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:-.7591,1.8574,-.6559;-.2426,2.1675,.1203;-.0933,1.5043,-1.2753;1.5976,-.0522,-1.3939;-.6993,-2.0778,-1.3124;-1.2787,-1.4556,-.8093;-1.9466,-.2533,.1638;-2.8928,-.1069,.2078;-1.2077,-2.8753,-1.4638;-1.5317,.6114,-.1703;1.1089,.3416,-2.1268;.5436,-.3765,-2.4277;1.556,-1.6553,.1238;2.1896,-2.3708,.192;.7863,-2.0008,-.3733;.1684,-.3168,2.2232;.7755,-.8108,1.6486;-.6849,-.3915,1.7742;.6777,2.2744,1.6118;.3173,2.8344,2.3002;.5755,1.3512,1.9356; 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 394.9605780388 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 2.845e-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:-.7591,1.8574,-.6559;-.2426,2.1675,.1203;-.0933,1.5043,-1.2753;1.5976,-.0522,-1.3939;-.6993,-2.0778,-1.3124;-1.2787,-1.4556,-.8093;-1.9466,-.2533,.1638;-2.8928,-.1069,.2078;-1.2077,-2.8753,-1.4638;-1.5317,.6114,-.1703;1.1089,.3416,-2.1268;.5436,-.3765,-2.4277;1.556,-1.6553,.1238;2.1896,-2.3708,.192;.7863,-2.0008,-.3733;.1684,-.3168,2.2232;.7755,-.8108,1.6486;-.6849,-.3915,1.7742;.6777,2.2744,1.6118;.3173,2.8344,2.3002;.5755,1.3512,1.9356; -533.96638780 394.96057804 -928.92696584 -1523.15307399 594.22610815 -1064.73038724 530.76399943 2.00603354 35.000074253326 35.000074253326 70.000148506653 -35.077027490621 -3.124502813950 -38.201530304571 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 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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 0.0000 -530.5741 -530.5100 -530.3702 -530.0500 -529.7073 -529.6691 -529.5442 -30.7999 -30.4203 -30.2341 -30.0622 -29.8677 -29.5591 -29.2207 -16.9206 -16.4732 -16.1943 -15.7674 -15.7181 -15.5394 -15.3888 -13.4881 -12.7768 -12.5488 -12.2288 -11.8048 -11.7766 -11.0591 -10.4813 -10.3018 -10.2214 -9.8584 -9.6449 -9.4694 -9.3552 2.4288 3.7649 3.8982 4.3314 4.8101 5.9272 6.7606 6.9295 7.8085 8.1392 8.8531 9.0640 9.7629 10.2569 21.7493 22.5568 23.1239 23.7742 24.0200 24.4582 24.5228 25.0804 25.2572 25.5923 25.7673 26.2224 26.5185 27.1378 27.6370 27.6456 28.3738 28.8697 29.2936 29.7979 30.1759 30.6018 31.2646 31.4931 31.8603 31.9798 32.9065 33.4557 33.9090 34.7896 35.7364 36.1638 37.3285 38.0950 39.2114 45.9504 47.3423 48.0451 48.2017 48.2983 48.3764 48.5215 48.5932 48.6909 48.7009 48.8151 48.9662 49.0303 49.1009 49.1795 49.2714 49.4949 49.6255 49.9111 50.5060 51.2489 52.5409 53.0159 53.4998 53.7199 54.1805 54.4227 55.1410 65.5545 67.2822 68.9154 69.4049 69.6623 70.2619 70.3593 72.9546 73.3366 74.1336 74.6258 74.7744 75.4505 77.6115 686.4836 688.8470 691.0885 692.4479 694.4230 694.6764 697.0968 -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 -0.909080 0.453108 0.448390 0.436384 -0.885399 0.462556 -0.897290 0.426310 0.425317 0.465748 -0.845709 0.428664 -0.872949 0.425882 0.450674 -0.883640 0.445408 0.431829 -0.870565 0.414764 0.449598 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 8.9091 0.5469 0.5516 0.5636 8.8854 0.5374 8.8973 0.5737 0.5747 0.5343 8.8457 0.5713 8.8729 0.5741 0.5493 8.8836 0.5546 0.5682 8.8706 0.5852 0.5504 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 -0.9091 0.4531 0.4484 0.4364 -0.8854 0.4626 -0.8973 0.4263 0.4253 0.4657 -0.8457 0.4287 -0.8729 0.4259 0.4507 -0.8836 0.4454 0.4318 -0.8706 0.4148 0.4496 1.6514 0.8210 0.8189 0.8142 1.6485 0.8092 1.6549 0.8004 0.8016 0.8098 1.6831 0.8119 1.6621 0.8008 0.8179 1.6581 0.8177 0.8250 1.6528 0.8082 0.8231 1.6514 0.8210 0.8189 0.8142 1.6485 0.8092 1.6549 0.8004 0.8016 0.8098 1.6831 0.8119 1.6621 0.8008 0.8179 1.6581 0.8177 0.8250 1.6528 0.8082 0.8231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6679 0.6969 0.2347 0.1528 0.1236 0.7542 0.6416 0.7989 0.1431 0.1644 0.7967 0.5701 0.7762 0.7987 0.6689 0.1045 0.7152 0.7403 0.1603 0.8081 0.6619 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007529652 -533.915719881482 -1.13058 0.20932 -0.92126 -1.92439 0.18875 -1.73564 0.17486 -0.12017 0.05469 1.96575 4.99653 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:-.7561,1.8561,-.6565;-.2431,2.1667,.1219;-.0878,1.5048,-1.2742;1.5948,-.0572,-1.3955;-.6992,-2.0732,-1.318;-1.2777,-1.4609,-.8019;-1.948,-.253,.1595;-2.8942,-.1051,.2029;-1.1994,-2.8778,-1.4597;-1.5307,.6155,-.1614;1.1069,.3392,-2.1274;.5441,-.378,-2.4339;1.559,-1.6471,.1131;2.188,-2.3657,.1902;.7776,-1.9988,-.3619;.1691,-.3165,2.2208;.773,-.8169,1.648;-.686,-.3931,1.7757;.6792,2.2739,1.6134;.3165,2.8349,2.2999;.5739,1.351,1.9372; 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 395.1064950960 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 2.842e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 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:-.7561,1.8561,-.6565;-.2431,2.1667,.1219;-.0878,1.5048,-1.2742;1.5948,-.0572,-1.3955;-.6992,-2.0732,-1.318;-1.2777,-1.4609,-.8019;-1.948,-.253,.1595;-2.8942,-.1051,.2029;-1.1994,-2.8778,-1.4597;-1.5307,.6155,-.1614;1.1069,.3392,-2.1274;.5441,-.378,-2.4339;1.559,-1.6471,.1131;2.188,-2.3657,.1902;.7776,-1.9988,-.3619;.1691,-.3165,2.2208;.773,-.8169,1.648;-.686,-.3931,1.7757;.6792,2.2739,1.6134;.3165,2.8349,2.2999;.5739,1.351,1.9372; -533.96645444 395.10649510 -929.07294954 -1523.45235417 594.37940463 -1064.73099781 530.76454337 2.00603264 35.000072684065 35.000072684065 70.000145368130 -35.076949125134 -3.124572932294 -38.201522057428 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 -530.5769 -530.5210 -530.3643 -530.0157 -529.7341 -529.6687 -529.5305 -30.8020 -30.4222 -30.2312 -30.0359 -29.8750 -29.5657 -29.2136 -16.9172 -16.4727 -16.1939 -15.7526 -15.7082 -15.5530 -15.3841 -13.4823 -12.7745 -12.5556 -12.2175 -11.7957 -11.7841 -11.0571 -10.4844 -10.3015 -10.2198 -9.8360 -9.6494 -9.4752 -9.3488 2.4354 3.7636 3.8963 4.3327 4.8391 5.8943 6.7937 6.9664 7.7779 8.1174 8.8462 9.0663 9.7728 10.2614 21.7259 22.5582 23.1457 23.7899 24.0025 24.4590 24.5396 25.0841 25.2559 25.5777 25.7811 26.2171 26.5362 27.1553 27.6279 27.6767 28.3626 28.8807 29.2908 29.7763 30.2373 30.6031 31.2814 31.5024 31.8605 31.9936 32.8791 33.4397 33.9034 34.8034 35.7279 36.2071 37.2645 38.1174 39.1725 45.9552 47.3518 48.0553 48.1931 48.2863 48.3799 48.5379 48.5950 48.6774 48.7108 48.8182 48.9882 49.0230 49.1028 49.1973 49.2657 49.4807 49.6345 49.9167 50.5184 51.2631 52.5109 53.0018 53.5008 53.7384 54.1551 54.4101 55.1670 65.5945 67.2369 68.8390 69.4185 69.6750 70.2792 70.3640 72.9736 73.3818 74.0219 74.5573 74.7891 75.4788 77.6572 686.4864 688.8540 691.0837 692.4574 694.4039 694.6808 697.1063 -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 -0.909308 0.452727 0.448946 0.437010 -0.884556 0.462729 -0.897770 0.426273 0.424730 0.465976 -0.846830 0.429068 -0.871993 0.425923 0.449777 -0.883034 0.444799 0.431462 -0.870290 0.414511 0.449852 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 8.9093 0.5473 0.5511 0.5630 8.8846 0.5373 8.8978 0.5737 0.5753 0.5340 8.8468 0.5709 8.8720 0.5741 0.5502 8.8830 0.5552 0.5685 8.8703 0.5855 0.5501 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 -0.9093 0.4527 0.4489 0.4370 -0.8846 0.4627 -0.8978 0.4263 0.4247 0.4660 -0.8468 0.4291 -0.8720 0.4259 0.4498 -0.8830 0.4448 0.4315 -0.8703 0.4145 0.4499 1.6513 0.8212 0.8186 0.8140 1.6498 0.8089 1.6539 0.8005 0.8020 0.8097 1.6824 0.8115 1.6636 0.8008 0.8187 1.6582 0.8184 0.8252 1.6531 0.8084 0.8227 1.6513 0.8212 0.8186 0.8140 1.6498 0.8089 1.6539 0.8005 0.8020 0.8097 1.6824 0.8115 1.6636 0.8008 0.8187 1.6582 0.8184 0.8252 1.6531 0.8084 0.8227 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6683 0.6961 0.2350 0.1527 0.1241 0.7530 0.6415 0.7994 0.1442 0.1642 0.7967 0.5697 0.7761 0.7986 0.6688 0.1049 0.7154 0.7408 0.1596 0.8083 0.6621 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007534155 -533.915694202188 -1.14284 0.21443 -0.92840 -1.94716 0.19140 -1.75576 0.23114 -0.12965 0.10149 1.98870 5.05487 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:-.7555,1.8557,-.6555;-.2415,2.1658,.1225;-.0881,1.5043,-1.2742;1.5947,-.057,-1.3973;-.6996,-2.0747,-1.3152;-1.279,-1.4577,-.8058;-1.9476,-.2529,.1613;-2.8939,-.1051,.2023;-1.2011,-2.8787,-1.4554;-1.5303,.6129,-.1667;1.1067,.34,-2.1287;.5435,-.3768,-2.4353;1.5572,-1.6487,.1173;2.189,-2.3651,.1902;.781,-1.9976,-.3675;.1681,-.3168,2.2221;.7732,-.8147,1.6486;-.6865,-.3929,1.776;.6792,2.2737,1.6146;.316,2.8344,2.301;.5744,1.3507,1.9381; 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 395.0770344704 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 2.842e-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 0.015 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:-.7555,1.8557,-.6555;-.2415,2.1658,.1225;-.0881,1.5043,-1.2742;1.5947,-.057,-1.3973;-.6996,-2.0747,-1.3152;-1.279,-1.4577,-.8058;-1.9476,-.2529,.1613;-2.8939,-.1051,.2023;-1.2011,-2.8787,-1.4554;-1.5303,.6129,-.1667;1.1067,.34,-2.1287;.5435,-.3768,-2.4353;1.5572,-1.6487,.1173;2.189,-2.3651,.1902;.781,-1.9976,-.3675;.1681,-.3168,2.2221;.7732,-.8147,1.6486;-.6865,-.3929,1.776;.6792,2.2737,1.6146;.316,2.8344,2.301;.5744,1.3507,1.9381; -533.96646454 395.07703447 -929.04349901 -1523.39097922 594.34748021 -1064.73153144 530.76506690 2.00603167 35.000071629891 35.000071629891 70.000143259782 -35.077112006845 -3.124575651326 -38.201687658171 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 -530.5734 -530.5138 -530.3663 -530.0339 -529.7221 -529.6648 -529.5341 -30.8013 -30.4211 -30.2314 -30.0507 -29.8697 -29.5610 -29.2146 -16.9175 -16.4757 -16.1931 -15.7596 -15.7146 -15.5469 -15.3861 -13.4840 -12.7738 -12.5515 -12.2230 -11.7919 -11.7864 -11.0556 -10.4808 -10.3014 -10.2208 -9.8474 -9.6455 -9.4708 -9.3501 2.4341 3.7651 3.8982 4.3331 4.8255 5.9095 6.7806 6.9535 7.7941 8.1281 8.8534 9.0693 9.7718 10.2635 21.7301 22.5605 23.1363 23.7851 24.0085 24.4611 24.5353 25.0849 25.2522 25.5831 25.7745 26.2205 26.5290 27.1466 27.6332 27.6681 28.3671 28.8794 29.2944 29.7881 30.2076 30.6058 31.2780 31.5016 31.8635 31.9914 32.8943 33.4473 33.9103 34.8000 35.7244 36.1908 37.2890 38.1042 39.1852 45.9570 47.3479 48.0487 48.2002 48.2905 48.3831 48.5306 48.5922 48.6839 48.7060 48.8189 48.9786 49.0258 49.1038 49.1899 49.2705 49.4877 49.6319 49.9153 50.5160 51.2531 52.5215 53.0044 53.5023 53.7318 54.1674 54.4177 55.1587 65.5820 67.2573 68.8806 69.4180 69.6705 70.2826 70.3590 72.9701 73.3698 74.0730 74.6011 74.7909 75.4689 77.6464 686.4899 688.8480 691.0895 692.4586 694.4221 694.6827 697.1098 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 -0.909351 0.452856 0.448826 0.436791 -0.884817 0.462604 -0.897550 0.426241 0.424880 0.465922 -0.846414 0.428951 -0.872416 0.425894 0.450134 -0.883341 0.445095 0.431691 -0.870352 0.414559 0.449798 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 8.9094 0.5471 0.5512 0.5632 8.8848 0.5374 8.8976 0.5738 0.5751 0.5341 8.8464 0.5710 8.8724 0.5741 0.5499 8.8833 0.5549 0.5683 8.8704 0.5854 0.5502 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 -0.9094 0.4529 0.4488 0.4368 -0.8848 0.4626 -0.8976 0.4262 0.4249 0.4659 -0.8464 0.4290 -0.8724 0.4259 0.4501 -0.8833 0.4451 0.4317 -0.8704 0.4146 0.4498 1.6512 0.8212 0.8186 0.8141 1.6493 0.8091 1.6544 0.8005 0.8019 0.8097 1.6827 0.8115 1.6630 0.8008 0.8185 1.6581 0.8181 0.8250 1.6531 0.8084 0.8228 1.6512 0.8212 0.8186 0.8141 1.6493 0.8091 1.6544 0.8005 0.8019 0.8097 1.6827 0.8115 1.6630 0.8008 0.8185 1.6581 0.8181 0.8250 1.6531 0.8084 0.8228 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6681 0.6963 0.2349 0.1528 0.1239 0.7532 0.6414 0.7993 0.1441 0.1645 0.7968 0.5698 0.7763 0.7986 0.6686 0.1048 0.7153 0.7406 0.1599 0.8083 0.6620 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007532929 -533.915734629539 -1.13687 0.21261 -0.92426 -1.93957 0.19064 -1.74893 0.20352 -0.12554 0.07798 1.97967 5.03192 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:-.7524,1.8542,-.6539;-.2358,2.1634,.1226;-.0877,1.5008,-1.2744;1.5925,-.0588,-1.4003;-.7004,-2.0775,-1.3122;-1.28,-1.4546,-.81;-1.9482,-.2532,.1608;-2.8945,-.1037,.1979;-1.2017,-2.8831,-1.4441;-1.5286,.6117,-.1674;1.1082,.3406,-2.1329;.5419,-.3732,-2.441;1.5555,-1.6466,.119;2.1894,-2.3614,.1895;.7832,-1.9935,-.3735;.166,-.3186,2.2248;.7729,-.8099,1.6476;-.6879,-.3922,1.7769;.6791,2.2725,1.6181;.3137,2.8328,2.3037;.5748,1.3492,1.941; 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 395.0177987282 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 2.841e-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 0.004 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:-.7524,1.8542,-.6539;-.2358,2.1634,.1226;-.0877,1.5008,-1.2744;1.5925,-.0588,-1.4003;-.7004,-2.0775,-1.3122;-1.28,-1.4546,-.81;-1.9482,-.2532,.1608;-2.8945,-.1037,.1979;-1.2017,-2.8831,-1.4441;-1.5286,.6117,-.1674;1.1082,.3406,-2.1329;.5419,-.3732,-2.441;1.5555,-1.6466,.119;2.1894,-2.3614,.1895;.7832,-1.9935,-.3735;.166,-.3186,2.2248;.7729,-.8099,1.6476;-.6879,-.3922,1.7769;.6791,2.2725,1.6181;.3137,2.8328,2.3037;.5748,1.3492,1.941; -533.96643988 395.01779873 -928.98423861 -1523.26258617 594.27834756 -1064.73088855 530.76444867 2.00603279 35.000068233541 35.000068233541 70.000136467083 -35.077036952845 -3.124557862773 -38.201594815618 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 -530.5733 -530.5119 -530.3695 -530.0542 -529.7189 -529.6671 -529.5432 -30.8013 -30.4213 -30.2336 -30.0657 -29.8699 -29.5623 -29.2205 -16.9177 -16.4795 -16.1952 -15.7718 -15.7225 -15.5475 -15.3934 -13.4883 -12.7763 -12.5497 -12.2286 -11.8018 -11.7819 -11.0612 -10.4781 -10.3037 -10.2233 -9.8598 -9.6483 -9.4726 -9.3568 2.4289 3.7641 3.8969 4.3302 4.8089 5.9162 6.7640 6.9447 7.8063 8.1323 8.8596 9.0663 9.7659 10.2606 21.7376 22.5610 23.1255 23.7821 24.0101 24.4598 24.5329 25.0808 25.2446 25.5839 25.7676 26.2230 26.5182 27.1336 27.6340 27.6650 28.3652 28.8740 29.2942 29.7852 30.1695 30.5974 31.2804 31.5038 31.8614 31.9882 32.9080 33.4477 33.9186 34.7917 35.7233 36.1722 37.3154 38.1130 39.1881 45.9566 47.3434 48.0403 48.2021 48.2945 48.3847 48.5238 48.5909 48.6874 48.7013 48.8189 48.9639 49.0238 49.1001 49.1803 49.2680 49.4920 49.6247 49.9109 50.5093 51.2305 52.5200 53.0026 53.4983 53.7275 54.1809 54.4172 55.1539 65.5725 67.2671 68.9158 69.4044 69.6633 70.2885 70.3559 72.9605 73.3636 74.1115 74.6381 74.7868 75.4483 77.6359 686.4919 688.8351 691.0969 692.4667 694.4451 694.6778 697.1093 -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 -0.909357 0.453055 0.448543 0.436668 -0.885114 0.462528 -0.897453 0.426295 0.425046 0.465742 -0.845910 0.428791 -0.872859 0.425988 0.450440 -0.883368 0.445328 0.431748 -0.870408 0.414709 0.449588 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 8.9094 0.5469 0.5515 0.5633 8.8851 0.5375 8.8975 0.5737 0.5750 0.5343 8.8459 0.5712 8.8729 0.5740 0.5496 8.8834 0.5547 0.5683 8.8704 0.5853 0.5504 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 -0.9094 0.4531 0.4485 0.4367 -0.8851 0.4625 -0.8975 0.4263 0.4250 0.4657 -0.8459 0.4288 -0.8729 0.4260 0.4504 -0.8834 0.4453 0.4317 -0.8704 0.4147 0.4496 1.6511 0.8211 0.8189 0.8144 1.6488 0.8093 1.6546 0.8004 0.8017 0.8098 1.6832 0.8114 1.6627 0.8007 0.8183 1.6583 0.8178 0.8250 1.6529 0.8083 0.8231 1.6511 0.8211 0.8189 0.8144 1.6488 0.8093 1.6546 0.8004 0.8017 0.8098 1.6832 0.8114 1.6627 0.8007 0.8183 1.6583 0.8178 0.8250 1.6529 0.8083 0.8231 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6679 0.6963 0.2349 0.1528 0.1242 0.7530 0.6413 0.7992 0.1444 0.1649 0.7967 0.5699 0.7768 0.7986 0.6679 0.1047 0.7151 0.7408 0.1602 0.8081 0.6619 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007532820 -533.915745987743 -1.13465 0.21179 -0.92286 -1.92729 0.18947 -1.73782 0.18406 -0.12200 0.06206 1.96864 5.00388 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:-.7492,1.8533,-.6525;-.2341,2.1622,.1251;-.0838,1.5015,-1.2732;1.5924,-.0619,-1.4047;-.7016,-2.0779,-1.3109;-1.2808,-1.4563,-.8064;-1.9482,-.2521,.1611;-2.8945,-.1021,.1942;-1.1999,-2.8865,-1.4358;-1.5279,.6097,-.1739;1.1069,.3408,-2.1348;.5426,-.3725,-2.4477;1.5543,-1.6418,.1164;2.1893,-2.3557,.1872;.7814,-1.9906,-.3741;.165,-.3189,2.2251;.771,-.8115,1.6479;-.6897,-.3939,1.7791;.68,2.2716,1.621;.3129,2.8327,2.3051;.5741,1.3487,1.9444; 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 395.0836073308 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 2.842e-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:-.7492,1.8533,-.6525;-.2341,2.1622,.1251;-.0838,1.5015,-1.2732;1.5924,-.0619,-1.4047;-.7016,-2.0779,-1.3109;-1.2808,-1.4563,-.8064;-1.9482,-.2521,.1611;-2.8945,-.1021,.1942;-1.1999,-2.8865,-1.4358;-1.5279,.6097,-.1739;1.1069,.3408,-2.1348;.5426,-.3725,-2.4477;1.5543,-1.6418,.1164;2.1893,-2.3557,.1872;.7814,-1.9906,-.3741;.165,-.3189,2.2251;.771,-.8115,1.6479;-.6897,-.3939,1.7791;.68,2.2716,1.621;.3129,2.8327,2.3051;.5741,1.3487,1.9444; -533.96646528 395.08360733 -929.05007261 -1523.40314825 594.35307564 -1064.73167327 530.76520799 2.00603140 35.000064207029 35.000064207029 70.000128414059 -35.077145931805 -3.124609826543 -38.201755758348 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 -530.5746 -530.5133 -530.3648 -530.0512 -529.7140 -529.6621 -529.5350 -30.8019 -30.4200 -30.2307 -30.0629 -29.8659 -29.5572 -29.2140 -16.9162 -16.4788 -16.1894 -15.7690 -15.7188 -15.5451 -15.3897 -13.4865 -12.7754 -12.5471 -12.2275 -11.7984 -11.7811 -11.0537 -10.4774 -10.3029 -10.2206 -9.8576 -9.6437 -9.4668 -9.3503 2.4323 3.7667 3.9000 4.3333 4.8066 5.9178 6.7653 6.9540 7.8070 8.1333 8.8635 9.0752 9.7727 10.2690 21.7199 22.5658 23.1270 23.7852 24.0043 24.4609 24.5367 25.0859 25.2423 25.5833 25.7715 26.2265 26.5177 27.1318 27.6391 27.6805 28.3689 28.8812 29.3011 29.7924 30.1784 30.6022 31.2847 31.5106 31.8658 31.9921 32.9111 33.4497 33.9212 34.7968 35.7058 36.1794 37.2984 38.0967 39.1802 45.9662 47.3438 48.0405 48.2045 48.2929 48.3928 48.5237 48.5883 48.6884 48.7021 48.8227 48.9688 49.0294 49.1036 49.1815 49.2771 49.4944 49.6269 49.9136 50.5167 51.2239 52.5203 52.9959 53.4985 53.7341 54.1846 54.4187 55.1561 65.5758 67.2668 68.9224 69.4182 69.6650 70.3089 70.3583 72.9625 73.3666 74.1108 74.6468 74.7919 75.4547 77.6550 686.5024 688.8280 691.1006 692.4734 694.4537 694.6810 697.1199 -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 -0.909669 0.453046 0.448804 0.436842 -0.884982 0.462426 -0.897416 0.426180 0.424886 0.465910 -0.845997 0.428734 -0.872734 0.425897 0.450329 -0.883407 0.445253 0.431861 -0.870336 0.414586 0.449789 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 8.9097 0.5470 0.5512 0.5632 8.8850 0.5376 8.8974 0.5738 0.5751 0.5341 8.8460 0.5713 8.8727 0.5741 0.5497 8.8834 0.5547 0.5681 8.8703 0.5854 0.5502 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 -0.9097 0.4530 0.4488 0.4368 -0.8850 0.4624 -0.8974 0.4262 0.4249 0.4659 -0.8460 0.4287 -0.8727 0.4259 0.4503 -0.8834 0.4453 0.4319 -0.8703 0.4146 0.4498 1.6506 0.8212 0.8186 0.8144 1.6488 0.8094 1.6547 0.8005 0.8018 0.8096 1.6830 0.8112 1.6630 0.8008 0.8184 1.6582 0.8179 0.8248 1.6531 0.8084 0.8228 1.6506 0.8212 0.8186 0.8144 1.6488 0.8094 1.6547 0.8005 0.8018 0.8096 1.6830 0.8112 1.6630 0.8008 0.8184 1.6582 0.8179 0.8248 1.6531 0.8084 0.8228 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6678 0.6961 0.2348 0.1529 0.1241 0.7524 0.6411 0.7993 0.1450 0.1651 0.7968 0.5699 0.7772 0.7986 0.6675 0.1048 0.7151 0.7409 0.1600 0.8082 0.6619 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007533189 -533.915748126519 -1.13308 0.21242 -0.92066 -1.93607 0.19145 -1.74462 0.18006 -0.12103 0.05903 1.97353 5.01631 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:-.7492,1.8533,-.6525;-.2341,2.1622,.1251;-.0838,1.5015,-1.2732;1.5924,-.0619,-1.4047;-.7016,-2.0779,-1.3109;-1.2808,-1.4563,-.8064;-1.9482,-.2521,.1611;-2.8945,-.1021,.1942;-1.1999,-2.8865,-1.4358;-1.5279,.6097,-.1739;1.1069,.3408,-2.1348;.5426,-.3725,-2.4477;1.5543,-1.6418,.1164;2.1893,-2.3557,.1872;.7814,-1.9906,-.3741;.165,-.3189,2.2251;.771,-.8115,1.6479;-.6897,-.3939,1.7791;.68,2.2716,1.621;.3129,2.8327,2.3051;.5741,1.3487,1.9444; 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 395.0836073308 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 2.842e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 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:-.7492,1.8533,-.6525;-.2341,2.1622,.1251;-.0838,1.5015,-1.2732;1.5924,-.0619,-1.4047;-.7016,-2.0779,-1.3109;-1.2808,-1.4563,-.8064;-1.9482,-.2521,.1611;-2.8945,-.1021,.1942;-1.1999,-2.8865,-1.4358;-1.5279,.6097,-.1739;1.1069,.3408,-2.1348;.5426,-.3725,-2.4477;1.5543,-1.6418,.1164;2.1893,-2.3557,.1872;.7814,-1.9906,-.3741;.165,-.3189,2.2251;.771,-.8115,1.6479;-.6897,-.3939,1.7791;.68,2.2716,1.621;.3129,2.8327,2.3051;.5741,1.3487,1.9444; -533.96646405 395.08360733 -929.05007138 -1523.40291938 594.35284799 -1064.73159975 530.76513570 2.00603153 35.000064205776 35.000064205776 70.000128411552 -35.077143719007 -3.124609679934 -38.201753398941 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 -530.5731 -530.5129 -530.3638 -530.0513 -529.7147 -529.6615 -529.5364 -30.8016 -30.4198 -30.2305 -30.0627 -29.8657 -29.5572 -29.2140 -16.9160 -16.4786 -16.1891 -15.7689 -15.7187 -15.5451 -15.3897 -13.4863 -12.7752 -12.5469 -12.2273 -11.7982 -11.7811 -11.0537 -10.4769 -10.3025 -10.2203 -9.8576 -9.6437 -9.4669 -9.3504 2.4324 3.7668 3.9000 4.3333 4.8067 5.9180 6.7654 6.9542 7.8070 8.1335 8.8636 9.0753 9.7729 10.2691 21.7200 22.5659 23.1271 23.7853 24.0044 24.4610 24.5369 25.0860 25.2423 25.5833 25.7716 26.2266 26.5178 27.1319 27.6391 27.6808 28.3690 28.8813 29.3012 29.7927 30.1785 30.6022 31.2849 31.5108 31.8660 31.9922 32.9112 33.4499 33.9213 34.7969 35.7060 36.1796 37.2984 38.0967 39.1802 45.9663 47.3440 48.0407 48.2047 48.2931 48.3930 48.5239 48.5885 48.6885 48.7023 48.8228 48.9689 49.0295 49.1037 49.1815 49.2771 49.4945 49.6269 49.9137 50.5167 51.2240 52.5205 52.9960 53.4987 53.7342 54.1847 54.4189 55.1563 65.5759 67.2669 68.9226 69.4184 69.6652 70.3089 70.3585 72.9626 73.3668 74.1108 74.6469 74.7920 75.4547 77.6552 686.5028 688.8280 691.1010 692.4737 694.4540 694.6813 697.1195 -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 -0.909694 0.453055 0.448811 0.436846 -0.884960 0.462417 -0.897403 0.426172 0.424876 0.465912 -0.846000 0.428732 -0.872730 0.425894 0.450326 -0.883421 0.445258 0.431865 -0.870328 0.414580 0.449791 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 8.9097 0.5469 0.5512 0.5632 8.8850 0.5376 8.8974 0.5738 0.5751 0.5341 8.8460 0.5713 8.8727 0.5741 0.5497 8.8834 0.5547 0.5681 8.8703 0.5854 0.5502 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 -0.9097 0.4531 0.4488 0.4368 -0.8850 0.4624 -0.8974 0.4262 0.4249 0.4659 -0.8460 0.4287 -0.8727 0.4259 0.4503 -0.8834 0.4453 0.4319 -0.8703 0.4146 0.4498 1.6506 0.8211 0.8186 0.8144 1.6488 0.8094 1.6547 0.8005 0.8018 0.8096 1.6830 0.8112 1.6630 0.8008 0.8184 1.6582 0.8179 0.8248 1.6531 0.8084 0.8228 1.6506 0.8211 0.8186 0.8144 1.6488 0.8094 1.6547 0.8005 0.8018 0.8096 1.6830 0.8112 1.6630 0.8008 0.8184 1.6582 0.8179 0.8248 1.6531 0.8084 0.8228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6678 0.6961 0.2348 0.1529 0.1241 0.7524 0.6411 0.7993 0.1450 0.1651 0.7968 0.5699 0.7772 0.7986 0.6674 0.1048 0.7151 0.7409 0.1599 0.8082 0.6619 0 1 0 2 0 9 1 18 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 12 13 12 14 12 16 15 16 15 17 15 20 18 19 18 20 -0.007533189 -533.915746904724 -1.13308 0.21245 -0.92063 -1.93607 0.19151 -1.74456 0.18006 -0.12100 0.05906 1.97346 5.01613