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:.9118,-.3472,-.98;1.0476,-.5819,.8324;1.5004,-.6163,-1.6865;-.2311,.7597,-1.2559;-.0996,-1.601,-.7575;1.6935,1.1396,-.3448;-2.0319,-.0696,.8997;-1.7557,.5908,.2365;.8176,-.5614,1.7834;-.1162,-.3084,1.7528;-1.8357,-.9053,.449;1.7352,1.597,1.0774;-.6963,-2.3447,-.4391;-.3061,-2.5519,.4135;-.8796,1.5206,-1.1591;-.3356,2.1593,-.6885;1.9416,1.923,.1967; 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 294.8416693926 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 3.233e-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:.9118,-.3472,-.98;1.0476,-.5819,.8324;1.5004,-.6163,-1.6865;-.2311,.7597,-1.2559;-.0996,-1.601,-.7575;1.6935,1.1396,-.3448;-2.0319,-.0696,.8997;-1.7557,.5908,.2365;.8176,-.5614,1.7834;-.1162,-.3084,1.7528;-1.8357,-.9053,.449;1.7352,1.597,1.0774;-.6963,-2.3447,-.4391;-.3061,-2.5519,.4135;-.8796,1.5206,-1.1591;-.3356,2.1593,-.6885;1.9416,1.923,.1967; -457.11900320 294.84166939 -751.96067259 -1228.46068081 476.50000822 -911.59120624 454.47220304 2.00582390 30.000067257079 30.000067257079 60.000134514159 -30.008982057300 -2.677478175987 -32.686460233287 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 -525.3092 -525.2492 -525.2315 -525.1994 -525.1721 -524.2178 -25.5701 -25.2852 -25.1900 -25.0835 -24.9474 -23.0176 -11.1471 -11.0167 -10.9649 -10.8891 -10.7515 -8.7514 -7.9803 -7.7662 -7.5506 -7.2991 -6.8275 -5.3453 -5.2011 -5.1812 -5.1088 -5.0363 -4.1428 -4.0492 7.1627 8.6388 8.9815 9.5864 10.2277 11.3283 12.2546 12.7763 13.1648 13.6451 14.3805 26.5269 27.2672 27.7080 28.0745 28.9311 29.2187 30.0892 30.6208 30.6410 30.7897 31.2557 31.4071 31.6030 32.1113 32.8678 33.0602 34.3762 35.5244 35.7531 36.7072 37.4714 38.0204 38.4792 38.7845 39.8549 40.8796 42.1032 43.2093 43.9140 50.9403 52.0296 52.4473 52.8233 53.0198 53.3877 53.6130 53.6448 53.7035 53.7968 53.9994 54.2685 54.3590 54.4780 54.5902 54.7348 54.9307 55.0468 55.7327 56.1593 57.7498 59.1438 59.6546 60.2240 62.0614 71.8875 72.3445 72.6946 73.1516 73.6412 76.1117 78.1139 78.4550 79.0887 80.5528 80.9922 690.7473 694.8334 696.6593 697.6876 698.5083 701.6417 -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 -0.935035 0.418716 0.358388 0.437283 0.432625 0.418176 -0.912881 0.424284 -0.925333 0.405045 0.411067 0.397096 -0.900072 0.388105 -0.904045 0.396903 -0.910320 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 8.9350 0.5813 0.6416 0.5627 0.5674 0.5818 8.9129 0.5757 8.9253 0.5950 0.5889 0.6029 8.9001 0.6119 8.9040 0.6031 8.9103 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 -0.9350 0.4187 0.3584 0.4373 0.4326 0.4182 -0.9129 0.4243 -0.9253 0.4050 0.4111 0.3971 -0.9001 0.3881 -0.9040 0.3969 -0.9103 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5947 0.8481 1.5634 0.8564 0.8522 0.8416 1.5939 0.8390 1.6073 0.8404 1.5627 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5947 0.8481 1.5634 0.8564 0.8522 0.8416 1.5939 0.8390 1.6073 0.8404 1.5627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1451 0.8302 0.2124 0.2183 0.1702 0.6971 0.6240 0.6234 0.6811 0.7101 0.1042 0.7394 0.1416 0.7553 0.1150 0.8011 0.8149 0.7977 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006346805 -457.074679422831 0.99233 -0.50288 0.48945 -0.45350 0.19279 -0.26070 -0.44073 0.29419 -0.14653 0.57359 1.45794 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:.9125,-.3475,-.9797;1.0458,-.5865,.8321;1.5008,-.6167,-1.6864;-.2297,.7603,-1.2563;-.1047,-1.5969,-.7566;1.6939,1.1392,-.3446;-2.0281,-.0697,.9009;-1.759,.59,.2341;.8195,-.5546,1.7838;-.1174,-.313,1.7533;-1.8361,-.9057,.449;1.7368,1.5967,1.0776;-.6947,-2.3468,-.4401;-.3053,-2.5502,.4138;-.8792,1.5203,-1.1583;-.3352,2.1599,-.689;1.94,1.9235,.1966; 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 294.8847287603 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 3.231e-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:.9125,-.3475,-.9797;1.0458,-.5865,.8321;1.5008,-.6167,-1.6864;-.2297,.7603,-1.2563;-.1047,-1.5969,-.7566;1.6939,1.1392,-.3446;-2.0281,-.0697,.9009;-1.759,.59,.2341;.8195,-.5546,1.7838;-.1174,-.313,1.7533;-1.8361,-.9057,.449;1.7368,1.5967,1.0776;-.6947,-2.3468,-.4401;-.3053,-2.5502,.4138;-.8792,1.5203,-1.1583;-.3352,2.1599,-.689;1.94,1.9235,.1966; -457.11902874 294.88472876 -752.00375750 -1228.55217055 476.54841304 -911.59094565 454.47191691 2.00582459 30.000066040699 30.000066040699 60.000132081399 -30.009016247629 -2.677507272493 -32.686523520121 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 -525.3139 -525.2621 -525.2144 -525.1970 -525.1647 -524.2130 -25.5715 -25.2767 -25.1899 -25.0814 -24.9456 -23.0124 -11.1495 -11.0122 -10.9695 -10.8835 -10.7458 -8.7472 -7.9826 -7.7637 -7.5487 -7.2969 -6.8240 -5.3489 -5.1996 -5.1737 -5.1065 -5.0356 -4.1379 -4.0442 7.1678 8.6376 8.9881 9.5991 10.2350 11.3241 12.2642 12.7660 13.1647 13.6463 14.3853 26.5293 27.2635 27.7125 28.0841 28.9150 29.2242 30.1040 30.6141 30.6536 30.7921 31.2526 31.4172 31.6036 32.1121 32.8745 33.0537 34.3838 35.5343 35.7517 36.7075 37.4690 38.0220 38.4880 38.7885 39.8598 40.8912 42.1075 43.2113 43.8667 50.9322 52.0299 52.4482 52.8157 53.0304 53.3855 53.6137 53.6401 53.7020 53.7992 54.0080 54.2809 54.3448 54.4850 54.6047 54.7329 54.9276 55.0557 55.7386 56.1727 57.7601 59.1790 59.6424 60.2079 62.0644 71.9004 72.3259 72.6976 73.1469 73.6455 76.1069 78.0891 78.4761 79.0912 80.5531 80.9968 690.7488 694.8208 696.6928 697.6727 698.5063 701.6377 -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 -0.934976 0.418651 0.358333 0.437242 0.432657 0.418206 -0.912507 0.424734 -0.925573 0.405323 0.410656 0.397505 -0.900052 0.387836 -0.904437 0.397235 -0.910834 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 8.9350 0.5813 0.6417 0.5628 0.5673 0.5818 8.9125 0.5753 8.9256 0.5947 0.5893 0.6025 8.9001 0.6122 8.9044 0.6028 8.9108 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 -0.9350 0.4187 0.3583 0.4372 0.4327 0.4182 -0.9125 0.4247 -0.9256 0.4053 0.4107 0.3975 -0.9001 0.3878 -0.9044 0.3972 -0.9108 1.6357 0.8610 0.8452 0.8433 0.8498 0.8632 1.5952 0.8476 1.5633 0.8562 0.8524 0.8414 1.5936 0.8392 1.6070 0.8402 1.5625 1.6357 0.8610 0.8452 0.8433 0.8498 0.8632 1.5952 0.8476 1.5633 0.8562 0.8524 0.8414 1.5936 0.8392 1.6070 0.8402 1.5625 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1452 0.8302 0.2124 0.2185 0.1700 0.6972 0.6240 0.6231 0.6813 0.7098 0.1045 0.7399 0.1416 0.7549 0.1148 0.8007 0.8151 0.7974 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347460 -457.074658147691 0.97601 -0.50182 0.47419 -0.46395 0.19650 -0.26746 -0.44424 0.29643 -0.14781 0.56412 1.43388 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:.912,-.3475,-.98;1.0473,-.5824,.8324;1.5005,-.6166,-1.6866;-.2304,.76,-1.256;-.1009,-1.5999,-.7572;1.6931,1.1397,-.3448;-2.0307,-.0698,.9001;-1.7566,.5905,.2359;.8178,-.5607,1.7835;-.1164,-.3087,1.753;-1.8361,-.9055,.4487;1.7357,1.5968,1.0774;-.6961,-2.345,-.4392;-.3057,-2.5518,.4134;-.8795,1.5204,-1.1588;-.3355,2.1594,-.6886;1.9412,1.9231,.1967; 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 294.8588211067 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 3.232e-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:.912,-.3475,-.98;1.0473,-.5824,.8324;1.5005,-.6166,-1.6866;-.2304,.76,-1.256;-.1009,-1.5999,-.7572;1.6931,1.1397,-.3448;-2.0307,-.0698,.9001;-1.7566,.5905,.2359;.8178,-.5607,1.7835;-.1164,-.3087,1.753;-1.8361,-.9055,.4487;1.7357,1.5968,1.0774;-.6961,-2.345,-.4392;-.3057,-2.5518,.4134;-.8795,1.5204,-1.1588;-.3355,2.1594,-.6886;1.9412,1.9231,.1967; -457.11901068 294.85882111 -751.97783179 -1228.49708289 476.51925110 -911.59160909 454.47259841 2.00582304 30.000066845921 30.000066845921 60.000133691842 -30.009062919857 -2.677492710892 -32.686555630749 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 -525.3067 -525.2514 -525.2294 -525.2004 -525.1691 -524.2166 -25.5699 -25.2838 -25.1894 -25.0820 -24.9471 -23.0161 -11.1465 -11.0156 -10.9661 -10.8876 -10.7502 -8.7502 -7.9798 -7.7659 -7.5505 -7.2977 -6.8265 -5.3454 -5.2006 -5.1804 -5.1069 -5.0356 -4.1415 -4.0479 7.1648 8.6401 8.9831 9.5879 10.2304 11.3284 12.2571 12.7749 13.1666 13.6457 14.3821 26.5280 27.2670 27.7083 28.0770 28.9263 29.2215 30.0911 30.6207 30.6439 30.7905 31.2559 31.4092 31.6032 32.1111 32.8713 33.0612 34.3785 35.5269 35.7549 36.7079 37.4745 38.0211 38.4809 38.7874 39.8546 40.8829 42.1047 43.2083 43.8978 50.9386 52.0305 52.4477 52.8223 53.0222 53.3887 53.6134 53.6453 53.7038 53.7971 54.0004 54.2707 54.3551 54.4791 54.5930 54.7352 54.9302 55.0490 55.7346 56.1627 57.7530 59.1503 59.6533 60.2236 62.0642 71.8897 72.3416 72.6992 73.1525 73.6435 76.1102 78.1112 78.4577 79.0917 80.5511 80.9975 690.7482 694.8315 696.6666 697.6835 698.5105 701.6425 -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 -0.935023 0.418711 0.358373 0.437263 0.432651 0.418181 -0.912841 0.424389 -0.925447 0.405161 0.411031 0.397167 -0.900095 0.388071 -0.904148 0.396977 -0.910420 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 8.9350 0.5813 0.6416 0.5627 0.5673 0.5818 8.9128 0.5756 8.9254 0.5948 0.5890 0.6028 8.9001 0.6119 8.9041 0.6030 8.9104 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 -0.9350 0.4187 0.3584 0.4373 0.4327 0.4182 -0.9128 0.4244 -0.9254 0.4052 0.4110 0.3972 -0.9001 0.3881 -0.9041 0.3970 -0.9104 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5948 0.8479 1.5633 0.8563 0.8522 0.8415 1.5938 0.8391 1.6072 0.8404 1.5626 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5948 0.8479 1.5633 0.8563 0.8522 0.8415 1.5938 0.8391 1.6072 0.8404 1.5626 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1451 0.8302 0.2124 0.2183 0.1702 0.6972 0.6240 0.6233 0.6811 0.7101 0.1043 0.7395 0.1416 0.7552 0.1150 0.8011 0.8149 0.7976 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347099 -457.074672284399 0.98854 -0.50253 0.48601 -0.45322 0.19319 -0.26003 -0.44246 0.29498 -0.14748 0.57059 1.45033 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:.9118,-.347,-.9801;1.0469,-.5836,.8323;1.5003,-.6161,-1.6867;-.2317,.7593,-1.2555;-.0989,-1.6014,-.7578;1.6938,1.1392,-.3446;-2.0328,-.0693,.8993;-1.755,.5908,.2365;.8187,-.5574,1.7836;-.1168,-.3107,1.7529;-1.8351,-.9052,.4496;1.736,1.5967,1.0776;-.6964,-2.3444,-.4394;-.3067,-2.5517,.4134;-.8795,1.5209,-1.1594;-.3354,2.1591,-.6882;1.9406,1.9231,.1967; 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 294.8432376977 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 3.233e-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 -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:.9118,-.347,-.9801;1.0469,-.5836,.8323;1.5003,-.6161,-1.6867;-.2317,.7593,-1.2555;-.0989,-1.6014,-.7578;1.6938,1.1392,-.3446;-2.0328,-.0693,.8993;-1.755,.5908,.2365;.8187,-.5574,1.7836;-.1168,-.3107,1.7529;-1.8351,-.9052,.4496;1.736,1.5967,1.0776;-.6964,-2.3444,-.4394;-.3067,-2.5517,.4134;-.8795,1.5209,-1.1594;-.3354,2.1591,-.6882;1.9406,1.9231,.1967; -457.11899894 294.84323770 -751.96223664 -1228.46332296 476.50108632 -911.59144155 454.47244260 2.00582336 30.000068619673 30.000068619673 60.000137239346 -30.009012532649 -2.677480392055 -32.686492924704 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 -525.3162 -525.2506 -525.2240 -525.1967 -525.1748 -524.2185 -25.5712 -25.2828 -25.1908 -25.0865 -24.9461 -23.0182 -11.1504 -11.0151 -10.9648 -10.8892 -10.7509 -8.7512 -7.9823 -7.7647 -7.5490 -7.3016 -6.8279 -5.3470 -5.1977 -5.1790 -5.1124 -5.0376 -4.1429 -4.0502 7.1619 8.6348 8.9821 9.5947 10.2261 11.3280 12.2563 12.7757 13.1604 13.6470 14.3796 26.5267 27.2665 27.7127 28.0754 28.9338 29.2151 30.0955 30.6146 30.6462 30.7900 31.2538 31.4104 31.6022 32.1146 32.8646 33.0550 34.3783 35.5282 35.7499 36.7030 37.4618 38.0212 38.4812 38.7731 39.8617 40.8811 42.1000 43.2180 43.9291 50.9367 52.0280 52.4473 52.8223 53.0210 53.3835 53.6128 53.6395 53.7018 53.7984 54.0046 54.2714 54.3621 54.4811 54.5944 54.7318 54.9311 55.0479 55.7319 56.1589 57.7482 59.1569 59.6527 60.2157 62.0560 71.8959 72.3453 72.6883 73.1494 73.6396 76.1134 78.1097 78.4668 79.0840 80.5593 80.9859 690.7458 694.8324 696.6694 697.6924 698.5022 701.6415 -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 -0.935038 0.418675 0.358376 0.437306 0.432582 0.418203 -0.912873 0.424322 -0.925217 0.404968 0.410967 0.397269 -0.899828 0.387929 -0.904131 0.397006 -0.910517 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 8.9350 0.5813 0.6416 0.5627 0.5674 0.5818 8.9129 0.5757 8.9252 0.5950 0.5890 0.6027 8.8998 0.6121 8.9041 0.6030 8.9105 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 -0.9350 0.4187 0.3584 0.4373 0.4326 0.4182 -0.9129 0.4243 -0.9252 0.4050 0.4110 0.3973 -0.8998 0.3879 -0.9041 0.3970 -0.9105 1.6356 0.8610 0.8452 0.8432 0.8498 0.8632 1.5946 0.8481 1.5635 0.8565 0.8523 0.8415 1.5940 0.8390 1.6073 0.8404 1.5627 1.6356 0.8610 0.8452 0.8432 0.8498 0.8632 1.5946 0.8481 1.5635 0.8565 0.8523 0.8415 1.5940 0.8390 1.6073 0.8404 1.5627 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1452 0.8302 0.2123 0.2186 0.1700 0.6972 0.6241 0.6232 0.6812 0.7100 0.1042 0.7395 0.1418 0.7554 0.1150 0.8009 0.8151 0.7976 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006346858 -457.074669686297 0.99400 -0.50316 0.49084 -0.46578 0.19498 -0.27080 -0.43831 0.29383 -0.14448 0.57891 1.47146 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:.9119,-.3474,-.98;1.0474,-.5824,.8325;1.5004,-.6166,-1.6866;-.2308,.7598,-1.2559;-.1008,-1.6,-.7574;1.6933,1.1395,-.3448;-2.0308,-.0697,.9001;-1.7563,.5905,.236;.818,-.5594,1.7836;-.1166,-.3091,1.7529;-1.8359,-.9055,.4489;1.7356,1.5967,1.0775;-.6959,-2.3453,-.4396;-.3061,-2.5515,.4134;-.8794,1.5205,-1.1588;-.3354,2.1593,-.6884;1.9412,1.9229,.1968; 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 294.8563214116 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 3.232e-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 0.007 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:.9119,-.3474,-.98;1.0474,-.5824,.8325;1.5004,-.6166,-1.6866;-.2308,.7598,-1.2559;-.1008,-1.6,-.7574;1.6933,1.1395,-.3448;-2.0308,-.0697,.9001;-1.7563,.5905,.236;.818,-.5594,1.7836;-.1166,-.3091,1.7529;-1.8359,-.9055,.4489;1.7356,1.5967,1.0775;-.6959,-2.3453,-.4396;-.3061,-2.5515,.4134;-.8794,1.5205,-1.1588;-.3354,2.1593,-.6884;1.9412,1.9229,.1968; -457.11901064 294.85632141 -751.97533205 -1228.49076281 476.51543076 -911.59100365 454.47199301 2.00582438 30.000066953752 30.000066953752 60.000133907504 -30.009003379768 -2.677488904663 -32.686492284431 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 -525.3101 -525.2516 -525.2268 -525.1987 -525.1698 -524.2168 -25.5705 -25.2832 -25.1900 -25.0831 -24.9471 -23.0164 -11.1476 -11.0153 -10.9665 -10.8880 -10.7503 -8.7505 -7.9807 -7.7655 -7.5504 -7.2985 -6.8267 -5.3461 -5.1999 -5.1802 -5.1083 -5.0362 -4.1417 -4.0480 7.1640 8.6386 8.9831 9.5898 10.2298 11.3276 12.2571 12.7736 13.1652 13.6455 14.3822 26.5273 27.2666 27.7089 28.0770 28.9272 29.2202 30.0928 30.6194 30.6451 30.7906 31.2550 31.4101 31.6034 32.1116 32.8698 33.0583 34.3784 35.5271 35.7532 36.7063 37.4719 38.0210 38.4806 38.7849 39.8569 40.8837 42.1055 43.2112 43.9017 50.9379 52.0303 52.4475 52.8214 53.0223 53.3876 53.6134 53.6437 53.7031 53.7972 54.0016 54.2720 54.3554 54.4795 54.5939 54.7339 54.9291 55.0488 55.7342 56.1628 57.7526 59.1534 59.6518 60.2209 62.0622 71.8906 72.3391 72.6971 73.1509 73.6428 76.1102 78.1088 78.4596 79.0899 80.5537 80.9957 690.7479 694.8308 696.6699 697.6844 698.5085 701.6418 -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 -0.935033 0.418703 0.358383 0.437265 0.432641 0.418171 -0.912751 0.424381 -0.925401 0.405127 0.410966 0.397195 -0.900092 0.388042 -0.904126 0.396975 -0.910446 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 8.9350 0.5813 0.6416 0.5627 0.5674 0.5818 8.9128 0.5756 8.9254 0.5949 0.5890 0.6028 8.9001 0.6120 8.9041 0.6030 8.9104 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 -0.9350 0.4187 0.3584 0.4373 0.4326 0.4182 -0.9128 0.4244 -0.9254 0.4051 0.4110 0.3972 -0.9001 0.3880 -0.9041 0.3970 -0.9104 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5949 0.8480 1.5634 0.8563 0.8523 0.8415 1.5938 0.8391 1.6072 0.8404 1.5627 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5949 0.8480 1.5634 0.8563 0.8523 0.8415 1.5938 0.8391 1.6072 0.8404 1.5627 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1451 0.8302 0.2124 0.2184 0.1701 0.6972 0.6240 0.6233 0.6811 0.7100 0.1043 0.7395 0.1417 0.7552 0.1150 0.8010 0.8150 0.7976 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347204 -457.074672189793 0.98778 -0.50266 0.48512 -0.45574 0.19376 -0.26197 -0.44166 0.29479 -0.14686 0.57056 1.45026 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:.9119,-.3474,-.98;1.0474,-.5824,.8325;1.5004,-.6166,-1.6866;-.2308,.7598,-1.2559;-.1008,-1.6,-.7574;1.6933,1.1395,-.3448;-2.0308,-.0697,.9001;-1.7563,.5905,.236;.818,-.5594,1.7836;-.1166,-.3091,1.7529;-1.8359,-.9055,.4489;1.7356,1.5967,1.0775;-.6959,-2.3453,-.4396;-.3061,-2.5515,.4134;-.8794,1.5205,-1.1588;-.3354,2.1593,-.6884;1.9412,1.9229,.1968; 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 294.8563214116 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 3.232e-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 0.007 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:.9119,-.3474,-.98;1.0474,-.5824,.8325;1.5004,-.6166,-1.6866;-.2308,.7598,-1.2559;-.1008,-1.6,-.7574;1.6933,1.1395,-.3448;-2.0308,-.0697,.9001;-1.7563,.5905,.236;.818,-.5594,1.7836;-.1166,-.3091,1.7529;-1.8359,-.9055,.4489;1.7356,1.5967,1.0775;-.6959,-2.3453,-.4396;-.3061,-2.5515,.4134;-.8794,1.5205,-1.1588;-.3354,2.1593,-.6884;1.9412,1.9229,.1968; -457.11901251 294.85632141 -751.97533393 -1228.49085888 476.51552496 -911.59112182 454.47210930 2.00582413 30.000066954040 30.000066954040 60.000133908080 -30.009006819013 -2.677489017834 -32.686495836847 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 -525.3099 -525.2525 -525.2267 -525.1993 -525.1695 -524.2168 -25.5705 -25.2833 -25.1901 -25.0830 -24.9473 -23.0164 -11.1476 -11.0153 -10.9667 -10.8880 -10.7503 -8.7505 -7.9807 -7.7656 -7.5505 -7.2985 -6.8268 -5.3461 -5.1999 -5.1802 -5.1082 -5.0365 -4.1417 -4.0480 7.1641 8.6386 8.9831 9.5897 10.2299 11.3276 12.2570 12.7735 13.1653 13.6454 14.3822 26.5273 27.2666 27.7089 28.0770 28.9271 29.2202 30.0928 30.6194 30.6449 30.7905 31.2550 31.4101 31.6034 32.1115 32.8696 33.0584 34.3782 35.5270 35.7532 36.7063 37.4719 38.0209 38.4806 38.7850 39.8569 40.8836 42.1055 43.2112 43.9016 50.9379 52.0304 52.4475 52.8212 53.0223 53.3876 53.6133 53.6438 53.7030 53.7971 54.0016 54.2720 54.3552 54.4794 54.5939 54.7339 54.9290 55.0488 55.7342 56.1628 57.7526 59.1534 59.6517 60.2209 62.0622 71.8906 72.3389 72.6971 73.1508 73.6428 76.1102 78.1087 78.4595 79.0900 80.5536 80.9958 690.7477 694.8308 696.6700 697.6839 698.5084 701.6417 -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 -0.935033 0.418702 0.358383 0.437266 0.432643 0.418170 -0.912763 0.424387 -0.925400 0.405128 0.410971 0.397193 -0.900093 0.388043 -0.904132 0.396978 -0.910443 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 8.9350 0.5813 0.6416 0.5627 0.5674 0.5818 8.9128 0.5756 8.9254 0.5949 0.5890 0.6028 8.9001 0.6120 8.9041 0.6030 8.9104 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 -0.9350 0.4187 0.3584 0.4373 0.4326 0.4182 -0.9128 0.4244 -0.9254 0.4051 0.4110 0.3972 -0.9001 0.3880 -0.9041 0.3970 -0.9104 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5949 0.8480 1.5634 0.8563 0.8523 0.8415 1.5938 0.8391 1.6072 0.8404 1.5627 1.6356 0.8610 0.8452 0.8433 0.8497 0.8633 1.5949 0.8480 1.5634 0.8563 0.8523 0.8415 1.5938 0.8391 1.6072 0.8404 1.5627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1451 0.8302 0.2124 0.2184 0.1701 0.6972 0.6240 0.6233 0.6811 0.7100 0.1043 0.7395 0.1417 0.7552 0.1150 0.8010 0.8150 0.7976 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006347204 -457.074674069452 0.98778 -0.50261 0.48518 -0.45574 0.19369 -0.26204 -0.44166 0.29482 -0.14683 0.57063 1.45044