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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0107,.9146,-.3242;-.0158,.9963,-1.7887;1.7056,1.553,-.5009;-.3751,1.4312,.2871;.7435,-.8254,-.8584;1.502,.0953,1.0017;-1.1982,-1.0514,1.5831;-.2874,-.9401,1.8987;-.6995,.8326,-2.4798;-.7845,-.1239,-2.4129;-1.4131,-.1528,1.2621;1.8274,-1.3717,1.2337;.328,-1.7082,-.9304;-.3179,-1.6813,-.2078;-1.3497,1.5526,.512;-1.7476,1.4425,-.357;1.7281,-.5563,1.7312; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.2056470496 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 3.246e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0107,.9146,-.3242;-.0158,.9963,-1.7887;1.7056,1.553,-.5009;-.3751,1.4312,.2871;.7435,-.8254,-.8584;1.502,.0953,1.0017;-1.1982,-1.0514,1.5831;-.2874,-.9401,1.8987;-.6995,.8326,-2.4798;-.7845,-.1239,-2.4129;-1.4131,-.1528,1.2621;1.8274,-1.3717,1.2337;.328,-1.7082,-.9304;-.3179,-1.6813,-.2078;-1.3497,1.5526,.512;-1.7476,1.4425,-.357;1.7281,-.5563,1.7312; -457.11927803 295.20564705 -752.32492508 -1229.20643875 476.88151367 -911.57729645 454.45801842 2.00585590 30.000024126940 30.000024126940 60.000048253880 -30.007144710263 -2.677660522514 -32.684805232777 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 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 -525.3151 -525.2475 -525.2197 -525.1813 -525.1807 -524.2210 -25.5638 -25.2648 -25.1814 -25.0775 -24.9174 -23.0080 -11.1436 -10.9974 -10.9434 -10.8781 -10.7330 -8.7552 -7.9885 -7.7712 -7.5290 -7.2962 -6.8202 -5.3518 -5.1888 -5.1687 -5.1089 -5.0134 -4.1405 -4.0489 7.1717 8.6501 8.9695 9.6105 10.2578 11.3082 12.2499 12.8294 13.1410 13.6594 14.3928 26.5074 27.2827 27.6735 28.0839 28.9247 29.1943 30.1161 30.6091 30.6459 30.7821 31.2178 31.4083 31.6271 32.1244 32.8907 33.0217 34.4692 35.6169 35.8094 36.6234 37.5307 37.9866 38.4854 38.8350 39.8770 40.9804 42.0863 43.2100 43.8253 50.9747 52.0234 52.4524 52.8417 53.0291 53.4007 53.6157 53.6457 53.7149 53.8058 54.0066 54.2751 54.3516 54.4876 54.5973 54.7435 54.9322 55.0877 55.7813 56.1557 57.7949 59.1669 59.6542 60.1561 61.9910 71.8586 72.3782 72.6749 73.1675 73.6454 76.0459 78.1663 78.4557 79.0309 80.6508 80.9375 690.7702 694.7865 696.7044 697.7520 698.5298 701.6921 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934553 0.418051 0.357933 0.437183 0.419104 0.432179 -0.912734 0.409954 -0.910694 0.397047 0.426182 0.388268 -0.925086 0.405925 -0.905431 0.396981 -0.900309 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9346 0.5819 0.6421 0.5628 0.5809 0.5678 8.9127 0.5900 8.9107 0.6030 0.5738 0.6117 8.9251 0.5941 8.9054 0.6030 8.9003 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 -0.9346 0.4181 0.3579 0.4372 0.4191 0.4322 -0.9127 0.4100 -0.9107 0.3970 0.4262 0.3883 -0.9251 0.4059 -0.9054 0.3970 -0.9003 1.6354 0.8632 0.8456 0.8430 0.8597 0.8502 1.5964 0.8520 1.5629 0.8418 0.8470 0.8392 1.5650 0.8567 1.6069 0.8407 1.5926 1.6354 0.8632 0.8456 0.8430 0.8597 0.8502 1.5964 0.8520 1.5629 0.8418 0.8470 0.8392 1.5650 0.8567 1.6069 0.8407 1.5926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1712 0.8305 0.2178 0.1404 0.2161 0.6802 0.6181 0.7001 0.6266 0.7430 0.7042 0.1076 0.1112 0.8005 0.1466 0.8145 0.7519 0.7968 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006361452 -457.074615561501 0.98134 -0.48571 0.49563 0.38040 -0.27219 0.10821 -0.51339 0.26598 -0.24741 0.56442 1.43465 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0134,.9141,-.3246;-.0124,.9958,-1.7916;1.7094,1.548,-.5039;-.374,1.4333,.2878;.7426,-.8259,-.8575;1.4815,.0992,1.0121;-1.2008,-1.0499,1.5948;-.2843,-.9386,1.8906;-.699,.832,-2.4785;-.784,-.1237,-2.4125;-1.4138,-.1592,1.2522;1.8239,-1.3682,1.2278;.3294,-1.7092,-.9299;-.3199,-1.6818,-.2115;-1.3476,1.5551,.5153;-1.7481,1.4401,-.3518;1.7403,-.554,1.7303; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9858593947 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 3.236e-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 0.010 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0134,.9141,-.3246;-.0124,.9958,-1.7916;1.7094,1.548,-.5039;-.374,1.4333,.2878;.7426,-.8259,-.8575;1.4815,.0992,1.0121;-1.2008,-1.0499,1.5948;-.2843,-.9386,1.8906;-.699,.832,-2.4785;-.784,-.1237,-2.4125;-1.4138,-.1592,1.2522;1.8239,-1.3682,1.2278;.3294,-1.7092,-.9299;-.3199,-1.6818,-.2115;-1.3476,1.5551,.5153;-1.7481,1.4401,-.3518;1.7403,-.554,1.7303; -457.11902831 294.98585939 -752.10488771 -1228.72008848 476.61520077 -911.58385682 454.46482850 2.00584028 30.000018065344 30.000018065344 60.000036130689 -30.007865579282 -2.677533964369 -32.685399543651 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 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 -525.2992 -525.2688 -525.2398 -525.2273 -525.2044 -524.2381 -25.5858 -25.2845 -25.2050 -25.1092 -24.9520 -23.0298 -11.1574 -11.0238 -10.9762 -10.9150 -10.7548 -8.7797 -8.0025 -7.7820 -7.5465 -7.3131 -6.8451 -5.3508 -5.2075 -5.1910 -5.1463 -5.0524 -4.1591 -4.0549 7.1428 8.6408 8.9672 9.5858 10.2311 11.2706 12.2416 12.8040 13.1186 13.6207 14.4040 26.4827 27.2700 27.6516 28.0617 28.9432 29.2154 30.1137 30.6092 30.6180 30.7781 31.2316 31.4065 31.5999 32.0913 32.8042 33.0131 34.4342 35.5732 35.7740 36.6090 37.4688 37.9406 38.4594 38.8893 39.8622 40.9404 42.0857 43.2892 43.9590 50.9541 52.0111 52.4127 52.8170 53.0169 53.3703 53.5975 53.6442 53.6999 53.7852 53.9773 54.2616 54.3726 54.4560 54.5881 54.6900 54.9031 55.0358 55.7404 56.1563 57.7514 59.1409 59.6037 60.1841 61.9947 71.8613 72.3075 72.6319 73.1396 73.6635 76.0584 78.1623 78.4375 79.0194 80.6966 80.8906 690.7520 694.7832 696.6246 697.7408 698.5644 701.6193 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.936035 0.418073 0.359212 0.437046 0.419463 0.432284 -0.911798 0.408747 -0.910467 0.396995 0.425371 0.388199 -0.923741 0.404637 -0.904552 0.396914 -0.900348 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9360 0.5819 0.6408 0.5630 0.5805 0.5677 8.9118 0.5913 8.9105 0.6030 0.5746 0.6118 8.9237 0.5954 8.9046 0.6031 8.9003 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 -0.9360 0.4181 0.3592 0.4370 0.4195 0.4323 -0.9118 0.4087 -0.9105 0.3970 0.4254 0.3882 -0.9237 0.4046 -0.9046 0.3969 -0.9003 1.6344 0.8633 0.8449 0.8432 0.8597 0.8502 1.5959 0.8534 1.5630 0.8418 0.8479 0.8396 1.5659 0.8574 1.6080 0.8406 1.5927 1.6344 0.8633 0.8449 0.8432 0.8597 0.8502 1.5959 0.8534 1.5630 0.8418 0.8479 0.8396 1.5659 0.8574 1.6080 0.8406 1.5927 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1711 0.8297 0.2171 0.1415 0.2153 0.6805 0.6189 0.6991 0.6265 0.7436 0.7047 0.1062 0.1117 0.8007 0.1469 0.8142 0.7538 0.7971 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006361864 -457.074577992335 0.94296 -0.47699 0.46597 0.37052 -0.26620 0.10432 -0.55056 0.26698 -0.28358 0.55536 1.41162 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0118,.915,-.3236;-.0134,.9964,-1.7917;1.709,1.5462,-.5054;-.3755,1.4362,.2884;.743,-.8255,-.8558;1.4955,.0987,1.0054;-1.1991,-1.0513,1.5876;-.2867,-.9402,1.8943;-.6984,.8312,-2.4794;-.7833,-.1241,-2.413;-1.4146,-.1563,1.2596;1.8274,-1.3686,1.2313;.3296,-1.7084,-.9309;-.3195,-1.6835,-.2127;-1.3492,1.5553,.5158;-1.7492,1.4405,-.3516;1.7292,-.5545,1.731; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.1352756954 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 3.243e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0118,.915,-.3236;-.0134,.9964,-1.7917;1.709,1.5462,-.5054;-.3755,1.4362,.2884;.743,-.8255,-.8558;1.4955,.0987,1.0054;-1.1991,-1.0513,1.5876;-.2867,-.9402,1.8943;-.6984,.8312,-2.4794;-.7833,-.1241,-2.413;-1.4146,-.1563,1.2596;1.8274,-1.3686,1.2313;.3296,-1.7084,-.9309;-.3195,-1.6835,-.2127;-1.3492,1.5553,.5158;-1.7492,1.4405,-.3516;1.7292,-.5545,1.731; -457.11916076 295.13527570 -752.25443646 -1229.04834476 476.79390830 -911.59204113 454.47288036 2.00582275 30.000021866349 30.000021866349 60.000043732698 -30.009157413715 -2.677697075323 -32.686854489038 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 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 -525.3052 -525.2440 -525.2198 -525.1918 -525.1909 -524.2169 -25.5731 -25.2757 -25.1923 -25.0930 -24.9347 -23.0206 -11.1506 -11.0137 -10.9612 -10.8948 -10.7484 -8.7615 -7.9882 -7.7724 -7.5340 -7.3002 -6.8279 -5.3491 -5.1942 -5.1763 -5.1206 -5.0256 -4.1426 -4.0482 7.1690 8.6516 8.9804 9.6081 10.2514 11.3088 12.2582 12.8282 13.1417 13.6528 14.3948 26.5046 27.2851 27.6782 28.0841 28.9297 29.2037 30.1154 30.6161 30.6344 30.7874 31.2371 31.4160 31.6227 32.1197 32.8614 33.0363 34.4512 35.6003 35.7953 36.6316 37.5047 37.9779 38.4839 38.8513 39.8759 40.9601 42.0993 43.2465 43.8861 50.9708 52.0239 52.4412 52.8369 53.0226 53.3878 53.6110 53.6458 53.7071 53.7977 53.9879 54.2698 54.3614 54.4794 54.5942 54.7268 54.9262 55.0681 55.7631 56.1576 57.7729 59.1577 59.6471 60.1827 61.9997 71.8812 72.3856 72.6771 73.1623 73.6481 76.1264 78.2036 78.4837 79.0569 80.6547 80.9378 690.7714 694.8003 696.6816 697.7548 698.5298 701.6612 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935483 0.418056 0.358525 0.437266 0.419167 0.432341 -0.912871 0.409976 -0.910684 0.397171 0.425722 0.388242 -0.924626 0.405536 -0.904821 0.396910 -0.900426 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9355 0.5819 0.6415 0.5627 0.5808 0.5677 8.9129 0.5900 8.9107 0.6028 0.5743 0.6118 8.9246 0.5945 8.9048 0.6031 8.9004 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 -0.9355 0.4181 0.3585 0.4373 0.4192 0.4323 -0.9129 0.4100 -0.9107 0.3972 0.4257 0.3882 -0.9246 0.4055 -0.9048 0.3969 -0.9004 1.6346 0.8633 0.8451 0.8430 0.8600 0.8502 1.5955 0.8523 1.5627 0.8418 0.8475 0.8393 1.5652 0.8568 1.6075 0.8405 1.5926 1.6346 0.8633 0.8451 0.8430 0.8600 0.8502 1.5955 0.8523 1.5627 0.8418 0.8475 0.8393 1.5652 0.8568 1.6075 0.8405 1.5926 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1709 0.8300 0.2169 0.1414 0.2162 0.6808 0.6192 0.6994 0.6262 0.7428 0.7051 0.1065 0.1117 0.8005 0.1462 0.8144 0.7531 0.7972 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006359618 -457.074648494730 0.97084 -0.48380 0.48704 0.37219 -0.26806 0.10413 -0.53386 0.26808 -0.26578 0.56453 1.43491 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0122,.9147,-.3238;-.0186,.9984,-1.7896;1.712,1.5427,-.5081;-.3766,1.4348,.2929;.7422,-.8243,-.8568;1.4928,.0998,1.006;-1.1991,-1.0518,1.5846;-.2873,-.9437,1.8945;-.6963,.8298,-2.4832;-.7817,-.1254,-2.4142;-1.4144,-.1534,1.2667;1.8269,-1.3673,1.2319;.3298,-1.7077,-.9334;-.3168,-1.6866,-.213;-1.3503,1.5584,.5158;-1.7477,1.4415,-.3524;1.7295,-.553,1.7314; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.0473277110 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 3.239e-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 0.006 sec Total time needed 0.011 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0122,.9147,-.3238;-.0186,.9984,-1.7896;1.712,1.5427,-.5081;-.3766,1.4348,.2929;.7422,-.8243,-.8568;1.4928,.0998,1.006;-1.1991,-1.0518,1.5846;-.2873,-.9437,1.8945;-.6963,.8298,-2.4832;-.7817,-.1254,-2.4142;-1.4144,-.1534,1.2667;1.8269,-1.3673,1.2319;.3298,-1.7077,-.9334;-.3168,-1.6866,-.213;-1.3503,1.5584,.5158;-1.7477,1.4415,-.3524;1.7295,-.553,1.7314; -457.11911073 295.04732771 -752.16643844 -1228.86886691 476.70242847 -911.59074851 454.47163778 2.00582539 30.000021962936 30.000021962936 60.000043925872 -30.009026122985 -2.677624954234 -32.686651077219 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 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 -525.3075 -525.2593 -525.2151 -525.2011 -525.1869 -524.2124 -25.5769 -25.2741 -25.1978 -25.0922 -24.9434 -23.0133 -11.1568 -11.0125 -10.9700 -10.8981 -10.7516 -8.7610 -7.9897 -7.7712 -7.5398 -7.2977 -6.8278 -5.3533 -5.2018 -5.1773 -5.1198 -5.0324 -4.1378 -4.0440 7.1657 8.6456 8.9814 9.6058 10.2466 11.3039 12.2664 12.8028 13.1466 13.6481 14.3953 26.5004 27.2866 27.6849 28.0885 28.9279 29.2054 30.1143 30.6190 30.6400 30.7888 31.2330 31.4238 31.6139 32.1099 32.8657 33.0259 34.4262 35.5905 35.7704 36.6319 37.5008 37.9802 38.4873 38.8450 39.8948 40.9591 42.1132 43.2186 43.8387 50.9608 52.0257 52.4330 52.8242 53.0263 53.3915 53.6108 53.6434 53.7031 53.7903 53.9908 54.2747 54.3429 54.4783 54.5981 54.7308 54.9151 55.0643 55.7550 56.1700 57.7699 59.1794 59.6330 60.1848 62.0265 71.8762 72.3608 72.6924 73.1449 73.6478 76.1048 78.1710 78.4875 79.0753 80.6556 80.9322 690.7648 694.7987 696.6897 697.7283 698.5211 701.6480 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935490 0.418068 0.358528 0.437315 0.419212 0.432368 -0.912453 0.409798 -0.910929 0.397323 0.425784 0.388129 -0.924839 0.405623 -0.904755 0.397005 -0.900686 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9355 0.5819 0.6415 0.5627 0.5808 0.5676 8.9125 0.5902 8.9109 0.6027 0.5742 0.6119 8.9248 0.5944 8.9048 0.6030 8.9007 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 -0.9355 0.4181 0.3585 0.4373 0.4192 0.4324 -0.9125 0.4098 -0.9109 0.3973 0.4258 0.3881 -0.9248 0.4056 -0.9048 0.3970 -0.9007 1.6346 0.8634 0.8452 0.8431 0.8601 0.8502 1.5958 0.8524 1.5624 0.8418 0.8473 0.8393 1.5650 0.8566 1.6075 0.8405 1.5921 1.6346 0.8634 0.8452 0.8431 0.8601 0.8502 1.5958 0.8524 1.5624 0.8418 0.8473 0.8393 1.5650 0.8566 1.6075 0.8405 1.5921 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1706 0.8300 0.2161 0.1421 0.2166 0.6809 0.6198 0.6989 0.6257 0.7430 0.7056 0.1060 0.1116 0.8003 0.1455 0.8145 0.7533 0.7972 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006356628 -457.074645457345 0.96648 -0.48630 0.48018 0.36481 -0.26607 0.09875 -0.51221 0.26489 -0.24732 0.54908 1.39566 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0123,.9145,-.3226;-.0166,.9968,-1.7917;1.7147,1.5388,-.5103;-.3774,1.4392,.2933;.7415,-.8229,-.858;1.4934,.1004,1.0056;-1.2003,-1.0525,1.5884;-.287,-.9441,1.8939;-.7002,.8299,-2.4796;-.7793,-.1263,-2.4182;-1.4153,-.1562,1.265;1.828,-1.3663,1.2331;.3324,-1.7081,-.9331;-.3174,-1.6867,-.2158;-1.3507,1.5597,.5175;-1.7488,1.4434,-.3504;1.7273,-.5522,1.7322; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9920974462 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 3.240e-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 0.007 sec Total time needed 0.011 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0123,.9145,-.3226;-.0166,.9968,-1.7917;1.7147,1.5388,-.5103;-.3774,1.4392,.2933;.7415,-.8229,-.858;1.4934,.1004,1.0056;-1.2003,-1.0525,1.5884;-.287,-.9441,1.8939;-.7002,.8299,-2.4796;-.7793,-.1263,-2.4182;-1.4153,-.1562,1.265;1.828,-1.3663,1.2331;.3324,-1.7081,-.9331;-.3174,-1.6867,-.2158;-1.3507,1.5597,.5175;-1.7488,1.4434,-.3504;1.7273,-.5522,1.7322; -457.11906400 294.99209745 -752.11116145 -1228.76294263 476.65178118 -911.59099106 454.47192706 2.00582464 30.000022091837 30.000022091837 60.000044183674 -30.009035733643 -2.677572675394 -32.686608409037 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 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 -525.2998 -525.2492 -525.2241 -525.1970 -525.1898 -524.2121 -25.5716 -25.2783 -25.1937 -25.0903 -24.9419 -23.0111 -11.1506 -11.0161 -10.9630 -10.8983 -10.7537 -8.7554 -7.9829 -7.7713 -7.5387 -7.2978 -6.8251 -5.3464 -5.2008 -5.1797 -5.1186 -5.0293 -4.1380 -4.0428 7.1667 8.6511 8.9802 9.5989 10.2443 11.3047 12.2585 12.8083 13.1468 13.6439 14.3934 26.5082 27.2912 27.6909 28.0863 28.9314 29.2079 30.1112 30.6179 30.6359 30.7854 31.2394 31.4171 31.6152 32.1135 32.8610 33.0288 34.4275 35.5806 35.7717 36.6401 37.4871 37.9822 38.4683 38.8384 39.8828 40.9418 42.1026 43.2261 43.8763 50.9588 52.0259 52.4372 52.8332 53.0225 53.3896 53.6119 53.6497 53.7069 53.7941 53.9887 54.2726 54.3614 54.4800 54.5971 54.7285 54.9222 55.0633 55.7543 56.1651 57.7682 59.1585 59.6391 60.1972 62.0181 71.8752 72.3623 72.6726 73.1509 73.6497 76.1054 78.1835 78.4745 79.0577 80.6215 80.9492 690.7643 694.7978 696.6694 697.7234 698.5185 701.6374 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935398 0.418023 0.358268 0.437381 0.419059 0.432435 -0.912780 0.409997 -0.910571 0.397311 0.425567 0.388078 -0.924746 0.405455 -0.904620 0.397186 -0.900646 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9354 0.5820 0.6417 0.5626 0.5809 0.5676 8.9128 0.5900 8.9106 0.6027 0.5744 0.6119 8.9247 0.5945 8.9046 0.6028 8.9006 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 -0.9354 0.4180 0.3583 0.4374 0.4191 0.4324 -0.9128 0.4100 -0.9106 0.3973 0.4256 0.3881 -0.9247 0.4055 -0.9046 0.3972 -0.9006 1.6346 0.8634 0.8453 0.8431 0.8604 0.8500 1.5951 0.8524 1.5628 0.8417 0.8474 0.8393 1.5649 0.8566 1.6077 0.8403 1.5923 1.6346 0.8634 0.8453 0.8431 0.8604 0.8500 1.5951 0.8524 1.5628 0.8417 0.8474 0.8393 1.5649 0.8566 1.6077 0.8403 1.5923 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1704 0.8302 0.2152 0.1427 0.2169 0.6812 0.6209 0.6985 0.6254 0.7426 0.7062 0.1055 0.1120 0.8004 0.1450 0.8146 0.7539 0.7971 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006353280 -457.074656442238 0.97828 -0.48999 0.48829 0.36298 -0.26358 0.09940 -0.53928 0.26768 -0.27160 0.56752 1.44251 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0127,.9125,-.3226;-.0186,.9975,-1.7907;1.7168,1.5342,-.5119;-.3779,1.4452,.2905;.7468,-.824,-.8531;1.4926,.1006,1.0056;-1.1996,-1.0541,1.592;-.2861,-.9407,1.8947;-.697,.8292,-2.4834;-.7829,-.1258,-2.4149;-1.4172,-.1614,1.2603;1.8295,-1.3656,1.2339;.3314,-1.7056,-.9372;-.3175,-1.6869,-.219;-1.3501,1.5605,.5194;-1.7514,1.4436,-.347;1.7251,-.552,1.7331; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9346145168 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 3.244e-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 0.006 sec Total time needed 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0127,.9125,-.3226;-.0186,.9975,-1.7907;1.7168,1.5342,-.5119;-.3779,1.4452,.2905;.7468,-.824,-.8531;1.4926,.1006,1.0056;-1.1996,-1.0541,1.592;-.2861,-.9407,1.8947;-.697,.8292,-2.4834;-.7829,-.1258,-2.4149;-1.4172,-.1614,1.2603;1.8295,-1.3656,1.2339;.3314,-1.7056,-.9372;-.3175,-1.6869,-.219;-1.3501,1.5605,.5194;-1.7514,1.4436,-.347;1.7251,-.552,1.7331; -457.11899901 294.93461452 -752.05361353 -1228.64394243 476.59032890 -911.59138418 454.47238517 2.00582349 30.000025858897 30.000025858897 60.000051717793 -30.009075540669 -2.677534496676 -32.686610037345 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 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 -525.3043 -525.2424 -525.2147 -525.2140 -525.1885 -524.2119 -25.5724 -25.2737 -25.1993 -25.0909 -24.9462 -23.0148 -11.1489 -11.0132 -10.9631 -10.9031 -10.7538 -8.7576 -7.9909 -7.7711 -7.5322 -7.2975 -6.8309 -5.3459 -5.1988 -5.1764 -5.1196 -5.0367 -4.1374 -4.0488 7.1618 8.6411 8.9785 9.6051 10.2302 11.3065 12.2617 12.8008 13.1438 13.6539 14.3726 26.5027 27.2848 27.6862 28.0833 28.9303 29.2013 30.1125 30.6093 30.6327 30.7914 31.2462 31.4227 31.6013 32.1153 32.8393 33.0403 34.4160 35.5765 35.7662 36.6603 37.4640 37.9630 38.4738 38.8223 39.8606 40.9442 42.1206 43.2516 43.8992 50.9512 52.0249 52.4387 52.8348 53.0212 53.3843 53.6119 53.6468 53.7048 53.7899 53.9742 54.2629 54.3670 54.4808 54.5994 54.7315 54.9280 55.0581 55.7452 56.1607 57.7439 59.1757 59.6393 60.1851 62.0223 71.8856 72.3520 72.6680 73.1443 73.6346 76.1128 78.1906 78.4670 79.0701 80.5604 80.9651 690.7545 694.8107 696.6853 697.7339 698.4731 701.6275 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935254 0.417949 0.358277 0.437361 0.419202 0.432415 -0.912888 0.410338 -0.911045 0.397423 0.425164 0.387926 -0.924499 0.405005 -0.903895 0.396862 -0.900342 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9353 0.5821 0.6417 0.5626 0.5808 0.5676 8.9129 0.5897 8.9110 0.6026 0.5748 0.6121 8.9245 0.5950 8.9039 0.6031 8.9003 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 -0.9353 0.4179 0.3583 0.4374 0.4192 0.4324 -0.9129 0.4103 -0.9110 0.3974 0.4252 0.3879 -0.9245 0.4050 -0.9039 0.3969 -0.9003 1.6350 0.8635 0.8453 0.8432 0.8603 0.8500 1.5948 0.8522 1.5621 0.8418 0.8476 0.8393 1.5650 0.8567 1.6081 0.8403 1.5926 1.6350 0.8635 0.8453 0.8432 0.8603 0.8500 1.5948 0.8522 1.5621 0.8418 0.8476 0.8393 1.5650 0.8567 1.6081 0.8403 1.5926 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.1700 0.8302 0.2147 0.1435 0.2174 0.6816 0.6216 0.6978 0.6248 0.7420 0.7072 0.1049 0.1124 0.8001 0.1442 0.8149 0.7547 0.7977 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006351625 -457.074648898904 0.97427 -0.48804 0.48622 0.36461 -0.26218 0.10243 -0.53547 0.27003 -0.26544 0.56335 1.43192 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0128,.912,-.323;-.0165,.9963,-1.7925;1.717,1.5335,-.5122;-.3784,1.4415,.2936;.7445,-.8222,-.8558;1.4905,.1007,1.0061;-1.1986,-1.0541,1.5887;-.2862,-.9419,1.8953;-.6998,.8299,-2.4808;-.7822,-.1257,-2.4164;-1.4166,-.1588,1.265;1.8293,-1.3652,1.2344;.3334,-1.7063,-.9362;-.317,-1.6869,-.2194;-1.3509,1.5624,.5182;-1.7499,1.4434,-.349;1.7252,-.5515,1.7334; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9690826600 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 3.238e-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 0.007 sec Total time needed 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0128,.912,-.323;-.0165,.9963,-1.7925;1.717,1.5335,-.5122;-.3784,1.4415,.2936;.7445,-.8222,-.8558;1.4905,.1007,1.0061;-1.1986,-1.0541,1.5887;-.2862,-.9419,1.8953;-.6998,.8299,-2.4808;-.7822,-.1257,-2.4164;-1.4166,-.1588,1.265;1.8293,-1.3652,1.2344;.3334,-1.7063,-.9362;-.317,-1.6869,-.2194;-1.3509,1.5624,.5182;-1.7499,1.4434,-.349;1.7252,-.5515,1.7334; -457.11904738 294.96908266 -752.08813004 -1228.71762455 476.62949451 -911.59229592 454.47324854 2.00582168 30.000022934465 30.000022934465 60.000045868931 -30.009174685558 -2.677559946157 -32.686734631715 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 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 -525.2985 -525.2530 -525.2221 -525.2060 -525.1806 -524.2113 -25.5717 -25.2770 -25.1951 -25.0858 -24.9463 -23.0129 -11.1481 -11.0127 -10.9661 -10.8969 -10.7517 -8.7562 -7.9835 -7.7717 -7.5407 -7.2955 -6.8258 -5.3471 -5.1998 -5.1796 -5.1136 -5.0336 -4.1378 -4.0437 7.1668 8.6495 8.9809 9.6007 10.2396 11.3063 12.2623 12.7938 13.1548 13.6413 14.3874 26.5082 27.2841 27.6877 28.0847 28.9323 29.2102 30.1093 30.6153 30.6365 30.7890 31.2444 31.4203 31.6132 32.1118 32.8544 33.0420 34.4141 35.5720 35.7695 36.6607 37.4831 37.9855 38.4735 38.8282 39.8833 40.9395 42.1134 43.2310 43.8699 50.9529 52.0308 52.4397 52.8290 53.0232 53.3884 53.6139 53.6501 53.7064 53.7919 53.9834 54.2699 54.3570 54.4797 54.6002 54.7317 54.9187 55.0602 55.7437 56.1661 57.7552 59.1645 59.6346 60.2012 62.0221 71.8877 72.3455 72.6758 73.1438 73.6421 76.1148 78.1741 78.4580 79.0709 80.5885 80.9644 690.7597 694.8011 696.6811 697.7070 698.5071 701.6325 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935383 0.418062 0.358326 0.437370 0.419124 0.432479 -0.912750 0.410331 -0.910720 0.397366 0.425182 0.388025 -0.924879 0.405275 -0.904344 0.397160 -0.900623 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9354 0.5819 0.6417 0.5626 0.5809 0.5675 8.9128 0.5897 8.9107 0.6026 0.5748 0.6120 8.9249 0.5947 8.9043 0.6028 8.9006 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 -0.9354 0.4181 0.3583 0.4374 0.4191 0.4325 -0.9128 0.4103 -0.9107 0.3974 0.4252 0.3880 -0.9249 0.4053 -0.9043 0.3972 -0.9006 1.6348 0.8633 0.8453 0.8432 0.8605 0.8499 1.5950 0.8522 1.5626 0.8417 0.8476 0.8393 1.5647 0.8565 1.6078 0.8403 1.5924 1.6348 0.8633 0.8453 0.8432 0.8605 0.8499 1.5950 0.8522 1.5626 0.8417 0.8476 0.8393 1.5647 0.8565 1.6078 0.8403 1.5924 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1701 0.8302 0.2143 0.1438 0.2173 0.6815 0.6219 0.6977 0.6247 0.7420 0.7073 0.1049 0.1124 0.8002 0.1441 0.8148 0.7545 0.7972 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006352577 -457.074660351831 0.97513 -0.48999 0.48514 0.36005 -0.26075 0.09930 -0.53344 0.26819 -0.26524 0.56176 1.42788 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0133,.9109,-.323;-.0202,.9978,-1.7903;1.7188,1.5306,-.5136;-.3791,1.4416,.2945;.7422,-.8199,-.8588;1.4919,.1008,1.005;-1.2009,-1.0536,1.592;-.285,-.946,1.891;-.7014,.8299,-2.4803;-.7799,-.1264,-2.4175;-1.4156,-.1583,1.2668;1.8288,-1.3647,1.2378;.3347,-1.7061,-.9372;-.3136,-1.6887,-.2185;-1.3515,1.5634,.5174;-1.7491,1.4458,-.3506;1.7231,-.55,1.7348; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9147635016 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 3.236e-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 0.007 sec Total time needed 0.011 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0133,.9109,-.323;-.0202,.9978,-1.7903;1.7188,1.5306,-.5136;-.3791,1.4416,.2945;.7422,-.8199,-.8588;1.4919,.1008,1.005;-1.2009,-1.0536,1.592;-.285,-.946,1.891;-.7014,.8299,-2.4803;-.7799,-.1264,-2.4175;-1.4156,-.1583,1.2668;1.8288,-1.3647,1.2378;.3347,-1.7061,-.9372;-.3136,-1.6887,-.2185;-1.3515,1.5634,.5174;-1.7491,1.4458,-.3506;1.7231,-.55,1.7348; -457.11902972 294.91476350 -752.03379322 -1228.60126227 476.56746905 -911.58980486 454.47077513 2.00582712 30.000023592323 30.000023592323 60.000047184646 -30.008886195278 -2.677516344967 -32.686402540245 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 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 -525.3030 -525.2424 -525.2274 -525.2103 -525.1867 -524.2142 -25.5724 -25.2811 -25.1975 -25.0895 -24.9474 -23.0155 -11.1531 -11.0158 -10.9597 -10.9011 -10.7555 -8.7584 -7.9868 -7.7729 -7.5391 -7.2995 -6.8293 -5.3432 -5.2045 -5.1833 -5.1186 -5.0357 -4.1410 -4.0482 7.1612 8.6431 8.9774 9.6002 10.2314 11.3123 12.2600 12.7936 13.1533 13.6415 14.3813 26.5070 27.2836 27.6944 28.0777 28.9429 29.2067 30.1094 30.6178 30.6405 30.7813 31.2445 31.4200 31.6087 32.1098 32.8555 33.0323 34.4061 35.5639 35.7588 36.6610 37.4648 37.9872 38.4621 38.8112 39.8817 40.9339 42.1154 43.2362 43.9068 50.9459 52.0259 52.4354 52.8311 53.0189 53.3882 53.6108 53.6473 53.7063 53.7900 53.9848 54.2701 54.3698 54.4774 54.5962 54.7311 54.9263 55.0566 55.7384 56.1614 57.7527 59.1628 59.6391 60.2058 62.0258 71.8893 72.3526 72.6699 73.1412 73.6510 76.1056 78.1666 78.4737 79.0704 80.5655 80.9716 690.7553 694.8130 696.6732 697.7195 698.5003 701.6333 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935274 0.417948 0.358335 0.437341 0.419185 0.432525 -0.912769 0.410071 -0.910584 0.397453 0.425124 0.387892 -0.924739 0.404825 -0.904283 0.397287 -0.900338 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9353 0.5821 0.6417 0.5627 0.5808 0.5675 8.9128 0.5899 8.9106 0.6025 0.5749 0.6121 8.9247 0.5952 8.9043 0.6027 8.9003 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 -0.9353 0.4179 0.3583 0.4373 0.4192 0.4325 -0.9128 0.4101 -0.9106 0.3975 0.4251 0.3879 -0.9247 0.4048 -0.9043 0.3973 -0.9003 1.6350 0.8635 0.8453 0.8432 0.8605 0.8498 1.5947 0.8526 1.5629 0.8417 0.8476 0.8392 1.5645 0.8568 1.6078 0.8403 1.5928 1.6350 0.8635 0.8453 0.8432 0.8605 0.8498 1.5947 0.8526 1.5629 0.8417 0.8476 0.8392 1.5645 0.8568 1.6078 0.8403 1.5928 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1699 0.8302 0.2136 0.1444 0.2177 0.6815 0.6226 0.6971 0.6244 0.7417 0.7077 0.1045 0.1130 0.8001 0.1437 0.8149 0.7551 0.7971 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006351074 -457.074659367812 0.98649 -0.49216 0.49433 0.35515 -0.25732 0.09783 -0.54143 0.26851 -0.27292 0.57308 1.45665 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0136,.9098,-.3232;-.0196,.9974,-1.7909;1.7201,1.5281,-.5147;-.3793,1.4435,.2937;.7444,-.8201,-.8569;1.4889,.1009,1.0061;-1.1988,-1.0548,1.5905;-.2848,-.9437,1.8933;-.7026,.8302,-2.4793;-.7807,-.1261,-2.4175;-1.4167,-.1597,1.2672;1.8299,-1.3642,1.2376;.3351,-1.7053,-.9384;-.3144,-1.6885,-.2208;-1.3514,1.5637,.5176;-1.7496,1.446,-.3501;1.7225,-.5501,1.7352; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9462077798 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 3.236e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0136,.9098,-.3232;-.0196,.9974,-1.7909;1.7201,1.5281,-.5147;-.3793,1.4435,.2937;.7444,-.8201,-.8569;1.4889,.1009,1.0061;-1.1988,-1.0548,1.5905;-.2848,-.9437,1.8933;-.7026,.8302,-2.4793;-.7807,-.1261,-2.4175;-1.4167,-.1597,1.2672;1.8299,-1.3642,1.2376;.3351,-1.7053,-.9384;-.3144,-1.6885,-.2208;-1.3514,1.5637,.5176;-1.7496,1.446,-.3501;1.7225,-.5501,1.7352; -457.11905344 294.94620778 -752.06526122 -1228.67114436 476.60588314 -911.59055296 454.47149952 2.00582557 30.000023982311 30.000023982311 60.000047964622 -30.009004012788 -2.677538346447 -32.686542359235 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 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 -525.3004 -525.2438 -525.2242 -525.2084 -525.1775 -524.2123 -25.5700 -25.2785 -25.1945 -25.0834 -24.9461 -23.0132 -11.1487 -11.0122 -10.9617 -10.8962 -10.7520 -8.7551 -7.9841 -7.7716 -7.5386 -7.2955 -6.8255 -5.3434 -5.2024 -5.1800 -5.1116 -5.0326 -4.1388 -4.0459 7.1664 8.6477 8.9800 9.6023 10.2357 11.3131 12.2634 12.7903 13.1592 13.6403 14.3815 26.5103 27.2810 27.6926 28.0817 28.9349 29.2123 30.1095 30.6169 30.6442 30.7846 31.2480 31.4217 31.6103 32.1108 32.8572 33.0436 34.4084 35.5657 35.7656 36.6740 37.4698 37.9931 38.4660 38.8120 39.8798 40.9386 42.1203 43.2339 43.8790 50.9446 52.0308 52.4402 52.8314 53.0229 53.3909 53.6138 53.6499 53.7081 53.7923 53.9852 54.2716 54.3648 54.4801 54.6019 54.7333 54.9256 55.0596 55.7393 56.1654 57.7522 59.1674 59.6381 60.2074 62.0270 71.8972 72.3436 72.6734 73.1413 73.6463 76.1077 78.1679 78.4644 79.0764 80.5477 80.9812 690.7575 694.8091 696.6821 697.7060 698.5001 701.6316 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935214 0.417966 0.358252 0.437309 0.419160 0.432588 -0.912791 0.410310 -0.910638 0.397500 0.425057 0.387927 -0.925015 0.405000 -0.904282 0.397346 -0.900477 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9352 0.5820 0.6417 0.5627 0.5808 0.5674 8.9128 0.5897 8.9106 0.6025 0.5749 0.6121 8.9250 0.5950 8.9043 0.6027 8.9005 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 -0.9352 0.4180 0.3583 0.4373 0.4192 0.4326 -0.9128 0.4103 -0.9106 0.3975 0.4251 0.3879 -0.9250 0.4050 -0.9043 0.3973 -0.9005 1.6351 0.8634 0.8453 0.8433 0.8606 0.8498 1.5947 0.8524 1.5629 0.8417 0.8476 0.8392 1.5643 0.8566 1.6078 0.8402 1.5927 1.6351 0.8634 0.8453 0.8433 0.8606 0.8498 1.5947 0.8524 1.5629 0.8417 0.8476 0.8392 1.5643 0.8566 1.6078 0.8402 1.5927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1698 0.8302 0.2132 0.1448 0.2177 0.6817 0.6231 0.6968 0.6241 0.7415 0.7081 0.1043 0.1131 0.8001 0.1433 0.8150 0.7551 0.7970 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006351308 -457.074663516619 0.98407 -0.49273 0.49134 0.35746 -0.25742 0.10004 -0.53846 0.26883 -0.26963 0.56932 1.44709 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0136,.9098,-.3232;-.0196,.9974,-1.7909;1.7201,1.5281,-.5147;-.3793,1.4435,.2937;.7444,-.8201,-.8569;1.4889,.1009,1.0061;-1.1988,-1.0548,1.5905;-.2848,-.9437,1.8933;-.7026,.8302,-2.4793;-.7807,-.1261,-2.4175;-1.4167,-.1597,1.2672;1.8299,-1.3642,1.2376;.3351,-1.7053,-.9384;-.3144,-1.6885,-.2208;-1.3514,1.5637,.5176;-1.7496,1.446,-.3501;1.7225,-.5501,1.7352; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9462077798 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 3.236e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.0136,.9098,-.3232;-.0196,.9974,-1.7909;1.7201,1.5281,-.5147;-.3793,1.4435,.2937;.7444,-.8201,-.8569;1.4889,.1009,1.0061;-1.1988,-1.0548,1.5905;-.2848,-.9437,1.8933;-.7026,.8302,-2.4793;-.7807,-.1261,-2.4175;-1.4167,-.1597,1.2672;1.8299,-1.3642,1.2376;.3351,-1.7053,-.9384;-.3144,-1.6885,-.2208;-1.3514,1.5637,.5176;-1.7496,1.446,-.3501;1.7225,-.5501,1.7352; -457.11906543 294.94620778 -752.06527321 -1228.67171190 476.60643869 -911.59131544 454.47225001 2.00582393 30.000023981062 30.000023981062 60.000047962124 -30.009025924715 -2.677539086517 -32.686565011232 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 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 -525.3005 -525.2480 -525.2250 -525.2089 -525.1778 -524.2123 -25.5703 -25.2788 -25.1947 -25.0834 -24.9467 -23.0132 -11.1487 -11.0122 -10.9625 -10.8962 -10.7521 -8.7551 -7.9842 -7.7722 -7.5393 -7.2956 -6.8256 -5.3438 -5.2028 -5.1803 -5.1116 -5.0334 -4.1387 -4.0458 7.1664 8.6478 8.9800 9.6022 10.2357 11.3131 12.2634 12.7898 13.1592 13.6404 14.3815 26.5104 27.2810 27.6926 28.0818 28.9347 29.2122 30.1095 30.6166 30.6442 30.7845 31.2478 31.4215 31.6101 32.1105 32.8565 33.0434 34.4081 35.5654 35.7655 36.6740 37.4697 37.9929 38.4659 38.8121 39.8798 40.9386 42.1203 43.2337 43.8786 50.9444 52.0308 52.4401 52.8305 53.0228 53.3908 53.6136 53.6498 53.7078 53.7919 53.9850 54.2715 54.3641 54.4799 54.6018 54.7333 54.9255 55.0596 55.7393 56.1654 57.7519 59.1674 59.6375 60.2074 62.0270 71.8972 72.3428 72.6733 73.1413 73.6463 76.1077 78.1674 78.4640 79.0764 80.5476 80.9813 690.7569 694.8081 696.6817 697.7038 698.4998 701.6312 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935213 0.417971 0.358251 0.437313 0.419164 0.432591 -0.912847 0.410335 -0.910651 0.397507 0.425079 0.387929 -0.925022 0.405009 -0.904287 0.397350 -0.900480 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9352 0.5820 0.6417 0.5627 0.5808 0.5674 8.9128 0.5897 8.9107 0.6025 0.5749 0.6121 8.9250 0.5950 8.9043 0.6027 8.9005 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 -0.9352 0.4180 0.3583 0.4373 0.4192 0.4326 -0.9128 0.4103 -0.9107 0.3975 0.4251 0.3879 -0.9250 0.4050 -0.9043 0.3973 -0.9005 1.6351 0.8634 0.8453 0.8433 0.8606 0.8498 1.5947 0.8524 1.5629 0.8417 0.8475 0.8392 1.5643 0.8566 1.6077 0.8402 1.5927 1.6351 0.8634 0.8453 0.8433 0.8606 0.8498 1.5947 0.8524 1.5629 0.8417 0.8475 0.8392 1.5643 0.8566 1.6077 0.8402 1.5927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1698 0.8302 0.2132 0.1449 0.2177 0.6817 0.6231 0.6968 0.6241 0.7415 0.7081 0.1043 0.1131 0.8001 0.1433 0.8150 0.7551 0.7970 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 10 14 11 16 12 13 14 15 -0.006351308 -457.074675512308 0.98407 -0.49269 0.49139 0.35746 -0.25742 0.10004 -0.53846 0.26880 -0.26966 0.56937 1.44723