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:-.9059,-1.3647,1.7522;-1.0712,-1.1389,2.6679;-1.3423,-.6567,1.2031;.7808,2.2095,1.3497;-.9803,.8033,-2.8448;.6189,-1.5691,1.2369;-1.864,.5835,.2751;-1.7343,.3162,-.6522;1.6136,.2086,-.9907;2.4944,.2483,-1.3671;-1.2121,1.2959,.4019;1.6137,-.5429,-.3316;-.879,.0072,-2.321;.0396,.0226,-2.0047;.4036,2.2471,.4694;.9371,1.6324,-.0655;1.5035,-1.6858,.7948;1.482,-2.5712,.4272; 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 297.0208354704 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 2.946e-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 0.008 sec Total time needed 0.012 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:-.9059,-1.3647,1.7522;-1.0712,-1.1389,2.6679;-1.3423,-.6567,1.2031;.7808,2.2095,1.3497;-.9803,.8033,-2.8448;.6189,-1.5691,1.2369;-1.864,.5835,.2751;-1.7343,.3162,-.6522;1.6136,.2086,-.9907;2.4944,.2483,-1.3671;-1.2121,1.2959,.4019;1.6137,-.5429,-.3316;-.879,.0072,-2.321;.0396,.0226,-2.0047;.4036,2.2471,.4694;.9371,1.6324,-.0655;1.5035,-1.6858,.7948;1.482,-2.5712,.4272; -457.67853189 297.02083547 -754.69936736 -1222.52581234 467.82644498 -912.65457375 454.97604186 2.00593985 30.000006559771 30.000006559771 60.000013119541 -30.071717083918 -2.677809794752 -32.749526878669 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 -530.6322 -530.1956 -530.0504 -530.0082 -529.8655 -529.4978 -30.7561 -30.2270 -30.1023 -30.0393 -29.7241 -29.2740 -16.7092 -16.1885 -16.0772 -15.9383 -15.8341 -15.3254 -13.4250 -12.9091 -12.1652 -11.9840 -11.7841 -11.1418 -10.4563 -10.0770 -9.8783 -9.8087 -9.7423 -9.3227 2.6572 3.9422 4.0983 4.2865 4.7039 6.4318 7.4509 8.0668 8.4003 9.1127 9.7553 10.3141 22.1567 22.5514 23.2971 23.3862 24.1680 24.5326 24.9365 25.2472 26.1234 26.2273 26.6945 26.9787 27.6508 27.8832 28.2569 28.4477 29.1844 29.9966 30.8075 31.0652 31.9358 32.1695 32.8225 33.3620 33.7382 33.8718 34.1675 36.5308 36.5771 38.3625 47.2060 47.9009 48.0305 48.1184 48.2711 48.4405 48.6097 48.6639 48.7956 48.8225 48.9210 48.9722 49.1590 49.3645 49.4149 49.5840 50.0216 51.0658 52.0741 52.1467 53.2429 54.1515 54.5336 55.4795 67.4381 68.0646 68.9685 69.1096 69.6187 70.2683 73.6012 73.8734 74.7033 75.2275 76.4900 77.6025 687.6571 688.8173 691.5722 694.4599 695.3165 696.4139 -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 -0.886476 0.418084 0.462899 0.413939 0.415920 0.466928 -0.898488 0.443667 -0.888407 0.428303 0.438166 0.469157 -0.854459 0.443628 -0.858938 0.444872 -0.881582 0.422785 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 8.8865 0.5819 0.5371 0.5861 0.5841 0.5331 8.8985 0.5563 8.8884 0.5717 0.5618 0.5308 8.8545 0.5564 8.8589 0.5551 8.8816 0.5772 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 -0.8865 0.4181 0.4629 0.4139 0.4159 0.4669 -0.8985 0.4437 -0.8884 0.4283 0.4382 0.4692 -0.8545 0.4436 -0.8589 0.4449 -0.8816 0.4228 1.6425 0.8059 0.8143 0.8088 0.8069 0.8089 1.6531 0.8230 1.6690 0.7984 0.8295 0.8056 1.6625 0.8200 1.6577 0.8216 1.6560 0.8014 1.6425 0.8059 0.8143 0.8088 0.8069 0.8089 1.6531 0.8230 1.6690 0.7984 0.8295 0.8056 1.6625 0.8200 1.6577 0.8216 1.6560 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 0.8041 0.6190 0.1854 0.1942 0.8094 0.8080 0.6232 0.7057 0.7046 0.1194 0.7952 0.6053 0.1086 0.1212 0.1240 0.1969 0.7089 0.6971 0.8018 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005793778 -457.637513291749 1.56718 -0.12863 1.43855 0.04806 -0.05654 -0.00848 0.05076 -0.04028 0.01048 1.43861 3.65665 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:-.9075,-1.3648,1.7501;-1.072,-1.1454,2.6677;-1.3436,-.6518,1.2073;.7817,2.2121,1.3483;-.9797,.8031,-2.8452;.6176,-1.5722,1.237;-1.8654,.5847,.2744;-1.7335,.3148,-.6518;1.6145,.2084,-.9914;2.495,.2484,-1.3681;-1.2113,1.2951,.4029;1.6145,-.5419,-.3309;-.8796,.0071,-2.3208;.0387,.0221,-2.0038;.4044,2.2488,.4684;.9373,1.6331,-.0661;1.5027,-1.6851,.7945;1.4844,-2.5712,.428; 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 296.9750213340 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 2.944e-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 0.005 sec Total time needed 0.009 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:-.9075,-1.3648,1.7501;-1.072,-1.1454,2.6677;-1.3436,-.6518,1.2073;.7817,2.2121,1.3483;-.9797,.8031,-2.8452;.6176,-1.5722,1.237;-1.8654,.5847,.2744;-1.7335,.3148,-.6518;1.6145,.2084,-.9914;2.495,.2484,-1.3681;-1.2113,1.2951,.4029;1.6145,-.5419,-.3309;-.8796,.0071,-2.3208;.0387,.0221,-2.0038;.4044,2.2488,.4684;.9373,1.6331,-.0661;1.5027,-1.6851,.7945;1.4844,-2.5712,.428; -457.67851559 296.97502133 -754.65353693 -1222.43559645 467.78205952 -912.65259519 454.97407959 2.00594415 30.000006114623 30.000006114623 60.000012229245 -30.071478211947 -2.677773094303 -32.749251306249 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 -530.6298 -530.1982 -530.0500 -530.0072 -529.8655 -529.4938 -30.7532 -30.2261 -30.1014 -30.0388 -29.7235 -29.2714 -16.7099 -16.1841 -16.0770 -15.9359 -15.8315 -15.3258 -13.4247 -12.9047 -12.1637 -11.9815 -11.7835 -11.1424 -10.4548 -10.0771 -9.8775 -9.8078 -9.7401 -9.3233 2.6579 3.9399 4.0989 4.2875 4.6999 6.4322 7.4523 8.0667 8.3983 9.1145 9.7559 10.3143 22.1623 22.5636 23.2959 23.3897 24.1659 24.5321 24.9312 25.2509 26.1259 26.2327 26.7005 26.9738 27.6472 27.8827 28.2526 28.4497 29.1819 29.9930 30.8058 31.0636 31.9352 32.1734 32.8082 33.3504 33.7430 33.8686 34.1745 36.5301 36.5767 38.3776 47.2032 47.9025 48.0304 48.1194 48.2762 48.4435 48.6118 48.6651 48.7998 48.8245 48.9237 48.9729 49.1594 49.3654 49.4154 49.5848 50.0176 51.0685 52.0814 52.1509 53.2429 54.1492 54.5345 55.4861 67.4356 68.0685 68.9687 69.1143 69.6371 70.2827 73.6031 73.8706 74.7077 75.2014 76.4811 77.6140 687.6588 688.8182 691.5727 694.4559 695.3200 696.4188 -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 -0.886320 0.417892 0.462730 0.413946 0.415949 0.466958 -0.898298 0.443809 -0.888499 0.428293 0.438003 0.469288 -0.854391 0.443617 -0.858859 0.444786 -0.881649 0.422744 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 8.8863 0.5821 0.5373 0.5861 0.5841 0.5330 8.8983 0.5562 8.8885 0.5717 0.5620 0.5307 8.8544 0.5564 8.8589 0.5552 8.8816 0.5773 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 -0.8863 0.4179 0.4627 0.4139 0.4159 0.4670 -0.8983 0.4438 -0.8885 0.4283 0.4380 0.4693 -0.8544 0.4436 -0.8589 0.4448 -0.8816 0.4227 1.6424 0.8061 0.8144 0.8087 0.8069 0.8088 1.6532 0.8229 1.6689 0.7984 0.8296 0.8055 1.6626 0.8200 1.6577 0.8217 1.6558 0.8015 1.6424 0.8061 0.8144 0.8087 0.8069 0.8088 1.6532 0.8229 1.6689 0.7984 0.8296 0.8055 1.6626 0.8200 1.6577 0.8217 1.6558 0.8015 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8042 0.6188 0.1853 0.1945 0.8094 0.8080 0.6232 0.7055 0.7047 0.1195 0.7952 0.6053 0.1085 0.1212 0.1239 0.1967 0.7089 0.6972 0.8018 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005791318 -457.637516163779 1.57417 -0.12995 1.44422 0.04000 -0.05570 -0.01570 0.06235 -0.04289 0.01946 1.44444 3.67147 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:-.9075,-1.3648,1.7501;-1.072,-1.1454,2.6677;-1.3436,-.6518,1.2073;.7817,2.2121,1.3483;-.9797,.8031,-2.8452;.6176,-1.5722,1.237;-1.8654,.5847,.2744;-1.7335,.3148,-.6518;1.6145,.2084,-.9914;2.495,.2484,-1.3681;-1.2113,1.2951,.4029;1.6145,-.5419,-.3309;-.8796,.0071,-2.3208;.0387,.0221,-2.0038;.4044,2.2488,.4684;.9373,1.6331,-.0661;1.5027,-1.6851,.7945;1.4844,-2.5712,.428; 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 296.9750213340 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 2.944e-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 0.010 sec Total time needed 0.015 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:-.9075,-1.3648,1.7501;-1.072,-1.1454,2.6677;-1.3436,-.6518,1.2073;.7817,2.2121,1.3483;-.9797,.8031,-2.8452;.6176,-1.5722,1.237;-1.8654,.5847,.2744;-1.7335,.3148,-.6518;1.6145,.2084,-.9914;2.495,.2484,-1.3681;-1.2113,1.2951,.4029;1.6145,-.5419,-.3309;-.8796,.0071,-2.3208;.0387,.0221,-2.0038;.4044,2.2488,.4684;.9373,1.6331,-.0661;1.5027,-1.6851,.7945;1.4844,-2.5712,.428; -457.67852905 296.97502133 -754.65355038 -1222.43643236 467.78288198 -912.65346526 454.97493622 2.00594229 30.000006114860 30.000006114860 60.000012229719 -30.071502890452 -2.677773993851 -32.749276884303 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 -530.6300 -530.1992 -530.0496 -530.0069 -529.8709 -529.4960 -30.7534 -30.2267 -30.1017 -30.0387 -29.7243 -29.2724 -16.7100 -16.1846 -16.0769 -15.9360 -15.8327 -15.3265 -13.4250 -12.9054 -12.1638 -11.9819 -11.7840 -11.1432 -10.4549 -10.0775 -9.8775 -9.8095 -9.7402 -9.3242 2.6578 3.9397 4.0989 4.2875 4.6997 6.4319 7.4522 8.0666 8.3978 9.1143 9.7555 10.3136 22.1621 22.5633 23.2958 23.3895 24.1655 24.5319 24.9310 25.2502 26.1256 26.2326 26.7003 26.9736 27.6470 27.8825 28.2520 28.4494 29.1816 29.9929 30.8055 31.0634 31.9350 32.1730 32.8073 33.3499 33.7427 33.8685 34.1736 36.5295 36.5763 38.3773 47.2030 47.9020 48.0301 48.1193 48.2759 48.4432 48.6115 48.6648 48.7992 48.8242 48.9237 48.9723 49.1585 49.3651 49.4149 49.5843 50.0166 51.0682 52.0813 52.1503 53.2424 54.1484 54.5341 55.4861 67.4354 68.0686 68.9684 69.1139 69.6364 70.2822 73.6031 73.8707 74.7071 75.2008 76.4804 77.6133 687.6586 688.8159 691.5730 694.4548 695.3190 696.4162 -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 -0.886390 0.417926 0.462754 0.413945 0.415947 0.466968 -0.898323 0.443818 -0.888500 0.428295 0.438014 0.469288 -0.854386 0.443616 -0.858853 0.444784 -0.881654 0.422750 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 8.8864 0.5821 0.5372 0.5861 0.5841 0.5330 8.8983 0.5562 8.8885 0.5717 0.5620 0.5307 8.8544 0.5564 8.8589 0.5552 8.8817 0.5772 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 -0.8864 0.4179 0.4628 0.4139 0.4159 0.4670 -0.8983 0.4438 -0.8885 0.4283 0.4380 0.4693 -0.8544 0.4436 -0.8589 0.4448 -0.8817 0.4228 1.6423 0.8060 0.8144 0.8087 0.8069 0.8088 1.6532 0.8229 1.6689 0.7984 0.8296 0.8055 1.6626 0.8200 1.6577 0.8217 1.6558 0.8015 1.6423 0.8060 0.8144 0.8087 0.8069 0.8088 1.6532 0.8229 1.6689 0.7984 0.8296 0.8055 1.6626 0.8200 1.6577 0.8217 1.6558 0.8015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8042 0.6188 0.1853 0.1945 0.8094 0.8080 0.6232 0.7055 0.7047 0.1195 0.7952 0.6053 0.1085 0.1212 0.1239 0.1967 0.7089 0.6972 0.8018 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 7 12 8 9 8 11 8 13 8 15 10 14 11 16 12 13 14 15 16 17 -0.005791318 -457.637529618738 1.57417 -0.12992 1.44425 0.04000 -0.05565 -0.01565 0.06235 -0.04286 0.01949 1.44447 3.67154