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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8595,-1.5705,.7138;-1.2144,-2.403,1.0309;.1335,-1.6387,.7759;-.1126,3.1288,.0244;-1.3192,-.0619,1.5058;1.3712,1.1563,-.67;-.825,-.2996,-1.9791;-.9976,-.8253,-1.1864;1.7545,-1.5326,.7544;2.2393,-2.2764,.3933;-1.0187,.6063,-1.716;1.8902,-.7846,.1137;-1.5441,.8589,1.7526;-2.4843,.943,1.5847;-.1771,2.1919,-.162;-.6373,1.7855,.6042;1.803,.3794,-1.0634;1.1035,.0356,-1.6443; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.6892022157 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 3.105e-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 0.005 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8595,-1.5705,.7138;-1.2144,-2.403,1.0309;.1335,-1.6387,.7759;-.1126,3.1288,.0244;-1.3192,-.0619,1.5058;1.3712,1.1563,-.67;-.825,-.2996,-1.9791;-.9976,-.8253,-1.1864;1.7545,-1.5326,.7544;2.2393,-2.2764,.3933;-1.0187,.6063,-1.716;1.8902,-.7846,.1137;-1.5441,.8589,1.7526;-2.4843,.943,1.5847;-.1771,2.1919,-.162;-.6373,1.7855,.6042;1.803,.3794,-1.0634;1.1035,.0356,-1.6443; -457.67786504 298.68920222 -756.36706726 -1225.80091628 469.43384902 -912.63461074 454.95674570 2.00598105 30.000054015890 30.000054015890 60.000108031780 -30.066539388357 -2.676004350331 -32.742543738688 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.5757 -530.3002 -530.0748 -530.0725 -529.7918 -529.6982 -30.7237 -30.3575 -30.1365 -29.8984 -29.7908 -29.4518 -16.7097 -16.2978 -16.0902 -15.9315 -15.6159 -15.3673 -13.3807 -12.9743 -12.1351 -12.0790 -11.7967 -11.1963 -10.4429 -10.1601 -9.9882 -9.9240 -9.6673 -9.4017 2.5686 3.7203 4.1003 4.4613 5.1666 6.2814 7.2828 7.5637 8.3944 8.7898 9.3295 9.8659 22.0445 22.6162 23.4775 23.6352 24.0444 24.4198 25.0736 25.3880 25.7666 26.3201 26.7692 27.0671 27.3788 27.9213 28.4085 28.5863 28.7225 29.7407 31.0258 31.1786 31.7623 32.1839 32.3138 32.9095 34.0842 34.3312 35.3633 35.7460 37.4517 38.3980 46.4306 47.4746 48.0614 48.0783 48.3315 48.3843 48.6214 48.6830 48.7315 48.8500 48.9659 49.0237 49.2246 49.2541 49.4544 49.7438 50.1292 50.4287 52.4367 52.6312 53.4401 53.6469 54.4410 54.9821 66.0024 67.5219 68.0013 69.3403 69.8705 70.0934 73.2451 73.6768 74.1298 74.8400 75.1464 76.4219 687.0332 688.7310 691.5837 693.7697 694.3621 695.9130 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.888197 0.427179 0.467516 0.421002 0.456907 0.444946 -0.859126 0.430259 -0.875761 0.419435 0.422955 0.462002 -0.862069 0.416528 -0.887793 0.452395 -0.883741 0.435563 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8882 0.5728 0.5325 0.5790 0.5431 0.5551 8.8591 0.5697 8.8758 0.5806 0.5770 0.5380 8.8621 0.5835 8.8878 0.5476 8.8837 0.5644 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 1.0000 -0.8882 0.4272 0.4675 0.4210 0.4569 0.4449 -0.8591 0.4303 -0.8758 0.4194 0.4230 0.4620 -0.8621 0.4165 -0.8878 0.4524 -0.8837 0.4356 1.6651 0.7996 0.8074 0.8045 0.8124 0.8186 1.6585 0.8275 1.6587 0.8048 0.8191 0.8131 1.6662 0.8063 1.6358 0.8198 1.6704 0.8275 1.6651 0.7996 0.8074 0.8045 0.8124 0.8186 1.6585 0.8275 1.6587 0.8048 0.8191 0.8131 1.6662 0.8063 1.6358 0.8198 1.6704 0.8275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7963 0.6099 0.1385 0.1936 0.8026 0.6737 0.1031 0.7169 0.7417 0.7781 0.1095 0.8039 0.6275 0.1865 0.8067 0.1557 0.6623 0.7209 0 1 0 2 0 4 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005946438 -457.636453835512 -1.12343 0.16193 -0.96150 -0.32410 -0.03030 -0.35440 0.65227 0.00464 0.65692 1.21722 3.09392 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8602,-1.571,.7125;-1.2142,-2.4032,1.0299;.1333,-1.638,.7733;-.1099,3.1295,.0249;-1.321,-.063,1.5041;1.3721,1.1542,-.6691;-.8256,-.2997,-1.9794;-.9948,-.8269,-1.187;1.7536,-1.5309,.7552;2.2383,-2.2753,.3949;-1.0198,.6046,-1.7144;1.8902,-.7845,.1124;-1.5424,.8585,1.7514;-2.4839,.9442,1.5921;-.1784,2.193,-.1627;-.6417,1.7872,.6019;1.8051,.3792,-1.0641;1.1046,.0355,-1.6434; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.6829327815 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 3.101e-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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8602,-1.571,.7125;-1.2142,-2.4032,1.0299;.1333,-1.638,.7733;-.1099,3.1295,.0249;-1.321,-.063,1.5041;1.3721,1.1542,-.6691;-.8256,-.2997,-1.9794;-.9948,-.8269,-1.187;1.7536,-1.5309,.7552;2.2383,-2.2753,.3949;-1.0198,.6046,-1.7144;1.8902,-.7845,.1124;-1.5424,.8585,1.7514;-2.4839,.9442,1.5921;-.1784,2.193,-.1627;-.6417,1.7872,.6019;1.8051,.3792,-1.0641;1.1046,.0355,-1.6434; -457.67783816 298.68293278 -756.36077094 -1225.78483397 469.42406304 -912.63684373 454.95900557 2.00597599 30.000052837153 30.000052837153 60.000105674305 -30.066824443022 -2.676019787090 -32.742844230112 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.5746 -530.3002 -530.0797 -530.0694 -529.7864 -529.7057 -30.7254 -30.3572 -30.1394 -29.8990 -29.7912 -29.4609 -16.7131 -16.2988 -16.0900 -15.9311 -15.6178 -15.3693 -13.3805 -12.9754 -12.1348 -12.0827 -11.7975 -11.2009 -10.4427 -10.1570 -9.9912 -9.9231 -9.6692 -9.4084 2.5698 3.7212 4.0982 4.4594 5.1719 6.2805 7.2896 7.5659 8.3940 8.7917 9.3340 9.8641 22.0444 22.6177 23.4777 23.6438 24.0461 24.4206 25.0716 25.3868 25.7767 26.3141 26.7767 27.0648 27.3816 27.9207 28.4095 28.5876 28.7177 29.7457 31.0202 31.1723 31.7501 32.1809 32.3103 32.9122 34.0841 34.3319 35.3837 35.7468 37.4705 38.4125 46.4313 47.4794 48.0627 48.0766 48.3310 48.3821 48.6172 48.6837 48.7261 48.8525 48.9613 49.0269 49.2228 49.2534 49.4492 49.7358 50.1321 50.4240 52.4355 52.6314 53.4376 53.6399 54.4471 54.9855 66.0196 67.5252 68.0275 69.3457 69.8802 70.1068 73.2705 73.6623 74.1254 74.8439 75.1789 76.4269 687.0319 688.7353 691.6033 693.7758 694.3761 695.9220 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.888245 0.427247 0.467446 0.420944 0.456971 0.444859 -0.859204 0.430195 -0.875589 0.419387 0.423047 0.461877 -0.862202 0.416588 -0.887959 0.452469 -0.883280 0.435449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8882 0.5728 0.5326 0.5791 0.5430 0.5551 8.8592 0.5698 8.8756 0.5806 0.5770 0.5381 8.8622 0.5834 8.8880 0.5475 8.8833 0.5646 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 1.0000 -0.8882 0.4272 0.4674 0.4209 0.4570 0.4449 -0.8592 0.4302 -0.8756 0.4194 0.4230 0.4619 -0.8622 0.4166 -0.8880 0.4525 -0.8833 0.4354 1.6651 0.7996 0.8075 0.8045 0.8124 0.8187 1.6584 0.8276 1.6590 0.8048 0.8190 0.8132 1.6660 0.8062 1.6354 0.8197 1.6709 0.8277 1.6651 0.7996 0.8075 0.8045 0.8124 0.8187 1.6584 0.8276 1.6590 0.8048 0.8190 0.8132 1.6660 0.8062 1.6354 0.8197 1.6709 0.8277 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7962 0.6096 0.1386 0.1939 0.8027 0.6735 0.1029 0.7172 0.7416 0.7780 0.1095 0.8040 0.6273 0.1868 0.8066 0.1558 0.6622 0.7211 0 1 0 2 0 4 2 8 3 14 4 12 5 14 5 16 6 7 6 10 6 17 8 9 8 11 11 16 12 13 12 15 14 15 16 17 -0.005946113 -457.636455110621 -1.12464 0.16304 -0.96159 -0.32788 -0.03023 -0.35811 0.66076 0.00416 0.66492 1.22271 3.10788 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8602,-1.571,.7125;-1.2142,-2.4032,1.0299;.1333,-1.638,.7733;-.1099,3.1295,.0249;-1.321,-.063,1.5041;1.3721,1.1542,-.6691;-.8256,-.2997,-1.9794;-.9948,-.8269,-1.187;1.7536,-1.5309,.7552;2.2383,-2.2753,.3949;-1.0198,.6046,-1.7144;1.8902,-.7845,.1124;-1.5424,.8585,1.7514;-2.4839,.9442,1.5921;-.1784,2.193,-.1627;-.6417,1.7872,.6019;1.8051,.3792,-1.0641;1.1046,.0355,-1.6434; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.6829327815 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 3.101e-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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.8602,-1.571,.7125;-1.2142,-2.4032,1.0299;.1333,-1.638,.7733;-.1099,3.1295,.0249;-1.321,-.063,1.5041;1.3721,1.1542,-.6691;-.8256,-.2997,-1.9794;-.9948,-.8269,-1.187;1.7536,-1.5309,.7552;2.2383,-2.2753,.3949;-1.0198,.6046,-1.7144;1.8902,-.7845,.1124;-1.5424,.8585,1.7514;-2.4839,.9442,1.5921;-.1784,2.193,-.1627;-.6417,1.7872,.6019;1.8051,.3792,-1.0641;1.1046,.0355,-1.6434; 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