 -38.202319461792 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5771 -530.4764 -530.4539 -529.9378 -529.9286 -529.7487 -529.5554 -30.8090 -30.4830 -30.2775 -30.0506 -29.8598 -29.6006 -29.3236 -16.7833 -16.4833 -16.2229 -16.0785 -15.7388 -15.5982 -15.4366 -13.4324 -12.8464 -12.5942 -12.1050 -11.8732 -11.8402 -11.2068 -10.4387 -10.3362 -10.1417 -9.8442 -9.7918 -9.6812 -9.2884 2.5122 3.6529 3.7567 4.3124 5.0077 5.9232 6.3523 7.3772 7.9702 8.4863 8.8529 9.2054 9.4553 9.9228 22.1134 22.8323 22.9342 23.6640 23.7956 24.1279 24.4660 24.9500 25.2864 25.4763 26.3386 26.3992 26.6413 26.8855 27.5746 27.8299 28.3970 28.6992 29.0844 29.5669 30.6513 30.8646 31.0569 31.7401 31.8892 32.2841 32.9868 33.3634 33.5989 34.1561 35.4039 36.5173 37.0835 37.3159 38.8849 46.1820 47.5939 48.0771 48.1001 48.2493 48.3837 48.4230 48.5158 48.5973 48.6951 48.7582 48.8447 49.0542 49.1356 49.2274 49.2815 49.3107 49.5543 49.7924 50.2962 51.8284 51.9938 52.9969 53.3096 53.4540 54.1153 54.6279 55.5673 67.1443 67.8766 68.4105 68.7631 69.6153 69.9879 70.5088 73.2304 73.8090 74.4002 74.6498 74.8001 75.4678 76.4590 686.5683 689.4251 690.8108 693.0897 694.0657 695.4540 696.5072 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890763 0.442816 0.438782 0.419128 -0.889573 0.463681 -0.896204 0.456572 0.429485 0.438122 -0.859429 0.442031 -0.880923 0.458255 0.427287 -0.859393 0.418980 0.459280 -0.887060 0.419925 0.449003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8908 0.5572 0.5612 0.5809 8.8896 0.5363 8.8962 0.5434 0.5705 0.5619 8.8594 0.5580 8.8809 0.5417 0.5727 8.8594 0.5810 0.5407 8.8871 0.5801 0.5510 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8908 0.4428 0.4388 0.4191 -0.8896 0.4637 -0.8962 0.4566 0.4295 0.4381 -0.8594 0.4420 -0.8809 0.4583 0.4273 -0.8594 0.4190 0.4593 -0.8871 0.4199 0.4490 1.6574 0.8224 0.8249 0.8116 1.6693 0.8116 1.6587 0.8181 0.7977 0.8193 1.6625 0.8216 1.6640 0.8141 0.7993 1.6734 0.8049 0.8089 1.6387 0.8056 0.8265 1.6574 0.8224 0.8249 0.8116 1.6693 0.8116 1.6587 0.8181 0.7977 0.8193 1.6625 0.8216 1.6640 0.8141 0.7993 1.6734 0.8049 0.8089 1.6387 0.8056 0.8265 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7053 0.7185 0.1891 0.1196 0.1046 0.7966 0.5938 0.7940 0.1059 0.1336 0.2130 0.6626 0.7348 0.1553 0.7148 0.6480 0.7966 0.1638 0.8046 0.6750 0.8033 0.6328 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007539545 -533.916256186814 -1.38735 0.17651 -1.21084 -0.91568 -0.06798 -0.98366 0.05523 0.04264 0.09786 1.56311 3.97310 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1075,1.2151,-1.528;1.5748,1.1522,-.6752;.7553,.326,-1.6935;1.155,2.0581,1.3131;-.1454,-.757,1.914;-.8981,-.4415,1.3274;-1.9557,.0276,.2293;-1.7361,.966,.0301;-.489,-.8173,2.8071;-1.6794,-.4551,-.563;1.7195,1.2866,1.2205;1.1817,.5525,1.5589;-.2444,-1.3221,-1.728;.1322,-1.9463,-1.0652;-.269,-1.7854,-2.5661;.6312,-2.8316,.3152;.0602,-3.5737,.5208;.4593,-2.1676,1.0142;-.9455,2.4478,-.4016;-1.3872,3.0884,-.9602;-.1886,2.083,-.9288; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5919151189 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 3.074e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1075,1.2151,-1.528;1.5748,1.1522,-.6752;.7553,.326,-1.6935;1.155,2.0581,1.3131;-.1454,-.757,1.914;-.8981,-.4415,1.3274;-1.9557,.0276,.2293;-1.7361,.966,.0301;-.489,-.8173,2.8071;-1.6794,-.4551,-.563;1.7195,1.2866,1.2205;1.1817,.5525,1.5589;-.2444,-1.3221,-1.728;.1322,-1.9463,-1.0652;-.269,-1.7854,-2.5661;.6312,-2.8316,.3152;.0602,-3.5737,.5208;.4593,-2.1676,1.0142;-.9455,2.4478,-.4016;-1.3872,3.0884,-.9602;-.1886,2.083,-.9288; -533.96762763 394.59191512 -928.55954275 -1522.33400988 593.77446712 -1064.73384298 530.76621534 2.00603168 35.000040001736 35.000040001736 70.000080003472 -35.077250768902 -3.125160777842 -38.202411546744 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5773 -530.4705 -530.4499 -529.9352 -529.9214 -529.7521 -529.5496 -30.8074 -30.4818 -30.2738 -30.0467 -29.8592 -29.5982 -29.3185 -16.7794 -16.4797 -16.2209 -16.0727 -15.7357 -15.5988 -15.4334 -13.4287 -12.8462 -12.5915 -12.1030 -11.8714 -11.8405 -11.2018 -10.4370 -10.3351 -10.1385 -9.8400 -9.7856 -9.6817 -9.2841 2.5158 3.6555 3.7598 4.3155 5.0001 5.9254 6.3546 7.3780 7.9686 8.4864 8.8542 9.2111 9.4594 9.9277 22.1066 22.8291 22.9378 23.6582 23.7946 24.1324 24.4687 24.9513 25.2915 25.4732 26.3403 26.4053 26.6418 26.8828 27.5778 27.8317 28.3996 28.7045 29.0928 29.5691 30.6590 30.8626 31.0544 31.7391 31.8909 32.2903 32.9859 33.3634 33.5999 34.1481 35.3972 36.5144 37.0646 37.3192 38.8765 46.1840 47.5953 48.0788 48.1022 48.2478 48.3870 48.4231 48.5193 48.6017 48.6998 48.7612 48.8438 49.0545 49.1392 49.2251 49.2815 49.3149 49.5505 49.7919 50.2981 51.8323 52.0011 52.9988 53.3117 53.4648 54.1160 54.6300 55.5538 67.1341 67.8671 68.4049 68.7701 69.6218 69.9896 70.5148 73.2283 73.8107 74.3969 74.6474 74.8072 75.4899 76.4657 686.5751 689.4159 690.8080 693.0875 694.0646 695.4569 696.5109 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890953 0.443119 0.438783 0.419075 -0.889480 0.463721 -0.896280 0.456644 0.429318 0.438057 -0.859391 0.442162 -0.880845 0.458241 0.427171 -0.859337 0.418923 0.459249 -0.887061 0.419808 0.449077 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8910 0.5569 0.5612 0.5809 8.8895 0.5363 8.8963 0.5434 0.5707 0.5619 8.8594 0.5578 8.8808 0.5418 0.5728 8.8593 0.5811 0.5408 8.8871 0.5802 0.5509 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8910 0.4431 0.4388 0.4191 -0.8895 0.4637 -0.8963 0.4566 0.4293 0.4381 -0.8594 0.4422 -0.8808 0.4582 0.4272 -0.8593 0.4189 0.4592 -0.8871 0.4198 0.4491 1.6573 0.8221 0.8249 0.8115 1.6694 0.8116 1.6587 0.8180 0.7978 0.8193 1.6625 0.8215 1.6640 0.8141 0.7994 1.6735 0.8050 0.8089 1.6386 0.8057 0.8264 1.6573 0.8221 0.8249 0.8115 1.6694 0.8116 1.6587 0.8180 0.7978 0.8193 1.6625 0.8215 1.6640 0.8141 0.7994 1.6735 0.8050 0.8089 1.6386 0.8057 0.8264 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7051 0.7187 0.1891 0.1195 0.1044 0.7969 0.5938 0.7942 0.1060 0.1335 0.2130 0.6624 0.7350 0.1555 0.7147 0.6483 0.7967 0.1637 0.8046 0.6751 0.8034 0.6328 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007535885 -533.916258674985 -1.38427 0.17773 -1.20654 -0.91032 -0.06827 -0.97859 0.06363 0.04212 0.10574 1.55710 3.95783 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1075,1.2151,-1.528;1.5748,1.1522,-.6752;.7553,.326,-1.6935;1.155,2.0581,1.3131;-.1454,-.757,1.914;-.8981,-.4415,1.3274;-1.9557,.0276,.2293;-1.7361,.966,.0301;-.489,-.8173,2.8071;-1.6794,-.4551,-.563;1.7195,1.2866,1.2205;1.1817,.5525,1.5589;-.2444,-1.3221,-1.728;.1322,-1.9463,-1.0652;-.269,-1.7854,-2.5661;.6312,-2.8316,.3152;.0602,-3.5737,.5208;.4593,-2.1676,1.0142;-.9455,2.4478,-.4016;-1.3872,3.0884,-.9602;-.1886,2.083,-.9288; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.5919151189 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 3.074e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.1075,1.2151,-1.528;1.5748,1.1522,-.6752;.7553,.326,-1.6935;1.155,2.0581,1.3131;-.1454,-.757,1.914;-.8981,-.4415,1.3274;-1.9557,.0276,.2293;-1.7361,.966,.0301;-.489,-.8173,2.8071;-1.6794,-.4551,-.563;1.7195,1.2866,1.2205;1.1817,.5525,1.5589;-.2444,-1.3221,-1.728;.1322,-1.9463,-1.0652;-.269,-1.7854,-2.5661;.6312,-2.8316,.3152;.0602,-3.5737,.5208;.4593,-2.1676,1.0142;-.9455,2.4478,-.4016;-1.3872,3.0884,-.9602;-.1886,2.083,-.9288; -533.96762845 394.59191512 -928.55954357 -1522.33392269 593.77437912 -1064.73388878 530.76626033 2.00603160 35.000040001509 35.000040001509 70.000080003018 -35.077252135817 -3.125160778229 -38.202412914046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5767 -530.4709 -530.4508 -529.9339 -529.9212 -529.7524 -529.5499 -30.8074 -30.4818 -30.2738 -30.0466 -29.8590 -29.5979 -29.3184 -16.7794 -16.4797 -16.2210 -16.0726 -15.7354 -15.5986 -15.4333 -13.4286 -12.8460 -12.5914 -12.1029 -11.8713 -11.8404 -11.2017 -10.4371 -10.3350 -10.1387 -9.8395 -9.7855 -9.6816 -9.2842 2.5159 3.6555 3.7597 4.3155 5.0001 5.9255 6.3548 7.3780 7.9687 8.4866 8.8543 9.2113 9.4596 9.9279 22.1067 22.8292 22.9379 23.6583 23.7947 24.1325 24.4689 24.9514 25.2914 25.4732 26.3403 26.4054 26.6418 26.8828 27.5779 27.8318 28.3996 28.7046 29.0928 29.5692 30.6591 30.8627 31.0545 31.7392 31.8909 32.2904 32.9861 33.3635 33.6000 34.1481 35.3973 36.5145 37.0647 37.3195 38.8766 46.1840 47.5955 48.0789 48.1022 48.2479 48.3870 48.4232 48.5194 48.6018 48.7000 48.7615 48.8439 49.0545 49.1394 49.2251 49.2815 49.3150 49.5505 49.7920 50.2983 51.8324 52.0012 52.9989 53.3118 53.4649 54.1162 54.6301 55.5539 67.1342 67.8671 68.4052 68.7702 69.6218 69.9896 70.5149 73.2282 73.8108 74.3970 74.6475 74.8074 75.4900 76.4660 686.5752 689.4159 690.8079 693.0876 694.0643 695.4571 696.5114 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890962 0.443124 0.438787 0.419074 -0.889471 0.463718 -0.896265 0.456639 0.429313 0.438051 -0.859395 0.442165 -0.880849 0.458245 0.427171 -0.859351 0.418927 0.459255 -0.887058 0.419804 0.449079 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8910 0.5569 0.5612 0.5809 8.8895 0.5363 8.8963 0.5434 0.5707 0.5619 8.8594 0.5578 8.8808 0.5418 0.5728 8.8594 0.5811 0.5407 8.8871 0.5802 0.5509 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8910 0.4431 0.4388 0.4191 -0.8895 0.4637 -0.8963 0.4566 0.4293 0.4381 -0.8594 0.4422 -0.8808 0.4582 0.4272 -0.8594 0.4189 0.4593 -0.8871 0.4198 0.4491 1.6573 0.8221 0.8249 0.8115 1.6694 0.8116 1.6587 0.8180 0.7978 0.8193 1.6625 0.8215 1.6640 0.8141 0.7994 1.6734 0.8050 0.8089 1.6386 0.8057 0.8264 1.6573 0.8221 0.8249 0.8115 1.6694 0.8116 1.6587 0.8180 0.7978 0.8193 1.6625 0.8215 1.6640 0.8141 0.7994 1.6734 0.8050 0.8089 1.6386 0.8057 0.8264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7051 0.7187 0.1891 0.1195 0.1044 0.7969 0.5938 0.7942 0.1060 0.1335 0.2130 0.6624 0.7350 0.1555 0.7146 0.6483 0.7967 0.1636 0.8046 0.6751 0.8034 0.6328 0 1 0 2 0 20 1 10 2 12 3 10 4 5 4 8 4 11 4 17 5 6 6 7 6 9 7 18 10 11 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007535885 -533.916259491136 -1.38427 0.17771 -1.20656 -0.91032 -0.06830 -0.97862 0.06363 0.04209 0.10571 1.55713 3.95791