Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2509,.0172,-1.3754;-1.063,-.8174,-.399;.4208,.0681,-2.318;-.7465,1.2676,-1.0599;.9099,-1.5898,-.9237;1.4097,.4266,-.3425;-.3128,1.1548,1.8985;.5739,.9355,1.5503;-1.5924,-1.1043,.3726;-1.2599,-.5161,1.0676;-.7047,1.6465,1.1595;2.1592,-.4634,.6275;1.1507,-2.4166,-.445;.3817,-2.5126,.1263;-1.4323,1.9265,-.7334;-2.1718,1.3471,-.5328;2.0212,.4731,.4558; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.0541233019 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 3.252e-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 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2509,.0172,-1.3754;-1.063,-.8174,-.399;.4208,.0681,-2.318;-.7465,1.2676,-1.0599;.9099,-1.5898,-.9237;1.4097,.4266,-.3425;-.3128,1.1548,1.8985;.5739,.9355,1.5503;-1.5924,-1.1043,.3726;-1.2599,-.5161,1.0676;-.7047,1.6465,1.1595;2.1592,-.4634,.6275;1.1507,-2.4166,-.445;.3817,-2.5126,.1263;-1.4323,1.9265,-.7334;-2.1718,1.3471,-.5328;2.0212,.4731,.4558; -457.11917903 295.05412330 -752.17330233 -1228.90922738 476.73592505 -911.57783221 454.45865318 2.00585427 29.999960027193 29.999960027193 59.999920054386 -30.007233141004 -2.677580121575 -32.684813262578 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3245 -525.2359 -525.2260 -525.1801 -525.1653 -524.2197 -25.5581 -25.2688 -25.1764 -25.0698 -24.9160 -23.0135 -11.1387 -10.9944 -10.9386 -10.8670 -10.7325 -8.7497 -7.9859 -7.7664 -7.5297 -7.2989 -6.8187 -5.3482 -5.1883 -5.1699 -5.0959 -5.0107 -4.1387 -4.0526 7.1739 8.6342 8.9772 9.6173 10.2494 11.3353 12.2489 12.8238 13.1484 13.6633 14.3626 26.5198 27.2813 27.6993 28.0862 28.9279 29.1997 30.1059 30.6026 30.6589 30.7863 31.2269 31.4088 31.6415 32.1428 32.9108 33.0419 34.4505 35.5938 35.8148 36.6323 37.5151 37.9926 38.4765 38.7585 39.8829 40.9532 42.0927 43.2172 43.8208 50.9596 52.0317 52.4616 52.8475 53.0242 53.3982 53.6162 53.6449 53.7200 53.8088 54.0099 54.2782 54.3572 54.4867 54.6006 54.7524 54.9486 55.0833 55.7793 56.1466 57.7892 59.1635 59.6726 60.1759 61.9927 71.8785 72.3889 72.6900 73.1754 73.6282 76.0957 78.1532 78.4594 79.0268 80.5553 80.9178 690.7552 694.8051 696.7367 697.7320 698.4797 701.6851 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934690 0.418705 0.358030 0.432125 0.418022 0.437232 -0.913120 0.425720 -0.925766 0.405932 0.410809 0.396918 -0.910481 0.397335 -0.899697 0.387947 -0.905022 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9347 0.5813 0.6420 0.5679 0.5820 0.5628 8.9131 0.5743 8.9258 0.5941 0.5892 0.6031 8.9105 0.6027 8.8997 0.6121 8.9050 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9347 0.4187 0.3580 0.4321 0.4180 0.4372 -0.9131 0.4257 -0.9258 0.4059 0.4108 0.3969 -0.9105 0.3973 -0.8997 0.3879 -0.9050 1.6352 0.8602 0.8454 0.8500 0.8631 0.8430 1.5961 0.8472 1.5636 0.8566 0.8517 0.8408 1.5633 0.8417 1.5933 0.8387 1.6070 1.6352 0.8602 0.8454 0.8500 0.8631 0.8430 1.5961 0.8472 1.5636 0.8566 0.8517 0.8408 1.5633 0.8417 1.5933 0.8387 1.6070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1415 0.8303 0.2180 0.1701 0.2158 0.6996 0.6246 0.6811 0.6204 0.7061 0.1072 0.7413 0.1447 0.7523 0.1127 0.7969 0.8002 0.8156 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006353779 -457.074598178302 -0.20736 0.02742 -0.17994 -0.25281 0.12643 -0.12639 -1.14426 0.60636 -0.53790 0.58111 1.47707 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2461,.016,-1.3776;-1.0655,-.8173,-.3989;.4128,.0656,-2.32;-.7174,1.285,-1.0199;.9061,-1.5948,-.9307;1.41,.4245,-.3458;-.3113,1.1735,1.9031;.5668,.9261,1.5517;-1.5948,-1.1031,.3722;-1.2553,-.5219,1.0689;-.7069,1.6395,1.15;2.1572,-.4597,.631;1.1514,-2.4158,-.4456;.3833,-2.5134,.125;-1.4458,1.9314,-.7578;-2.1614,1.3313,-.5306;2.0192,.4757,.4535; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.6348802706 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 3.251e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2461,.016,-1.3776;-1.0655,-.8173,-.3989;.4128,.0656,-2.32;-.7174,1.285,-1.0199;.9061,-1.5948,-.9307;1.41,.4245,-.3458;-.3113,1.1735,1.9031;.5668,.9261,1.5517;-1.5948,-1.1031,.3722;-1.2553,-.5219,1.0689;-.7069,1.6395,1.15;2.1572,-.4597,.631;1.1514,-2.4158,-.4456;.3833,-2.5134,.125;-1.4458,1.9314,-.7578;-2.1614,1.3313,-.5306;2.0192,.4757,.4535; -457.11866884 294.63488027 -751.75354911 -1227.99709784 476.24354873 -911.57459892 454.45593008 2.00585918 29.999972761965 29.999972761965 59.999945523930 -30.006436278000 -2.677238494877 -32.683674772876 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3198 -525.2991 -525.2550 -525.2314 -525.2236 -524.2361 -25.5920 -25.2966 -25.2098 -25.1091 -24.9737 -23.0288 -11.1532 -11.0255 -10.9958 -10.9240 -10.7565 -8.7855 -8.0162 -7.7876 -7.5587 -7.3238 -6.8539 -5.3513 -5.2231 -5.2062 -5.1561 -5.0771 -4.1638 -4.0511 7.1214 8.6204 8.9643 9.5657 10.2090 11.2442 12.2227 12.7643 13.1083 13.5715 14.3781 26.4739 27.2437 27.6446 28.0490 28.9372 29.2457 30.1084 30.5955 30.6131 30.7715 31.2429 31.3990 31.5862 32.0683 32.7603 33.0136 34.3973 35.5222 35.7507 36.6143 37.4087 37.9070 38.4209 38.8750 39.8464 40.9003 42.1053 43.3191 43.9620 50.9209 52.0130 52.3902 52.7970 53.0127 53.3543 53.5896 53.6415 53.7023 53.7729 53.9688 54.2628 54.3755 54.4266 54.5917 54.6592 54.8917 55.0080 55.7289 56.1671 57.7270 59.1168 59.5585 60.1990 61.9870 71.8610 72.2079 72.5886 73.0957 73.6312 76.0101 78.1017 78.3897 78.9770 80.6092 80.7439 690.7212 694.7729 696.5714 697.6782 698.5162 701.5267 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935911 0.419392 0.359529 0.432099 0.417853 0.436796 -0.911075 0.425037 -0.923621 0.404009 0.408117 0.397050 -0.909834 0.397123 -0.900491 0.388202 -0.904276 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9359 0.5806 0.6405 0.5679 0.5821 0.5632 8.9111 0.5750 8.9236 0.5960 0.5919 0.6030 8.9098 0.6029 8.9005 0.6118 8.9043 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9359 0.4194 0.3595 0.4321 0.4179 0.4368 -0.9111 0.4250 -0.9236 0.4040 0.4081 0.3970 -0.9098 0.3971 -0.9005 0.3882 -0.9043 1.6351 0.8601 0.8448 0.8500 0.8634 0.8435 1.5959 0.8479 1.5654 0.8575 0.8544 0.8405 1.5637 0.8416 1.5927 0.8395 1.6080 1.6351 0.8601 0.8448 0.8500 0.8634 0.8435 1.5959 0.8479 1.5654 0.8575 0.8544 0.8405 1.5637 0.8416 1.5927 0.8395 1.6080 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1434 0.8295 0.2160 0.1704 0.2156 0.6979 0.6248 0.6814 0.6209 0.7063 0.1051 0.7430 0.1452 0.7552 0.1130 0.7971 0.8008 0.8143 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006354690 -457.074387475613 -0.15881 0.02253 -0.13627 -0.31711 0.12751 -0.18960 -1.08410 0.58966 -0.49444 0.54680 1.38985 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.25,.0173,-1.3755;-1.0649,-.8149,-.3996;.4142,.0648,-2.3184;-.7364,1.2737,-1.0467;.9081,-1.5947,-.9294;1.4136,.4253,-.3449;-.3132,1.1637,1.9002;.5709,.9366,1.5522;-1.5939,-1.1032,.3708;-1.2568,-.5226,1.0687;-.7068,1.6455,1.1569;2.1582,-.4607,.632;1.1506,-2.4177,-.4467;.3831,-2.514,.1247;-1.4351,1.927,-.7396;-2.1674,1.3417,-.5322;2.0205,.475,.456; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9180488107 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 3.244e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.25,.0173,-1.3755;-1.0649,-.8149,-.3996;.4142,.0648,-2.3184;-.7364,1.2737,-1.0467;.9081,-1.5947,-.9294;1.4136,.4253,-.3449;-.3132,1.1637,1.9002;.5709,.9366,1.5522;-1.5939,-1.1032,.3708;-1.2568,-.5226,1.0687;-.7068,1.6455,1.1569;2.1582,-.4607,.632;1.1506,-2.4177,-.4467;.3831,-2.514,.1247;-1.4351,1.927,-.7396;-2.1674,1.3417,-.5322;2.0205,.475,.456; -457.11904437 294.91804881 -752.03709318 -1228.61400173 476.57690855 -911.58864682 454.46960245 2.00582975 29.999963867749 29.999963867749 59.999927735499 -30.008704154128 -2.677544567436 -32.686248721564 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3152 -525.2418 -525.2324 -525.1921 -525.1811 -524.2152 -25.5703 -25.2830 -25.1900 -25.0887 -24.9374 -23.0157 -11.1487 -11.0127 -10.9614 -10.8885 -10.7506 -8.7560 -7.9902 -7.7706 -7.5350 -7.3049 -6.8260 -5.3483 -5.1992 -5.1807 -5.1140 -5.0271 -4.1411 -4.0478 7.1646 8.6374 8.9803 9.6039 10.2401 11.3141 12.2476 12.8156 13.1406 13.6486 14.3828 26.5164 27.2757 27.6902 28.0796 28.9301 29.2170 30.1066 30.6115 30.6337 30.7854 31.2420 31.4087 31.6242 32.1217 32.8625 33.0449 34.4311 35.5712 35.7929 36.6468 37.4767 37.9678 38.4599 38.8093 39.8669 40.9338 42.1150 43.2654 43.8550 50.9564 52.0270 52.4424 52.8374 53.0183 53.3839 53.6115 53.6414 53.7094 53.7980 53.9903 54.2766 54.3629 54.4725 54.5936 54.7195 54.9307 55.0608 55.7677 56.1563 57.7741 59.1420 59.6455 60.1928 62.0000 71.8844 72.3672 72.6580 73.1599 73.6442 76.1106 78.1776 78.4566 79.0273 80.5917 80.9469 690.7542 694.8028 696.6882 697.7181 698.5009 701.6399 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935259 0.418928 0.358349 0.432431 0.417937 0.437236 -0.912954 0.425457 -0.925062 0.405339 0.410251 0.396859 -0.910230 0.397339 -0.900209 0.388224 -0.904635 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9353 0.5811 0.6417 0.5676 0.5821 0.5628 8.9130 0.5745 8.9251 0.5947 0.5897 0.6031 8.9102 0.6027 8.9002 0.6118 8.9046 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9353 0.4189 0.3583 0.4324 0.4179 0.4372 -0.9130 0.4255 -0.9251 0.4053 0.4103 0.3969 -0.9102 0.3973 -0.9002 0.3882 -0.9046 1.6350 0.8604 0.8452 0.8501 0.8633 0.8431 1.5952 0.8474 1.5641 0.8567 0.8524 0.8406 1.5633 0.8416 1.5930 0.8389 1.6073 1.6350 0.8604 0.8452 0.8501 0.8633 0.8431 1.5952 0.8474 1.5641 0.8567 0.8524 0.8406 1.5633 0.8416 1.5930 0.8389 1.6073 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1428 0.8301 0.2174 0.1700 0.2154 0.6987 0.6247 0.6817 0.6209 0.7067 0.1058 0.7416 0.1444 0.7539 0.1130 0.7974 0.8005 0.8150 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006351314 -457.074649008239 -0.19225 0.02546 -0.16680 -0.27989 0.12819 -0.15170 -1.12531 0.60088 -0.52444 0.57085 1.45098 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2509,.0163,-1.376;-1.062,-.8151,-.3996;.4111,.0627,-2.3195;-.7362,1.2736,-1.047;.9147,-1.5938,-.9259;1.4099,.4294,-.3399;-.3117,1.1674,1.9016;.5719,.9417,1.552;-1.5913,-1.1057,.3699;-1.2624,-.5204,1.0673;-.7086,1.6463,1.1582;2.1557,-.4616,.6318;1.1477,-2.4246,-.4525;.3823,-2.516,.1224;-1.4349,1.9268,-.7392;-2.1666,1.341,-.5305;2.0242,.4748,.4553; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.7508527945 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 3.244e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2509,.0163,-1.376;-1.062,-.8151,-.3996;.4111,.0627,-2.3195;-.7362,1.2736,-1.047;.9147,-1.5938,-.9259;1.4099,.4294,-.3399;-.3117,1.1674,1.9016;.5719,.9417,1.552;-1.5913,-1.1057,.3699;-1.2624,-.5204,1.0673;-.7086,1.6463,1.1582;2.1557,-.4616,.6318;1.1477,-2.4246,-.4525;.3823,-2.516,.1224;-1.4349,1.9268,-.7392;-2.1666,1.341,-.5305;2.0242,.4748,.4553; -457.11893194 294.75085279 -751.86978473 -1228.26393072 476.39414599 -911.58820234 454.46927040 2.00583023 29.999966569821 29.999966569821 59.999933139642 -30.008651504763 -2.677432879315 -32.686084384078 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3296 -525.2560 -525.2249 -525.2047 -525.1890 -524.2172 -25.5793 -25.2851 -25.2018 -25.0985 -24.9500 -23.0158 -11.1632 -11.0175 -10.9714 -10.9010 -10.7596 -8.7634 -7.9976 -7.7699 -7.5398 -7.3101 -6.8323 -5.3576 -5.2039 -5.1866 -5.1241 -5.0420 -4.1416 -4.0502 7.1519 8.6215 8.9777 9.6022 10.2234 11.3037 12.2552 12.7892 13.1390 13.6431 14.3759 26.5048 27.2770 27.6974 28.0759 28.9495 29.2086 30.1037 30.6090 30.6286 30.7896 31.2371 31.4207 31.6082 32.1096 32.8475 33.0325 34.3911 35.5572 35.7553 36.6418 37.4583 37.9546 38.4643 38.7916 39.9011 40.9192 42.1204 43.2514 43.8553 50.9479 52.0210 52.4243 52.8226 53.0157 53.3812 53.6070 53.6301 53.6994 53.7876 53.9898 54.2741 54.3550 54.4686 54.5906 54.7217 54.9210 55.0435 55.7475 56.1603 57.7514 59.1637 59.6269 60.1959 62.0280 71.8870 72.3510 72.6696 73.1365 73.6287 76.0938 78.1455 78.4700 79.0500 80.6167 80.9054 690.7386 694.8191 696.6772 697.7071 698.4817 701.6233 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935579 0.419127 0.358660 0.432256 0.418002 0.437375 -0.912670 0.425151 -0.924857 0.404945 0.410106 0.396682 -0.910489 0.397436 -0.899960 0.388155 -0.904342 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9356 0.5809 0.6413 0.5677 0.5820 0.5626 8.9127 0.5748 8.9249 0.5951 0.5899 0.6033 8.9105 0.6026 8.9000 0.6118 8.9043 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9356 0.4191 0.3587 0.4323 0.4180 0.4374 -0.9127 0.4252 -0.9249 0.4049 0.4101 0.3967 -0.9105 0.3974 -0.9000 0.3882 -0.9043 1.6348 0.8604 0.8451 0.8503 0.8634 0.8431 1.5950 0.8476 1.5641 0.8568 0.8526 0.8407 1.5628 0.8416 1.5932 0.8389 1.6074 1.6348 0.8604 0.8451 0.8503 0.8634 0.8431 1.5950 0.8476 1.5641 0.8568 0.8526 0.8407 1.5628 0.8416 1.5932 0.8389 1.6074 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1437 0.8299 0.2176 0.1696 0.2148 0.6979 0.6247 0.6819 0.6212 0.7074 0.1049 0.7416 0.1439 0.7548 0.1132 0.7977 0.8003 0.8150 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006347379 -457.074638829596 -0.20647 0.02818 -0.17829 -0.26274 0.12629 -0.13645 -1.11100 0.59729 -0.51371 0.56062 1.42499 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2512,.0171,-1.3753;-1.0586,-.8166,-.3994;.4072,.0612,-2.3196;-.7358,1.2747,-1.0458;.9118,-1.5976,-.9297;1.4144,.4278,-.342;-.3129,1.1712,1.9025;.5708,.944,1.5546;-1.593,-1.1035,.368;-1.2617,-.5221,1.0673;-.7086,1.6491,1.1581;2.1575,-.4607,.6339;1.1507,-2.4224,-.4495;.3807,-2.5216,.1175;-1.4357,1.9268,-.7383;-2.1669,1.34,-.5304;2.0236,.4752,.4566; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.7109067921 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 3.251e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2512,.0171,-1.3753;-1.0586,-.8166,-.3994;.4072,.0612,-2.3196;-.7358,1.2747,-1.0458;.9118,-1.5976,-.9297;1.4144,.4278,-.342;-.3129,1.1712,1.9025;.5708,.944,1.5546;-1.593,-1.1035,.368;-1.2617,-.5221,1.0673;-.7086,1.6491,1.1581;2.1575,-.4607,.6339;1.1507,-2.4224,-.4495;.3807,-2.5216,.1175;-1.4357,1.9268,-.7383;-2.1669,1.34,-.5304;2.0236,.4752,.4566; -457.11889672 294.71090679 -751.82980352 -1228.19390651 476.36410299 -911.58894754 454.47005082 2.00582843 29.999965975478 29.999965975478 59.999931950956 -30.008810188016 -2.677403869521 -32.686214057537 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3195 -525.2435 -525.2353 -525.1939 -525.1838 -524.2135 -25.5713 -25.2894 -25.1938 -25.0920 -24.9454 -23.0115 -11.1535 -11.0194 -10.9654 -10.8970 -10.7604 -8.7544 -7.9883 -7.7685 -7.5370 -7.3066 -6.8242 -5.3503 -5.2047 -5.1858 -5.1180 -5.0312 -4.1396 -4.0452 7.1588 8.6334 8.9796 9.5924 10.2300 11.3030 12.2483 12.7979 13.1465 13.6380 14.3759 26.5188 27.2836 27.7032 28.0770 28.9442 29.2157 30.1026 30.6036 30.6277 30.7874 31.2455 31.4130 31.6174 32.1127 32.8493 33.0428 34.3988 35.5515 35.7625 36.6584 37.4547 37.9565 38.4435 38.8006 39.8863 40.9025 42.1110 43.2447 43.8536 50.9541 52.0213 52.4311 52.8343 53.0141 53.3839 53.6092 53.6389 53.7064 53.7926 53.9881 54.2789 54.3679 54.4704 54.5932 54.7191 54.9294 55.0483 55.7549 56.1593 57.7601 59.1357 59.6320 60.2097 62.0192 71.8892 72.3516 72.6595 73.1487 73.6271 76.1019 78.1644 78.4568 79.0402 80.5899 80.9055 690.7445 694.8154 696.6551 697.6915 698.4835 701.6136 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935428 0.419010 0.358341 0.432308 0.417931 0.437448 -0.912979 0.425168 -0.925042 0.405022 0.410251 0.396886 -0.910051 0.397440 -0.900109 0.388280 -0.904476 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9354 0.5810 0.6417 0.5677 0.5821 0.5626 8.9130 0.5748 8.9250 0.5950 0.5897 0.6031 8.9101 0.6026 8.9001 0.6117 8.9045 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9354 0.4190 0.3583 0.4323 0.4179 0.4374 -0.9130 0.4252 -0.9250 0.4050 0.4103 0.3969 -0.9101 0.3974 -0.9001 0.3883 -0.9045 1.6348 0.8607 0.8453 0.8502 0.8634 0.8430 1.5945 0.8475 1.5637 0.8566 0.8525 0.8404 1.5632 0.8414 1.5933 0.8389 1.6072 1.6348 0.8607 0.8453 0.8502 0.8634 0.8430 1.5945 0.8475 1.5637 0.8566 0.8525 0.8404 1.5632 0.8414 1.5933 0.8389 1.6072 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1443 0.8301 0.2174 0.1695 0.2143 0.6974 0.6249 0.6822 0.6217 0.7078 0.1044 0.7414 0.1434 0.7552 0.1133 0.7977 0.8006 0.8148 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006343340 -457.074653218046 -0.20443 0.02955 -0.17488 -0.28531 0.12854 -0.15676 -1.12282 0.60001 -0.52281 0.57314 1.45681 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.25,.0168,-1.3739;-1.0617,-.8098,-.4022;.4032,.0593,-2.3187;-.7358,1.2752,-1.0438;.9141,-1.5983,-.9298;1.4216,.423,-.3467;-.3156,1.1761,1.9033;.5679,.9445,1.5581;-1.5909,-1.1048,.3662;-1.259,-.5264,1.0678;-.7078,1.6534,1.1565;2.1599,-.4589,.6378;1.1486,-2.4277,-.4553;.3829,-2.5214,.1185;-1.4366,1.9267,-.7376;-2.1672,1.3391,-.5303;2.0212,.4758,.4584; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.6372127525 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 3.259e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.25,.0168,-1.3739;-1.0617,-.8098,-.4022;.4032,.0593,-2.3187;-.7358,1.2752,-1.0438;.9141,-1.5983,-.9298;1.4216,.423,-.3467;-.3156,1.1761,1.9033;.5679,.9445,1.5581;-1.5909,-1.1048,.3662;-1.259,-.5264,1.0678;-.7078,1.6534,1.1565;2.1599,-.4589,.6378;1.1486,-2.4277,-.4553;.3829,-2.5214,.1185;-1.4366,1.9267,-.7376;-2.1672,1.3391,-.5303;2.0212,.4758,.4584; -457.11881146 294.63721275 -751.75602421 -1228.04912861 476.29310440 -911.58965488 454.47084342 2.00582649 29.999966065773 29.999966065773 59.999932131547 -30.008878921035 -2.677360829073 -32.686239750108 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3220 -525.2356 -525.2280 -525.2105 -525.1766 -524.2100 -25.5690 -25.2842 -25.1966 -25.0871 -24.9471 -23.0111 -11.1487 -11.0158 -10.9636 -10.8981 -10.7593 -8.7526 -7.9962 -7.7677 -7.5262 -7.3027 -6.8254 -5.3493 -5.2021 -5.1844 -5.1131 -5.0325 -4.1359 -4.0489 7.1576 8.6280 8.9783 9.5925 10.2204 11.2998 12.2506 12.7958 13.1472 13.6516 14.3527 26.5181 27.2795 27.6973 28.0751 28.9308 29.2133 30.1043 30.5871 30.6266 30.7927 31.2520 31.4154 31.6046 32.1135 32.8352 33.0525 34.3940 35.5504 35.7611 36.6893 37.4304 37.9317 38.4452 38.8019 39.8476 40.9080 42.1355 43.2590 43.8260 50.9543 52.0176 52.4358 52.8399 53.0140 53.3838 53.6115 53.6394 53.7072 53.7891 53.9715 54.2721 54.3692 54.4723 54.5959 54.7224 54.9361 55.0505 55.7568 56.1566 57.7467 59.1461 59.6302 60.1907 62.0255 71.8940 72.3409 72.6528 73.1463 73.6151 76.1026 78.1806 78.4483 79.0520 80.5105 80.9230 690.7389 694.8242 696.6649 697.6948 698.4307 701.6001 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935014 0.419246 0.358168 0.432322 0.417765 0.437420 -0.913265 0.425183 -0.924979 0.404733 0.410470 0.396530 -0.910444 0.397499 -0.900078 0.388343 -0.903897 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5808 0.6418 0.5677 0.5822 0.5626 8.9133 0.5748 8.9250 0.5953 0.5895 0.6035 8.9104 0.6025 8.9001 0.6117 8.9039 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9350 0.4192 0.3582 0.4323 0.4178 0.4374 -0.9133 0.4252 -0.9250 0.4047 0.4105 0.3965 -0.9104 0.3975 -0.9001 0.3883 -0.9039 1.6355 0.8606 0.8453 0.8502 0.8635 0.8430 1.5940 0.8473 1.5638 0.8566 0.8524 0.8403 1.5623 0.8415 1.5934 0.8389 1.6072 1.6355 0.8606 0.8453 0.8502 0.8635 0.8430 1.5940 0.8473 1.5638 0.8566 0.8524 0.8403 1.5623 0.8415 1.5934 0.8389 1.6072 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1452 0.8302 0.2174 0.1691 0.2144 0.6965 0.6248 0.6827 0.6220 0.7085 0.1036 0.7412 0.1425 0.7559 0.1134 0.7985 0.8005 0.8148 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006339754 -457.074640567026 -0.18715 0.02607 -0.16108 -0.28222 0.13130 -0.15092 -1.11589 0.59804 -0.51784 0.56292 1.43084 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2504,.0163,-1.3737;-1.0586,-.8114,-.4018;.4034,.0587,-2.3186;-.7362,1.2745,-1.0443;.9123,-1.6004,-.9317;1.4165,.427,-.3415;-.3144,1.177,1.9035;.5689,.9472,1.5568;-1.5912,-1.1038,.3653;-1.2596,-.5256,1.0672;-.709,1.6532,1.1573;2.1575,-.4605,.6367;1.1506,-2.4266,-.4536;.3825,-2.5241,.1164;-1.436,1.9266,-.7373;-2.1669,1.3394,-.5297;2.0245,.4751,.4575; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.6218949768 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 3.253e-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 -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2504,.0163,-1.3737;-1.0586,-.8114,-.4018;.4034,.0587,-2.3186;-.7362,1.2745,-1.0443;.9123,-1.6004,-.9317;1.4165,.427,-.3415;-.3144,1.177,1.9035;.5689,.9472,1.5568;-1.5912,-1.1038,.3653;-1.2596,-.5256,1.0672;-.709,1.6532,1.1573;2.1575,-.4605,.6367;1.1506,-2.4266,-.4536;.3825,-2.5241,.1164;-1.436,1.9266,-.7373;-2.1669,1.3394,-.5297;2.0245,.4751,.4575; -457.11882655 294.62189498 -751.74072152 -1228.01489555 476.27417402 -911.58960346 454.47077691 2.00582667 29.999964534872 29.999964534872 59.999929069744 -30.008855913592 -2.677350144452 -32.686206058044 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3235 -525.2421 -525.2350 -525.2019 -525.1802 -524.2113 -25.5709 -25.2894 -25.1964 -25.0891 -24.9485 -23.0118 -11.1534 -11.0182 -10.9653 -10.8975 -10.7612 -8.7550 -7.9917 -7.7677 -7.5349 -7.3063 -6.8235 -5.3525 -5.2033 -5.1875 -5.1153 -5.0344 -4.1390 -4.0467 7.1561 8.6302 8.9771 9.5888 10.2211 11.2952 12.2501 12.7889 13.1510 13.6397 14.3684 26.5196 27.2796 27.7012 28.0708 28.9492 29.2151 30.1014 30.5896 30.6239 30.7892 31.2475 31.4132 31.6126 32.1100 32.8376 33.0481 34.3847 35.5437 35.7546 36.6843 37.4375 37.9489 38.4451 38.7965 39.8845 40.8927 42.1190 43.2495 43.8415 50.9559 52.0193 52.4315 52.8339 53.0117 53.3820 53.6114 53.6375 53.7060 53.7903 53.9821 54.2744 54.3698 54.4698 54.5930 54.7185 54.9267 55.0441 55.7472 56.1562 57.7480 59.1334 59.6228 60.2073 62.0222 71.8997 72.3389 72.6499 73.1429 73.6191 76.1028 78.1626 78.4390 79.0483 80.5680 80.9106 690.7397 694.8212 696.6496 697.6797 698.4648 701.6064 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935193 0.419187 0.358292 0.432290 0.417928 0.437521 -0.913089 0.424916 -0.925082 0.404658 0.410407 0.396748 -0.910095 0.397430 -0.900042 0.388379 -0.904256 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9352 0.5808 0.6417 0.5677 0.5821 0.5625 8.9131 0.5751 8.9251 0.5953 0.5896 0.6033 8.9101 0.6026 8.9000 0.6116 8.9043 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9352 0.4192 0.3583 0.4323 0.4179 0.4375 -0.9131 0.4249 -0.9251 0.4047 0.4104 0.3967 -0.9101 0.3974 -0.9000 0.3884 -0.9043 1.6353 0.8607 0.8453 0.8503 0.8633 0.8430 1.5939 0.8476 1.5635 0.8566 0.8525 0.8404 1.5629 0.8414 1.5935 0.8389 1.6071 1.6353 0.8607 0.8453 0.8503 0.8633 0.8430 1.5939 0.8476 1.5635 0.8566 0.8525 0.8404 1.5629 0.8414 1.5935 0.8389 1.6071 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1457 0.8301 0.2174 0.1691 0.2139 0.6962 0.6249 0.6826 0.6223 0.7087 0.1034 0.7412 0.1426 0.7562 0.1135 0.7981 0.8007 0.8147 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006340168 -457.074654744754 -0.20414 0.03001 -0.17414 -0.28592 0.13050 -0.15542 -1.11726 0.59726 -0.52000 0.56998 1.44877 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2491,.016,-1.3736;-1.0524,-.8154,-.4009;.4001,.0578,-2.3188;-.7359,1.2755,-1.0438;.9152,-1.5995,-.9297;1.417,.4254,-.3416;-.3144,1.1787,1.9043;.5694,.9515,1.5579;-1.5914,-1.1027,.364;-1.2626,-.5229,1.0655;-.7105,1.6532,1.1577;2.159,-.461,.6367;1.1506,-2.4282,-.4547;.3808,-2.5266,.1128;-1.4364,1.9271,-.7371;-2.1665,1.3392,-.5284;2.0238,.4744,.4581; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.5908526026 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 3.256e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2491,.016,-1.3736;-1.0524,-.8154,-.4009;.4001,.0578,-2.3188;-.7359,1.2755,-1.0438;.9152,-1.5995,-.9297;1.417,.4254,-.3416;-.3144,1.1787,1.9043;.5694,.9515,1.5579;-1.5914,-1.1027,.364;-1.2626,-.5229,1.0655;-.7105,1.6532,1.1577;2.159,-.461,.6367;1.1506,-2.4282,-.4547;.3808,-2.5266,.1128;-1.4364,1.9271,-.7371;-2.1665,1.3392,-.5284;2.0238,.4744,.4581; -457.11881849 294.59085260 -751.70967109 -1227.95153629 476.24186520 -911.58973362 454.47091513 2.00582634 29.999965924296 29.999965924296 59.999931848592 -30.008898937150 -2.677342156778 -32.686241093928 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3206 -525.2420 -525.2413 -525.2055 -525.1747 -524.2142 -25.5708 -25.2932 -25.1972 -25.0857 -24.9510 -23.0133 -11.1538 -11.0207 -10.9656 -10.8977 -10.7635 -8.7556 -7.9928 -7.7696 -7.5344 -7.3048 -6.8232 -5.3493 -5.2098 -5.1910 -5.1119 -5.0341 -4.1410 -4.0487 7.1561 8.6307 8.9763 9.5815 10.2219 11.2989 12.2510 12.7857 13.1635 13.6389 14.3625 26.5209 27.2821 27.7037 28.0673 28.9498 29.2140 30.1024 30.5880 30.6269 30.7871 31.2498 31.4156 31.6141 32.1043 32.8414 33.0469 34.3776 35.5387 35.7504 36.6934 37.4375 37.9432 38.4342 38.8002 39.8786 40.8834 42.1296 43.2394 43.8314 50.9555 52.0175 52.4283 52.8336 53.0095 53.3877 53.6103 53.6396 53.7070 53.7861 53.9791 54.2808 54.3694 54.4672 54.5933 54.7236 54.9309 55.0419 55.7452 56.1565 57.7500 59.1291 59.6245 60.2175 62.0312 71.9052 72.3361 72.6714 73.1464 73.6179 76.0954 78.1611 78.4505 79.0692 80.5510 80.9043 690.7376 694.8354 696.6476 697.6748 698.4599 701.6094 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935169 0.419323 0.358361 0.432339 0.417808 0.437514 -0.913107 0.425053 -0.925375 0.404531 0.410310 0.396773 -0.910034 0.397496 -0.900101 0.388451 -0.904171 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9352 0.5807 0.6416 0.5677 0.5822 0.5625 8.9131 0.5749 8.9254 0.5955 0.5897 0.6032 8.9100 0.6025 8.9001 0.6115 8.9042 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9352 0.4193 0.3584 0.4323 0.4178 0.4375 -0.9131 0.4251 -0.9254 0.4045 0.4103 0.3968 -0.9100 0.3975 -0.9001 0.3885 -0.9042 1.6354 0.8608 0.8453 0.8502 0.8635 0.8430 1.5938 0.8474 1.5632 0.8566 0.8526 0.8402 1.5628 0.8413 1.5936 0.8389 1.6070 1.6354 0.8608 0.8453 0.8502 0.8635 0.8430 1.5938 0.8474 1.5632 0.8566 0.8526 0.8402 1.5628 0.8413 1.5936 0.8389 1.6070 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1464 0.8300 0.2172 0.1690 0.2136 0.6954 0.6251 0.6826 0.6225 0.7090 0.1031 0.7411 0.1421 0.7565 0.1136 0.7982 0.8007 0.8146 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006338592 -457.074653132687 -0.19788 0.03105 -0.16683 -0.28744 0.13109 -0.15635 -1.11574 0.59671 -0.51903 0.56716 1.44160 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.249,.0154,-1.3729;-1.0541,-.8111,-.4025;.3987,.0564,-2.3184;-.7363,1.2753,-1.0436;.9144,-1.601,-.931;1.4173,.4256,-.3412;-.3146,1.1817,1.905;.5683,.9506,1.5587;-1.5886,-1.1045,.3634;-1.2625,-.5236,1.0653;-.7099,1.6547,1.157;2.1587,-.4608,.6377;1.1518,-2.4281,-.4544;.3811,-2.5284,.1116;-1.4364,1.9269,-.7363;-2.1666,1.3391,-.5282;2.0243,.4745,.4582; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.5790011519 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 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.249,.0154,-1.3729;-1.0541,-.8111,-.4025;.3987,.0564,-2.3184;-.7363,1.2753,-1.0436;.9144,-1.601,-.931;1.4173,.4256,-.3412;-.3146,1.1817,1.905;.5683,.9506,1.5587;-1.5886,-1.1045,.3634;-1.2625,-.5236,1.0653;-.7099,1.6547,1.157;2.1587,-.4608,.6377;1.1518,-2.4281,-.4544;.3811,-2.5284,.1116;-1.4364,1.9269,-.7363;-2.1666,1.3391,-.5282;2.0243,.4745,.4582; -457.11880997 294.57900115 -751.69781112 -1227.92891445 476.23110332 -911.58992023 454.47111026 2.00582589 29.999966036692 29.999966036692 59.999932073385 -30.008916065248 -2.677335922473 -32.686251987721 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3274 -525.2394 -525.2363 -525.2025 -525.1741 -524.2158 -25.5704 -25.2914 -25.1970 -25.0860 -24.9491 -23.0148 -11.1551 -11.0185 -10.9644 -10.8971 -10.7625 -8.7552 -7.9944 -7.7677 -7.5318 -7.3063 -6.8221 -5.3512 -5.2054 -5.1882 -5.1123 -5.0345 -4.1419 -4.0506 7.1558 8.6288 8.9759 9.5869 10.2186 11.2958 12.2530 12.7851 13.1618 13.6400 14.3594 26.5218 27.2794 27.7057 28.0658 28.9540 29.2122 30.1072 30.5837 30.6228 30.7879 31.2505 31.4172 31.6130 32.1078 32.8327 33.0485 34.3785 35.5403 35.7500 36.7023 37.4239 37.9429 38.4380 38.7901 39.8846 40.8803 42.1257 43.2499 43.8448 50.9545 52.0163 52.4296 52.8350 53.0101 53.3836 53.6109 53.6356 53.7070 53.7892 53.9821 54.2790 54.3768 54.4694 54.5982 54.7202 54.9318 55.0412 55.7413 56.1534 57.7427 59.1347 59.6204 60.2115 62.0247 71.9218 72.3351 72.6580 73.1430 73.6111 76.0983 78.1632 78.4500 79.0681 80.5491 80.8974 690.7361 694.8358 696.6497 697.6762 698.4527 701.6067 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935125 0.419319 0.358330 0.432284 0.417860 0.437566 -0.913194 0.424908 -0.925306 0.404337 0.410351 0.396842 -0.910137 0.397603 -0.899841 0.388381 -0.904178 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9351 0.5807 0.6417 0.5677 0.5821 0.5624 8.9132 0.5751 8.9253 0.5957 0.5896 0.6032 8.9101 0.6024 8.8998 0.6116 8.9042 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9351 0.4193 0.3583 0.4323 0.4179 0.4376 -0.9132 0.4249 -0.9253 0.4043 0.4104 0.3968 -0.9101 0.3976 -0.8998 0.3884 -0.9042 1.6355 0.8608 0.8453 0.8502 0.8633 0.8430 1.5935 0.8475 1.5631 0.8567 0.8526 0.8402 1.5628 0.8413 1.5939 0.8389 1.6070 1.6355 0.8608 0.8453 0.8502 0.8633 0.8430 1.5935 0.8475 1.5631 0.8567 0.8526 0.8402 1.5628 0.8413 1.5939 0.8389 1.6070 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1470 0.8300 0.2172 0.1688 0.2133 0.6950 0.6250 0.6829 0.6228 0.7092 0.1027 0.7410 0.1420 0.7569 0.1137 0.7982 0.8006 0.8147 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006338030 -457.074654325307 -0.20812 0.03307 -0.17504 -0.28907 0.13198 -0.15709 -1.12048 0.59656 -0.52392 0.57429 1.45974 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.249,.0154,-1.3729;-1.0541,-.8111,-.4025;.3987,.0564,-2.3184;-.7363,1.2753,-1.0436;.9144,-1.601,-.931;1.4173,.4256,-.3412;-.3146,1.1817,1.905;.5683,.9506,1.5587;-1.5886,-1.1045,.3634;-1.2625,-.5236,1.0653;-.7099,1.6547,1.157;2.1587,-.4608,.6377;1.1518,-2.4281,-.4544;.3811,-2.5284,.1116;-1.4364,1.9269,-.7363;-2.1666,1.3391,-.5282;2.0243,.4745,.4582; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.5790011519 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 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.249,.0154,-1.3729;-1.0541,-.8111,-.4025;.3987,.0564,-2.3184;-.7363,1.2753,-1.0436;.9144,-1.601,-.931;1.4173,.4256,-.3412;-.3146,1.1817,1.905;.5683,.9506,1.5587;-1.5886,-1.1045,.3634;-1.2625,-.5236,1.0653;-.7099,1.6547,1.157;2.1587,-.4608,.6377;1.1518,-2.4281,-.4544;.3811,-2.5284,.1116;-1.4364,1.9269,-.7363;-2.1666,1.3391,-.5282;2.0243,.4745,.4582; -457.11880941 294.57900115 -751.69781056 -1227.92887323 476.23106267 -911.58987886 454.47106945 2.00582598 29.999966036558 29.999966036558 59.999932073116 -30.008914930323 -2.677335869623 -32.686250799945 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3280 -525.2382 -525.2365 -525.2023 -525.1741 -524.2160 -25.5703 -25.2914 -25.1969 -25.0861 -24.9489 -23.0148 -11.1552 -11.0185 -10.9641 -10.8970 -10.7625 -8.7552 -7.9944 -7.7676 -7.5316 -7.3063 -6.8221 -5.3513 -5.2053 -5.1881 -5.1123 -5.0343 -4.1419 -4.0506 7.1558 8.6287 8.9759 9.5870 10.2186 11.2959 12.2531 12.7852 13.1619 13.6400 14.3594 26.5218 27.2794 27.7058 28.0659 28.9540 29.2122 30.1072 30.5838 30.6228 30.7878 31.2505 31.4172 31.6129 32.1078 32.8328 33.0485 34.3786 35.5404 35.7500 36.7023 37.4239 37.9430 38.4380 38.7900 39.8846 40.8804 42.1256 43.2499 43.8449 50.9546 52.0163 52.4296 52.8352 53.0101 53.3837 53.6109 53.6355 53.7071 53.7894 53.9821 54.2790 54.3770 54.4694 54.5982 54.7202 54.9319 55.0413 55.7414 56.1534 57.7428 59.1348 59.6206 60.2115 62.0246 71.9218 72.3353 72.6581 73.1430 73.6110 76.0983 78.1633 78.4502 79.0681 80.5491 80.8973 690.7362 694.8359 696.6497 697.6768 698.4526 701.6066 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935128 0.419320 0.358331 0.432286 0.417863 0.437567 -0.913177 0.424900 -0.925305 0.404333 0.410345 0.396842 -0.910143 0.397606 -0.899847 0.388383 -0.904177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9351 0.5807 0.6417 0.5677 0.5821 0.5624 8.9132 0.5751 8.9253 0.5957 0.5897 0.6032 8.9101 0.6024 8.8998 0.6116 8.9042 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9351 0.4193 0.3583 0.4323 0.4179 0.4376 -0.9132 0.4249 -0.9253 0.4043 0.4103 0.3968 -0.9101 0.3976 -0.8998 0.3884 -0.9042 1.6355 0.8608 0.8453 0.8502 0.8633 0.8430 1.5935 0.8475 1.5631 0.8567 0.8526 0.8402 1.5628 0.8413 1.5939 0.8389 1.6070 1.6355 0.8608 0.8453 0.8502 0.8633 0.8430 1.5935 0.8475 1.5631 0.8567 0.8526 0.8402 1.5628 0.8413 1.5939 0.8389 1.6070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1470 0.8300 0.2172 0.1688 0.2133 0.6950 0.6250 0.6829 0.6228 0.7092 0.1027 0.7410 0.1420 0.7569 0.1137 0.7982 0.8006 0.8147 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 16 8 9 10 14 11 16 12 13 14 15 -0.006338030 -457.074653763219 -0.20812 0.03315 -0.17497 -0.28907 0.13198 -0.15709 -1.12048 0.59660 -0.52388 0.57423 1.45957