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:-2.2151,1.4464,.0584;-1.9787,.7728,.7438;-2.9894,1.1002,-.3875;1.0783,.9765,-1.2098;.3437,-2.4525,-1.3211;.007,2.931,-1.3475;-1.5851,-.4259,1.8185;-1.7251,-.2176,2.743;.9599,-1.1611,1.5935;1.4381,-.4016,1.2447;-.6444,-.7269,1.7493;1.0218,-1.8008,.8574;1.2027,-2.3254,-.9151;1.4595,-1.4096,-1.1372;1.8129,.3538,-.9835;2.5869,.667,-1.4526;-.1823,2.0108,-1.5372;-.9634,1.7857,-.9714; 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 284.9413133890 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 3.004e-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 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:-2.2151,1.4464,.0584;-1.9787,.7728,.7438;-2.9894,1.1002,-.3875;1.0783,.9765,-1.2098;.3437,-2.4525,-1.3211;.007,2.931,-1.3475;-1.5851,-.4259,1.8185;-1.7251,-.2176,2.743;.9599,-1.1611,1.5935;1.4381,-.4016,1.2447;-.6444,-.7269,1.7493;1.0218,-1.8008,.8574;1.2027,-2.3254,-.9151;1.4595,-1.4096,-1.1372;1.8129,.3538,-.9835;2.5869,.667,-1.4526;-.1823,2.0108,-1.5372;-.9634,1.7857,-.9714; -457.67481751 284.94131339 -742.61613090 -1198.47212847 455.85599757 -912.66177149 454.98695398 2.00590756 29.999989584319 29.999989584319 59.999979168638 -30.074203554937 -2.676737918089 -32.750941473026 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 -530.1351 -530.0542 -530.0059 -529.9500 -529.9245 -529.8454 -30.4626 -30.2099 -30.1722 -29.7519 -29.7234 -29.5129 -16.2313 -16.0523 -16.0266 -15.9713 -15.8654 -15.5585 -13.2293 -12.9326 -12.3912 -11.8357 -11.6105 -11.0466 -10.1020 -9.9188 -9.8613 -9.8532 -9.7854 -9.5716 2.9392 3.8298 4.0324 4.5801 4.8103 5.4771 7.7842 7.8001 8.1258 9.1931 9.8079 10.4800 22.3108 22.5845 23.1575 23.6059 23.8625 24.6138 24.9583 25.6988 25.8573 25.9607 26.2267 26.8762 27.1952 27.4967 27.9554 28.5281 28.8423 29.5003 31.5172 31.9383 31.9915 32.5944 33.0294 33.2649 33.5753 33.6744 34.3675 34.8587 35.7691 38.2082 46.4096 47.7254 48.2438 48.2540 48.4898 48.6592 48.6916 48.7895 48.8112 48.9060 48.9299 49.0032 49.0842 49.2348 49.5181 49.6609 49.8146 50.1583 52.1362 52.8999 53.3203 53.8175 54.1918 54.7515 66.6792 68.3944 68.8235 69.2972 69.6250 69.9893 73.5519 74.3051 75.2123 75.9672 76.7273 77.2613 686.9323 689.7627 690.9016 694.6715 695.3922 696.0477 -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 -0.883048 0.464357 0.419566 0.462617 0.413094 0.417308 -0.884546 0.420352 -0.870995 0.430369 0.460577 0.451931 -0.858850 0.445429 -0.891472 0.420079 -0.881239 0.464471 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 8.8830 0.5356 0.5804 0.5374 0.5869 0.5827 8.8845 0.5796 8.8710 0.5696 0.5394 0.5481 8.8588 0.5546 8.8915 0.5799 8.8812 0.5355 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 -0.8830 0.4644 0.4196 0.4626 0.4131 0.4173 -0.8845 0.4204 -0.8710 0.4304 0.4606 0.4519 -0.8588 0.4454 -0.8915 0.4201 -0.8812 0.4645 1.6476 0.8109 0.8038 0.8129 0.8095 0.8057 1.6438 0.8036 1.6779 0.8119 0.8153 0.8178 1.6612 0.8214 1.6393 0.8043 1.6487 0.8101 1.6476 0.8109 0.8038 0.8129 0.8095 0.8057 1.6438 0.8036 1.6779 0.8119 0.8153 0.8178 1.6612 0.8214 1.6393 0.8043 1.6487 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6388 0.8039 0.1729 0.1715 0.6386 0.1728 0.8103 0.8059 0.8033 0.6373 0.7733 0.1779 0.6891 0.1328 0.6917 0.1274 0.8029 0.6378 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 8 9 8 10 8 11 11 12 12 13 13 14 14 15 16 17 -0.005198518 -457.635229814288 -0.29288 0.01858 -0.27430 1.18769 -0.17644 1.01125 -0.46456 0.11980 -0.34476 1.10305 2.80374 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:-2.214,1.4465,.0587;-1.9779,.7724,.7437;-2.9888,1.1011,-.3868;1.0794,.9803,-1.2091;.3425,-2.4553,-1.3188;.0054,2.9325,-1.349;-1.5855,-.4268,1.8174;-1.7245,-.2197,2.7423;.96,-1.1617,1.5944;1.4396,-.4016,1.2491;-.6455,-.7291,1.7467;1.023,-1.7995,.8569;1.2022,-2.3257,-.9153;1.4563,-1.4087,-1.1349;1.8126,.3551,-.9843;2.5873,.6653,-1.4546;-.1825,2.0121,-1.5389;-.9622,1.7856,-.9718; 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 284.9058236921 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 3.004e-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 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:-2.214,1.4465,.0587;-1.9779,.7724,.7437;-2.9888,1.1011,-.3868;1.0794,.9803,-1.2091;.3425,-2.4553,-1.3188;.0054,2.9325,-1.349;-1.5855,-.4268,1.8174;-1.7245,-.2197,2.7423;.96,-1.1617,1.5944;1.4396,-.4016,1.2491;-.6455,-.7291,1.7467;1.023,-1.7995,.8569;1.2022,-2.3257,-.9153;1.4563,-1.4087,-1.1349;1.8126,.3551,-.9843;2.5873,.6653,-1.4546;-.1825,2.0121,-1.5389;-.9622,1.7856,-.9718; -457.67478911 284.90582369 -742.58061280 -1198.39985589 455.81924309 -912.66171852 454.98692942 2.00590755 29.999990103375 29.999990103375 59.999980206751 -30.074214522456 -2.676714998595 -32.750929521051 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 -530.1321 -530.0553 -530.0043 -529.9512 -529.9291 -529.8466 -30.4617 -30.2105 -30.1724 -29.7515 -29.7247 -29.5148 -16.2292 -16.0533 -16.0246 -15.9752 -15.8727 -15.5632 -13.2295 -12.9311 -12.3884 -11.8365 -11.6082 -11.0474 -10.0971 -9.9192 -9.8635 -9.8541 -9.7876 -9.5749 2.9385 3.8301 4.0311 4.5803 4.8106 5.4687 7.7850 7.7990 8.1282 9.1951 9.8063 10.4799 22.3172 22.5832 23.1591 23.6028 23.8674 24.6175 24.9583 25.6993 25.8510 25.9624 26.2249 26.8679 27.1939 27.4956 27.9547 28.5245 28.8372 29.5038 31.5093 31.9403 31.9802 32.5972 33.0335 33.2638 33.5816 33.6728 34.3625 34.8623 35.7603 38.2124 46.4035 47.7246 48.2439 48.2518 48.4876 48.6582 48.6919 48.7931 48.8090 48.9080 48.9293 49.0031 49.0797 49.2340 49.5195 49.6600 49.8149 50.1539 52.1332 52.9022 53.3217 53.8165 54.1911 54.7632 66.7023 68.4057 68.8254 69.3002 69.6112 69.9852 73.5456 74.3259 75.2142 75.9629 76.7299 77.2572 686.9251 689.7649 690.9070 694.6797 695.3923 696.0485 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 -0.883087 0.464371 0.419558 0.462548 0.413211 0.417301 -0.884521 0.420435 -0.870877 0.430296 0.460574 0.451846 -0.858971 0.445484 -0.891600 0.420076 -0.881060 0.464416 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 8.8831 0.5356 0.5804 0.5375 0.5868 0.5827 8.8845 0.5796 8.8709 0.5697 0.5394 0.5482 8.8590 0.5545 8.8916 0.5799 8.8811 0.5356 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 -0.8831 0.4644 0.4196 0.4625 0.4132 0.4173 -0.8845 0.4204 -0.8709 0.4303 0.4606 0.4518 -0.8590 0.4455 -0.8916 0.4201 -0.8811 0.4644 1.6475 0.8108 0.8038 0.8130 0.8095 0.8057 1.6439 0.8036 1.6779 0.8118 0.8153 0.8179 1.6611 0.8215 1.6389 0.8043 1.6490 0.8102 1.6475 0.8108 0.8038 0.8130 0.8095 0.8057 1.6439 0.8036 1.6779 0.8118 0.8153 0.8179 1.6611 0.8215 1.6389 0.8043 1.6490 0.8102 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6388 0.8039 0.1728 0.1715 0.6385 0.1730 0.8101 0.8059 0.8032 0.6375 0.7737 0.1778 0.6889 0.1331 0.6915 0.1276 0.8029 0.6379 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 8 9 8 10 8 11 11 12 12 13 13 14 14 15 16 17 -0.005197324 -457.635233008573 -0.29233 0.01768 -0.27465 1.18588 -0.17622 1.00965 -0.45819 0.11924 -0.33896 1.09988 2.79566 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:-2.214,1.4465,.0587;-1.9779,.7724,.7437;-2.9888,1.1011,-.3868;1.0794,.9803,-1.2091;.3425,-2.4553,-1.3188;.0054,2.9325,-1.349;-1.5855,-.4268,1.8174;-1.7245,-.2197,2.7423;.96,-1.1617,1.5944;1.4396,-.4016,1.2491;-.6455,-.7291,1.7467;1.023,-1.7995,.8569;1.2022,-2.3257,-.9153;1.4563,-1.4087,-1.1349;1.8126,.3551,-.9843;2.5873,.6653,-1.4546;-.1825,2.0121,-1.5389;-.9622,1.7856,-.9718; 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 284.9058236921 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 3.004e-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 0.023 sec Total time needed 0.028 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:-2.214,1.4465,.0587;-1.9779,.7724,.7437;-2.9888,1.1011,-.3868;1.0794,.9803,-1.2091;.3425,-2.4553,-1.3188;.0054,2.9325,-1.349;-1.5855,-.4268,1.8174;-1.7245,-.2197,2.7423;.96,-1.1617,1.5944;1.4396,-.4016,1.2491;-.6455,-.7291,1.7467;1.023,-1.7995,.8569;1.2022,-2.3257,-.9153;1.4563,-1.4087,-1.1349;1.8126,.3551,-.9843;2.5873,.6653,-1.4546;-.1825,2.0121,-1.5389;-.9622,1.7856,-.9718; 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