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:-.9089,-.3622,-2.0856;-.1096,-.9148,-1.9984;-.6184,.5528,-1.9469;1.7162,1.256,1.1835;-.606,-.4703,2.013;-1.303,-.4095,1.2863;-2.3372,-.2209,.1236;-1.8704,-.4244,-.7339;-1.0477,-.8114,2.7924;-2.5137,.7222,.0526;.9517,1.811,1.3634;.3419,1.2058,1.8151;1.4407,-1.7744,-1.6212;2.1925,-1.4069,-2.0884;1.612,-1.6151,-.6738;-.4559,2.1825,-.9577;-.3336,3.0734,-1.286;.0874,2.1082,-.1465;1.8017,-1.2211,1.0489;.9049,-1.0878,1.4264;2.2087,-1.9214,1.5626; 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 388.3918960319 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 2.894e-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:-.9089,-.3622,-2.0856;-.1096,-.9148,-1.9984;-.6184,.5528,-1.9469;1.7162,1.256,1.1835;-.606,-.4703,2.013;-1.303,-.4095,1.2863;-2.3372,-.2209,.1236;-1.8704,-.4244,-.7339;-1.0477,-.8114,2.7924;-2.5137,.7222,.0526;.9517,1.811,1.3634;.3419,1.2058,1.8151;1.4407,-1.7744,-1.6212;2.1925,-1.4069,-2.0884;1.612,-1.6151,-.6738;-.4559,2.1825,-.9577;-.3336,3.0734,-1.286;.0874,2.1082,-.1465;1.8017,-1.2211,1.0489;.9049,-1.0878,1.4264;2.2087,-1.9214,1.5626; -533.96221613 388.39189603 -922.35411217 -1510.06175667 587.70764450 -1064.74485606 530.78263993 2.00599035 34.999989816493 34.999989816493 69.999979632986 -35.081023076642 -3.124080600733 -38.205103677375 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 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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 -530.5643 -530.5340 -530.2636 -529.9023 -529.8746 -529.8596 -529.2308 -30.7826 -30.4166 -30.2877 -29.9714 -29.8074 -29.6909 -29.0683 -16.7276 -16.4391 -16.0410 -15.9408 -15.8723 -15.6129 -15.2966 -13.4618 -12.8681 -12.6909 -12.0649 -11.7478 -11.7064 -10.9684 -10.4529 -10.3480 -10.0391 -9.8472 -9.7383 -9.6255 -9.0983 2.5365 3.6934 3.9016 4.3199 4.9174 5.1479 6.5508 7.1807 7.5858 8.5414 8.7668 9.1722 9.9182 10.3740 21.9531 22.3289 23.0327 23.4238 23.7061 24.3079 24.7298 25.0697 25.2092 25.5645 25.9083 26.3276 26.7183 26.8729 27.1830 27.5964 27.8429 28.8756 29.3406 29.8646 30.3096 30.9119 31.5366 31.9066 32.0409 32.4973 33.1973 33.5010 33.6659 34.3206 34.6572 35.3343 36.2068 37.2076 38.8155 46.7850 47.2094 47.7498 48.0770 48.1668 48.3598 48.4528 48.6458 48.7322 48.7828 48.8888 49.0041 49.0118 49.0873 49.1367 49.2286 49.3906 49.6435 49.8337 50.1636 51.4546 52.5576 52.8136 53.3008 53.9669 54.2671 54.6660 55.1825 66.1339 67.6832 68.5522 69.2818 69.5105 70.0201 70.6368 73.1295 73.6129 74.8144 74.9194 75.3426 75.9397 77.3360 687.6708 688.7608 689.2751 693.9023 694.3565 695.2916 696.4449 -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 -0.901586 0.448255 0.437231 0.430321 -0.898649 0.472806 -0.878511 0.466278 0.429665 0.425559 -0.859163 0.447084 -0.864476 0.413184 0.449092 -0.886773 0.417477 0.446923 -0.879159 0.460022 0.424421 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 8.9016 0.5517 0.5628 0.5697 8.8986 0.5272 8.8785 0.5337 0.5703 0.5744 8.8592 0.5529 8.8645 0.5868 0.5509 8.8868 0.5825 0.5531 8.8792 0.5400 0.5756 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 -0.9016 0.4483 0.4372 0.4303 -0.8986 0.4728 -0.8785 0.4663 0.4297 0.4256 -0.8592 0.4471 -0.8645 0.4132 0.4491 -0.8868 0.4175 0.4469 -0.8792 0.4600 0.4244 1.6477 0.8230 0.8240 0.8079 1.6594 0.8034 1.6731 0.8112 0.7978 0.8070 1.6799 0.8149 1.6535 0.8089 0.8192 1.6231 0.8069 0.8256 1.6536 0.8100 0.8014 1.6477 0.8230 0.8240 0.8079 1.6594 0.8034 1.6731 0.8112 0.7978 0.8070 1.6799 0.8149 1.6535 0.8089 0.8192 1.6231 0.8069 0.8256 1.6536 0.8100 0.8014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6905 0.7206 0.1907 0.1318 0.1005 0.7805 0.5831 0.7939 0.1438 0.2175 0.6239 0.7901 0.7152 0.1506 0.8094 0.6842 0.1340 0.8059 0.6738 0.6601 0.8002 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007132610 -533.912880161906 1.24451 -0.15608 1.08843 0.36426 -0.11029 0.25397 1.22885 0.00376 1.23261 1.66389 4.22926 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:-.9101,-.3629,-2.0871;-.1112,-.9163,-1.9985;-.6179,.5515,-1.9479;1.7164,1.2569,1.184;-.607,-.4677,2.0121;-1.3029,-.4111,1.2839;-2.3365,-.2239,.1231;-1.8695,-.4259,-.7345;-1.0478,-.8114,2.7908;-2.5179,.7178,.0516;.9532,1.8133,1.3653;.3431,1.2089,1.8177;1.4385,-1.7745,-1.6219;2.1879,-1.4025,-2.0884;1.6092,-1.6157,-.6739;-.4544,2.1828,-.9556;-.3282,3.0728,-1.2842;.0917,2.1064,-.1467;1.8004,-1.2214,1.0478;.905,-1.0884,1.4283;2.2113,-1.9171,1.5634; 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 388.3858378276 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 2.888e-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:-.9101,-.3629,-2.0871;-.1112,-.9163,-1.9985;-.6179,.5515,-1.9479;1.7164,1.2569,1.184;-.607,-.4677,2.0121;-1.3029,-.4111,1.2839;-2.3365,-.2239,.1231;-1.8695,-.4259,-.7345;-1.0478,-.8114,2.7908;-2.5179,.7178,.0516;.9532,1.8133,1.3653;.3431,1.2089,1.8177;1.4385,-1.7745,-1.6219;2.1879,-1.4025,-2.0884;1.6092,-1.6157,-.6739;-.4544,2.1828,-.9556;-.3282,3.0728,-1.2842;.0917,2.1064,-.1467;1.8004,-1.2214,1.0478;.905,-1.0884,1.4283;2.2113,-1.9171,1.5634; -533.96217302 388.38583783 -922.34801085 -1510.04674952 587.69873867 -1064.74840982 530.78623679 2.00598346 34.999988691279 34.999988691279 69.999977382558 -35.081505919006 -3.124115958440 -38.205621877446 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 -530.5653 -530.5271 -530.2642 -529.9010 -529.8754 -529.8529 -529.2369 -30.7841 -30.4204 -30.2881 -29.9738 -29.8083 -29.6910 -29.0724 -16.7290 -16.4407 -16.0369 -15.9435 -15.8704 -15.6167 -15.2958 -13.4615 -12.8729 -12.6908 -12.0641 -11.7495 -11.7062 -10.9745 -10.4497 -10.3524 -10.0379 -9.8446 -9.7368 -9.6263 -9.1026 2.5381 3.6980 3.9045 4.3226 4.9153 5.1506 6.5493 7.1784 7.5805 8.5460 8.7640 9.1690 9.9165 10.3837 21.9485 22.3236 23.0285 23.4257 23.7054 24.3120 24.7260 25.0711 25.2086 25.5703 25.9051 26.3251 26.7221 26.8764 27.1898 27.5964 27.8461 28.8740 29.3401 29.8591 30.3002 30.9158 31.5271 31.9013 32.0391 32.4909 33.1995 33.5068 33.6815 34.3257 34.6455 35.3340 36.2054 37.1983 38.8133 46.7853 47.2113 47.7521 48.0755 48.1669 48.3628 48.4515 48.6428 48.7319 48.7814 48.8863 49.0014 49.0078 49.0869 49.1403 49.2325 49.3843 49.6420 49.8315 50.1606 51.4453 52.5505 52.8098 53.2980 53.9607 54.2671 54.6636 55.1850 66.1253 67.6913 68.5609 69.2854 69.5146 70.0265 70.6331 73.1180 73.6033 74.8316 74.9146 75.3508 75.9467 77.3850 687.6798 688.7550 689.2702 693.9133 694.3526 695.2951 696.4527 -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 -0.901324 0.448226 0.437003 0.430096 -0.898745 0.472993 -0.878634 0.466288 0.429481 0.425779 -0.858934 0.447208 -0.864424 0.413237 0.449192 -0.886687 0.417332 0.446703 -0.879163 0.459870 0.424504 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 8.9013 0.5518 0.5630 0.5699 8.8987 0.5270 8.8786 0.5337 0.5705 0.5742 8.8589 0.5528 8.8644 0.5868 0.5508 8.8867 0.5827 0.5533 8.8792 0.5401 0.5755 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 -0.9013 0.4482 0.4370 0.4301 -0.8987 0.4730 -0.8786 0.4663 0.4295 0.4258 -0.8589 0.4472 -0.8644 0.4132 0.4492 -0.8867 0.4173 0.4467 -0.8792 0.4599 0.4245 1.6480 0.8230 0.8242 0.8081 1.6592 0.8031 1.6729 0.8112 0.7980 0.8067 1.6802 0.8147 1.6538 0.8088 0.8191 1.6230 0.8069 0.8259 1.6535 0.8102 0.8013 1.6480 0.8230 0.8242 0.8081 1.6592 0.8031 1.6729 0.8112 0.7980 0.8067 1.6802 0.8147 1.6538 0.8088 0.8191 1.6230 0.8069 0.8259 1.6535 0.8102 0.8013 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6902 0.7210 0.1909 0.1322 0.1003 0.7806 0.5828 0.7941 0.1440 0.2176 0.6237 0.7901 0.7153 0.1507 0.8093 0.6841 0.1340 0.8060 0.6740 0.6601 0.8001 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007131650 -533.912880526870 1.24945 -0.15736 1.09210 0.36163 -0.11085 0.25079 1.23036 0.00276 1.23312 1.66618 4.23509 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:-.9101,-.3629,-2.0871;-.1112,-.9163,-1.9985;-.6179,.5515,-1.9479;1.7164,1.2569,1.184;-.607,-.4677,2.0121;-1.3029,-.4111,1.2839;-2.3365,-.2239,.1231;-1.8695,-.4259,-.7345;-1.0478,-.8114,2.7908;-2.5179,.7178,.0516;.9532,1.8133,1.3653;.3431,1.2089,1.8177;1.4385,-1.7745,-1.6219;2.1879,-1.4025,-2.0884;1.6092,-1.6157,-.6739;-.4544,2.1828,-.9556;-.3282,3.0728,-1.2842;.0917,2.1064,-.1467;1.8004,-1.2214,1.0478;.905,-1.0884,1.4283;2.2113,-1.9171,1.5634; 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 388.3858378276 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 2.888e-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:-.9101,-.3629,-2.0871;-.1112,-.9163,-1.9985;-.6179,.5515,-1.9479;1.7164,1.2569,1.184;-.607,-.4677,2.0121;-1.3029,-.4111,1.2839;-2.3365,-.2239,.1231;-1.8695,-.4259,-.7345;-1.0478,-.8114,2.7908;-2.5179,.7178,.0516;.9532,1.8133,1.3653;.3431,1.2089,1.8177;1.4385,-1.7745,-1.6219;2.1879,-1.4025,-2.0884;1.6092,-1.6157,-.6739;-.4544,2.1828,-.9556;-.3282,3.0728,-1.2842;.0917,2.1064,-.1467;1.8004,-1.2214,1.0478;.905,-1.0884,1.4283;2.2113,-1.9171,1.5634; 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