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:-1.5596,1.5113,.2575;-1.2124,1.282,1.1523;-1.8312,.6647,-.1199;1.1903,-.2959,-3.0054;.4219,2.1751,-1.2935;.1375,2.8926,-1.8624;-1.4307,-1.2295,-.9346;-.6557,-.9804,-1.4751;-.3315,2.0086,-.6544;-1.9706,-1.8079,-1.4748;.8375,-.2347,-2.1174;.7175,.7377,-1.905;2.313,-.9911,.184;2.4671,-.1301,.5803;1.9168,-.7972,-.6822;.0099,-1.8064,1.5465;-.5846,-1.8145,.7828;.8947,-1.6803,1.1546;-.5091,.6048,2.5527;-1.0895,.5216,3.3099;-.2945,-.3196,2.2714; 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 391.3242323865 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 0.013 sec Total time needed 0.018 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:-1.5596,1.5113,.2575;-1.2124,1.282,1.1523;-1.8312,.6647,-.1199;1.1903,-.2959,-3.0054;.4219,2.1751,-1.2935;.1375,2.8926,-1.8624;-1.4307,-1.2295,-.9346;-.6557,-.9804,-1.4751;-.3315,2.0086,-.6544;-1.9706,-1.8079,-1.4748;.8375,-.2347,-2.1174;.7175,.7377,-1.905;2.313,-.9911,.184;2.4671,-.1301,.5803;1.9168,-.7972,-.6822;.0099,-1.8064,1.5465;-.5846,-1.8145,.7828;.8947,-1.6803,1.1546;-.5091,.6048,2.5527;-1.0895,.5216,3.3099;-.2945,-.3196,2.2714; -533.96554409 391.32423239 -925.28977647 -1515.92135640 590.63157993 -1064.74497354 530.77942946 2.00600271 35.000056963519 35.000056963519 70.000113927039 -35.081059643066 -3.125466357667 -38.206526000733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7475 -530.5669 -530.1466 -529.9633 -529.6516 -529.6464 -529.5166 -30.8869 -30.4591 -30.1521 -30.0375 -29.7950 -29.4705 -29.2058 -17.0199 -16.5172 -16.0434 -15.8621 -15.7100 -15.4885 -15.3900 -13.5428 -12.7034 -12.5340 -12.2893 -11.7989 -11.7022 -11.0668 -10.5837 -10.3408 -10.0471 -9.7444 -9.5551 -9.4907 -9.3089 2.4678 3.7127 3.9969 4.2423 4.6474 5.9851 6.3417 7.3803 8.1424 8.5728 8.9488 9.2524 9.6016 10.4745 21.8663 22.7659 23.0886 23.3385 23.6591 24.2288 24.8101 25.2288 25.3883 25.5072 26.1971 26.4920 26.8374 26.9413 27.5164 27.7647 28.2959 28.6087 28.8859 29.7129 30.2925 30.3869 30.9759 31.4053 32.2376 32.4616 32.8437 33.2271 33.7159 34.5744 35.2634 35.8096 37.3216 38.0877 39.2984 45.7528 47.8943 48.0886 48.1526 48.2705 48.3986 48.5325 48.5641 48.7190 48.8714 48.8853 48.9636 49.0144 49.1002 49.2337 49.3381 49.5036 49.8101 49.8781 50.3821 51.4144 52.4701 53.0980 53.2266 53.4148 54.2336 54.6389 55.3313 67.1005 68.2174 68.7937 69.1512 69.7119 70.1549 70.2337 73.2348 73.8975 74.5651 75.0597 75.3385 76.2673 77.1576 686.0248 690.9769 691.3089 691.9257 694.6343 695.6254 696.6418 -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 -0.901005 0.459205 0.431473 0.430429 -0.885867 0.421070 -0.871601 0.455449 0.467112 0.426069 -0.888530 0.468499 -0.856307 0.422399 0.443837 -0.890437 0.433513 0.446472 -0.878863 0.416296 0.450787 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 8.9010 0.5408 0.5685 0.5696 8.8859 0.5789 8.8716 0.5446 0.5329 0.5739 8.8885 0.5315 8.8563 0.5776 0.5562 8.8904 0.5665 0.5535 8.8789 0.5837 0.5492 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 -0.9010 0.4592 0.4315 0.4304 -0.8859 0.4211 -0.8716 0.4554 0.4671 0.4261 -0.8885 0.4685 -0.8563 0.4224 0.4438 -0.8904 0.4335 0.4465 -0.8789 0.4163 0.4508 1.6479 0.8163 0.8227 0.7973 1.6463 0.8040 1.6653 0.8118 0.8081 0.8004 1.6683 0.8048 1.6678 0.8025 0.8203 1.6567 0.8251 0.8215 1.6459 0.8071 0.8246 1.6479 0.8163 0.8227 0.7973 1.6463 0.8040 1.6653 0.8118 0.8081 0.8004 1.6683 0.8048 1.6678 0.8025 0.8203 1.6567 0.8251 0.8215 1.6459 0.8071 0.8246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6532 0.7466 0.2007 0.1638 0.7934 0.8023 0.6080 0.2018 0.6764 0.7983 0.1298 0.5980 0.1098 0.8022 0.7090 0.1276 0.7351 0.6960 0.1806 0.8067 0.6422 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007289038 -533.915421117408 -0.67595 0.13744 -0.53851 0.18487 -0.02976 0.15512 -1.92966 0.10507 -1.82458 1.90870 4.85154 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:-1.5595,1.5112,.2567;-1.2138,1.2812,1.1517;-1.8307,.6646,-.1209;1.19,-.2973,-3.0052;.4212,2.1766,-1.2947;.1352,2.892,-1.8644;-1.4299,-1.2295,-.9329;-.6568,-.9774,-1.4746;-.3329,2.0087,-.6571;-1.972,-1.8049,-1.4739;.8389,-.233,-2.1158;.7165,.7394,-1.9064;2.3107,-.9922,.1855;2.472,-.1338,.5834;1.918,-.7928,-.6803;.0098,-1.8092,1.5469;-.5842,-1.8164,.7831;.8946,-1.6813,1.1556;-.5071,.6037,2.5513;-1.0877,.5226,3.309;-.2956,-.3214,2.2706; 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 391.3582299588 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 2.887e-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:-1.5595,1.5112,.2567;-1.2138,1.2812,1.1517;-1.8307,.6646,-.1209;1.19,-.2973,-3.0052;.4212,2.1766,-1.2947;.1352,2.892,-1.8644;-1.4299,-1.2295,-.9329;-.6568,-.9774,-1.4746;-.3329,2.0087,-.6571;-1.972,-1.8049,-1.4739;.8389,-.233,-2.1158;.7165,.7394,-1.9064;2.3107,-.9922,.1855;2.472,-.1338,.5834;1.918,-.7928,-.6803;.0098,-1.8092,1.5469;-.5842,-1.8164,.7831;.8946,-1.6813,1.1556;-.5071,.6037,2.5513;-1.0877,.5226,3.309;-.2956,-.3214,2.2706; -533.96556245 391.35822996 -925.32379241 -1515.99179040 590.66799798 -1064.74888060 530.78331815 2.00599537 35.000056124721 35.000056124721 70.000112249441 -35.081564576996 -3.125513332477 -38.207077909473 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7509 -530.5664 -530.1442 -529.9542 -529.6497 -529.6458 -529.5075 -30.8855 -30.4603 -30.1548 -30.0380 -29.7945 -29.4700 -29.2030 -17.0196 -16.5206 -16.0451 -15.8641 -15.7047 -15.4878 -15.3846 -13.5382 -12.7012 -12.5360 -12.2873 -11.7990 -11.6991 -11.0655 -10.5829 -10.3420 -10.0479 -9.7411 -9.5544 -9.4897 -9.3030 2.4697 3.7131 3.9989 4.2457 4.6480 5.9877 6.3522 7.3836 8.1434 8.5789 8.9619 9.2580 9.6067 10.4783 21.8693 22.7683 23.0866 23.3392 23.6642 24.2305 24.8120 25.2285 25.3939 25.5117 26.1960 26.4937 26.8451 26.9443 27.5209 27.7781 28.2993 28.6171 28.8865 29.7231 30.2906 30.3949 30.9851 31.4010 32.2419 32.4626 32.8386 33.2344 33.7152 34.5750 35.2636 35.8107 37.3216 38.0891 39.3032 45.7582 47.8955 48.0895 48.1575 48.2706 48.3972 48.5340 48.5653 48.7200 48.8660 48.8840 48.9629 49.0163 49.1036 49.2378 49.3400 49.5058 49.8155 49.8773 50.3856 51.4283 52.4680 53.1042 53.2296 53.4260 54.2382 54.6481 55.3250 67.1326 68.2358 68.8160 69.1418 69.7241 70.1488 70.2309 73.2358 73.9322 74.5922 75.0667 75.3308 76.2634 77.1713 686.0267 690.9878 691.3194 691.9308 694.6415 695.6381 696.6494 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 -0.900942 0.459123 0.431345 0.430323 -0.885629 0.420982 -0.871490 0.455352 0.467047 0.426077 -0.888395 0.468471 -0.856448 0.422411 0.444016 -0.890572 0.433562 0.446678 -0.878754 0.416157 0.450686 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 8.9009 0.5409 0.5687 0.5697 8.8856 0.5790 8.8715 0.5446 0.5330 0.5739 8.8884 0.5315 8.8564 0.5776 0.5560 8.8906 0.5664 0.5533 8.8788 0.5838 0.5493 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 -0.9009 0.4591 0.4313 0.4303 -0.8856 0.4210 -0.8715 0.4554 0.4670 0.4261 -0.8884 0.4685 -0.8564 0.4224 0.4440 -0.8906 0.4336 0.4467 -0.8788 0.4162 0.4507 1.6479 0.8164 0.8229 0.7974 1.6466 0.8040 1.6654 0.8119 0.8082 0.8004 1.6683 0.8048 1.6676 0.8025 0.8201 1.6567 0.8250 0.8213 1.6459 0.8072 0.8248 1.6479 0.8164 0.8229 0.7974 1.6466 0.8040 1.6654 0.8119 0.8082 0.8004 1.6683 0.8048 1.6676 0.8025 0.8201 1.6567 0.8250 0.8213 1.6459 0.8072 0.8248 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6534 0.7466 0.2006 0.1638 0.7935 0.8024 0.6082 0.2019 0.6765 0.7983 0.1299 0.5979 0.1098 0.8022 0.7089 0.1276 0.7352 0.6958 0.1808 0.8068 0.6422 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007288374 -533.915425405563 -0.67915 0.13911 -0.54004 0.18968 -0.03010 0.15957 -1.93424 0.10488 -1.82937 1.91408 4.86519 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:-1.5595,1.5112,.2567;-1.2138,1.2812,1.1517;-1.8307,.6646,-.1209;1.19,-.2973,-3.0052;.4212,2.1766,-1.2947;.1352,2.892,-1.8644;-1.4299,-1.2295,-.9329;-.6568,-.9774,-1.4746;-.3329,2.0087,-.6571;-1.972,-1.8049,-1.4739;.8389,-.233,-2.1158;.7165,.7394,-1.9064;2.3107,-.9922,.1855;2.472,-.1338,.5834;1.918,-.7928,-.6803;.0098,-1.8092,1.5469;-.5842,-1.8164,.7831;.8946,-1.6813,1.1556;-.5071,.6037,2.5513;-1.0877,.5226,3.309;-.2956,-.3214,2.2706; 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 391.3582299588 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 2.887e-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:-1.5595,1.5112,.2567;-1.2138,1.2812,1.1517;-1.8307,.6646,-.1209;1.19,-.2973,-3.0052;.4212,2.1766,-1.2947;.1352,2.892,-1.8644;-1.4299,-1.2295,-.9329;-.6568,-.9774,-1.4746;-.3329,2.0087,-.6571;-1.972,-1.8049,-1.4739;.8389,-.233,-2.1158;.7165,.7394,-1.9064;2.3107,-.9922,.1855;2.472,-.1338,.5834;1.918,-.7928,-.6803;.0098,-1.8092,1.5469;-.5842,-1.8164,.7831;.8946,-1.6813,1.1556;-.5071,.6037,2.5513;-1.0877,.5226,3.309;-.2956,-.3214,2.2706; -533.96557004 391.35822996 -925.32380000 -1515.99208834 590.66828834 -1064.74936499 530.78379495 2.00599448 35.000056123124 35.000056123124 70.000112246249 -35.081578450467 -3.125513886542 -38.207092337009 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 -530.7466 -530.5676 -530.1464 -529.9596 -529.6519 -529.6434 -529.5070 -30.8846 -30.4605 -30.1553 -30.0389 -29.7946 -29.4704 -29.2029 -17.0189 -16.5206 -16.0457 -15.8653 -15.7043 -15.4881 -15.3844 -13.5378 -12.7011 -12.5363 -12.2876 -11.7991 -11.6995 -11.0656 -10.5820 -10.3422 -10.0484 -9.7424 -9.5550 -9.4893 -9.3028 2.4698 3.7131 3.9989 4.2453 4.6479 5.9874 6.3520 7.3838 8.1434 8.5787 8.9620 9.2582 9.6068 10.4782 21.8694 22.7682 23.0864 23.3393 23.6642 24.2305 24.8118 25.2285 25.3939 25.5115 26.1960 26.4931 26.8448 26.9440 27.5208 27.7780 28.2991 28.6173 28.8861 29.7231 30.2911 30.3948 30.9845 31.4016 32.2423 32.4624 32.8384 33.2338 33.7156 34.5748 35.2633 35.8108 37.3213 38.0890 39.3031 45.7582 47.8963 48.0904 48.1572 48.2705 48.3970 48.5338 48.5651 48.7195 48.8657 48.8837 48.9629 49.0153 49.1037 49.2378 49.3400 49.5059 49.8158 49.8767 50.3854 51.4280 52.4682 53.1045 53.2292 53.4260 54.2383 54.6483 55.3248 67.1320 68.2355 68.8157 69.1419 69.7240 70.1491 70.2314 73.2357 73.9314 74.5923 75.0669 75.3308 76.2636 77.1712 686.0265 690.9877 691.3175 691.9297 694.6418 695.6386 696.6488 -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 -0.900972 0.459131 0.431357 0.430296 -0.885662 0.420995 -0.871510 0.455354 0.467061 0.426084 -0.888328 0.468456 -0.856524 0.422444 0.444042 -0.890570 0.433563 0.446686 -0.878717 0.416140 0.450673 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 8.9010 0.5409 0.5686 0.5697 8.8857 0.5790 8.8715 0.5446 0.5329 0.5739 8.8883 0.5315 8.8565 0.5776 0.5560 8.8906 0.5664 0.5533 8.8787 0.5839 0.5493 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 -0.9010 0.4591 0.4314 0.4303 -0.8857 0.4210 -0.8715 0.4554 0.4671 0.4261 -0.8883 0.4685 -0.8565 0.4224 0.4440 -0.8906 0.4336 0.4467 -0.8787 0.4161 0.4507 1.6479 0.8164 0.8229 0.7974 1.6466 0.8040 1.6654 0.8119 0.8081 0.8004 1.6683 0.8048 1.6675 0.8024 0.8201 1.6567 0.8250 0.8213 1.6459 0.8072 0.8248 1.6479 0.8164 0.8229 0.7974 1.6466 0.8040 1.6654 0.8119 0.8081 0.8004 1.6683 0.8048 1.6675 0.8024 0.8201 1.6567 0.8250 0.8213 1.6459 0.8072 0.8248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6534 0.7466 0.2006 0.1638 0.7935 0.8024 0.6082 0.2019 0.6764 0.7983 0.1299 0.5979 0.1098 0.8022 0.7089 0.1276 0.7352 0.6958 0.1808 0.8068 0.6422 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007288374 -533.915432994465 -0.67915 0.13916 -0.53999 0.18968 -0.03014 0.15954 -1.93424 0.10490 -1.82934 1.91404 4.86510