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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.6102,1.4494,.5662;2.5593,1.5638,.6298;1.4364,1.092,-.3342;-1.489,-.8163,-.7875;-1.9452,-.7736,.8457;-1.1406,-.6179,1.3898;1.1551,.4518,-1.8835;.3222,-.0696,-1.8245;-2.5512,-.0657,1.0694;.9864,1.1304,-2.5393;-1.1656,-.8779,-1.7155;-1.1595,-1.8122,-1.928;.3058,-.2426,2.2117;.7422,.4541,1.6751;.924,-.9736,2.2588; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2295513821 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.227e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.6102,1.4494,.5662;2.5593,1.5638,.6298;1.4364,1.092,-.3342;-1.489,-.8163,-.7875;-1.9452,-.7736,.8457;-1.1406,-.6179,1.3898;1.1551,.4518,-1.8835;.3222,-.0696,-1.8245;-2.5512,-.0657,1.0694;.9864,1.1304,-2.5393;-1.1656,-.8779,-1.7155;-1.1595,-1.8122,-1.928;.3058,-.2426,2.2117;.7422,.4541,1.6751;.924,-.9736,2.2588; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1105 GEPOL Volume 589.8060 GEPOL Surface-area 497.5363 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42470223 207.22955138 -588.65425361 -938.63136622 349.97711261 -0.04259619 -760.55170538 379.12700316 2.00606050 25.000007174835 25.000007174835 50.000014349671 -25.072164890741 -2.232222318188 -27.304387208930 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9948 -529.9695 -529.9631 -529.9484 -529.8973 -30.3795 -30.0928 -30.0529 -29.5755 -29.5487 -16.0985 -15.9712 -15.9250 -15.8445 -15.7977 -13.0987 -12.9938 -11.9120 -11.8737 -11.2305 -10.0343 -9.9708 -9.9639 -9.8801 -9.8066 3.4922 4.5767 4.6034 5.5144 5.5528 7.7652 8.7581 8.8655 10.0258 10.1209 22.6673 23.1090 23.6529 23.8442 24.0095 25.0056 25.2789 26.0575 26.2696 26.7817 27.0844 27.7679 28.0141 28.5725 29.1931 31.7098 31.7783 32.5802 32.7426 32.9853 33.3443 33.8018 33.9476 36.3847 36.6974 47.3756 47.5876 48.2672 48.3564 48.4751 48.6533 48.7038 48.7281 48.7573 48.8052 49.0234 49.0469 49.4274 49.4660 49.5918 52.4681 52.6475 53.5617 54.3177 54.4398 68.1682 69.0180 69.3302 69.4352 69.8837 74.7267 75.3332 75.5824 76.2246 76.4660 688.3816 688.5434 694.6314 694.9963 695.7290 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.926262 0.457561 0.461969 0.463873 -0.920885 0.463414 -0.921680 0.464287 0.458733 0.458098 -0.922862 0.458485 -0.918617 0.464992 0.458892 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9263 0.5424 0.5380 0.5361 8.9209 0.5366 8.9217 0.5357 0.5413 0.5419 8.9229 0.5415 8.9186 0.5350 0.5411 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9263 0.4576 0.4620 0.4639 -0.9209 0.4634 -0.9217 0.4643 0.4587 0.4581 -0.9229 0.4585 -0.9186 0.4650 0.4589 1.6074 0.7755 0.8143 0.8127 1.6192 0.8129 1.6181 0.8120 0.7738 0.7744 1.6162 0.7741 1.6232 0.8111 0.7745 1.6074 0.7755 0.8143 0.8127 1.6192 0.8129 1.6181 0.8120 0.7738 0.7744 1.6162 0.7741 1.6232 0.8111 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7751 0.6491 0.1525 0.1637 0.1640 0.6481 0.6500 0.7745 0.1623 0.6487 0.7752 0.1631 0.7746 0.6566 0.7737 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.003999812 -381.393063159026 0.59056 0.00309 0.59364 -0.10785 -0.02242 -0.13027 -0.36602 0.00372 -0.36229 0.70756 1.79847 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5842,1.4892,.5496;2.5407,1.5418,.6545;1.4397,1.1135,-.3503;-1.4834,-.8248,-.7758;-1.9456,-.7914,.8619;-1.1269,-.601,1.3781;1.1564,.4286,-1.8878;.3101,-.0745,-1.8361;-2.5406,-.06,1.0526;.9904,1.1331,-2.5213;-1.1915,-.8656,-1.7172;-1.1364,-1.8037,-1.9244;.3129,-.2225,2.2262;.7927,.423,1.6571;.8879,-.9936,2.2671; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.6941329341 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.279e-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 0.013 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5842,1.4892,.5496;2.5407,1.5418,.6545;1.4397,1.1135,-.3503;-1.4834,-.8248,-.7758;-1.9456,-.7914,.8619;-1.1269,-.601,1.3781;1.1564,.4286,-1.8878;.3101,-.0745,-1.8361;-2.5406,-.06,1.0526;.9904,1.1331,-2.5213;-1.1915,-.8656,-1.7172;-1.1364,-1.8037,-1.9244;.3129,-.2225,2.2262;.7927,.423,1.6571;.8879,-.9936,2.2671; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1114 GEPOL Volume 591.2599 GEPOL Surface-area 499.8700 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42611143 206.69413293 -588.12024436 -937.50966940 349.38942504 -0.04450630 -760.49910303 379.07299160 2.00620756 25.000002095626 25.000002095626 50.000004191253 -25.063390843408 -2.231321244111 -27.294712087519 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0232 -529.9966 -529.9808 -529.9765 -529.9562 -30.3570 -30.0690 -30.0374 -29.5587 -29.5346 -15.9579 -15.8786 -15.8478 -15.8062 -15.7714 -13.0813 -12.9400 -11.9928 -11.9224 -11.3426 -10.0078 -9.9606 -9.9528 -9.8886 -9.8371 3.4547 4.5381 4.5670 5.4817 5.5050 7.6906 8.7114 8.7915 9.9751 10.0509 22.7210 23.0542 23.6312 23.8671 23.9884 25.0351 25.4138 26.0769 26.2618 26.7863 27.1651 27.8019 28.0248 28.7032 29.2097 31.4603 31.6599 32.4434 32.6339 32.8742 33.2215 33.7316 33.9282 36.4872 36.8428 47.4769 47.6095 48.2518 48.3084 48.4652 48.6431 48.6758 48.7113 48.7516 48.7994 49.0017 49.0103 49.3867 49.4387 49.5533 52.3311 52.3675 53.6090 54.3309 54.3903 68.1123 68.9938 69.1981 69.2657 69.7423 74.4708 75.1790 75.3153 75.9540 76.2535 688.3652 688.4288 694.7937 694.9810 695.7867 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.922306 0.457372 0.461407 0.462978 -0.919698 0.462084 -0.920722 0.463228 0.458546 0.457815 -0.921531 0.458147 -0.917864 0.462073 0.458470 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9223 0.5426 0.5386 0.5370 8.9197 0.5379 8.9207 0.5368 0.5415 0.5422 8.9215 0.5419 8.9179 0.5379 0.5415 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9223 0.4574 0.4614 0.4630 -0.9197 0.4621 -0.9207 0.4632 0.4585 0.4578 -0.9215 0.4581 -0.9179 0.4621 0.4585 1.6145 0.7753 0.8146 0.8133 1.6207 0.8140 1.6195 0.8130 0.7739 0.7744 1.6182 0.7742 1.6235 0.8139 0.7743 1.6145 0.7753 0.8146 0.8133 1.6207 0.8140 1.6195 0.8130 0.7739 0.7744 1.6182 0.7742 1.6235 0.8139 0.7743 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7759 0.6497 0.1584 0.1641 0.1647 0.6482 0.6502 0.7749 0.1635 0.6491 0.7754 0.1639 0.7751 0.6547 0.7748 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.003999681 -381.394517083123 0.70033 0.00113 0.70146 -0.18555 -0.01732 -0.20287 -0.38606 0.00337 -0.38269 0.82441 2.09548 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5567,1.5241,.5374;2.5183,1.4937,.6764;1.4267,1.1198,-.3545;-1.485,-.8354,-.7658;-1.9359,-.8119,.8816;-1.1134,-.587,1.3814;1.1604,.4033,-1.8896;.2959,-.0722,-1.8346;-2.5181,-.054,1.0238;.9962,1.1349,-2.496;-1.2175,-.8499,-1.7176;-1.1029,-1.7881,-1.921;.3268,-.1956,2.2369;.8176,.4095,1.6267;.8645,-.9989,2.249; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.4497205121 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.336e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5567,1.5241,.5374;2.5183,1.4937,.6764;1.4267,1.1198,-.3545;-1.485,-.8354,-.7658;-1.9359,-.8119,.8816;-1.1134,-.587,1.3814;1.1604,.4033,-1.8896;.2959,-.0722,-1.8346;-2.5181,-.054,1.0238;.9962,1.1349,-2.496;-1.2175,-.8499,-1.7176;-1.1029,-1.7881,-1.921;.3268,-.1956,2.2369;.8176,.4095,1.6267;.8645,-.9989,2.249; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1115 GEPOL Volume 593.3564 GEPOL Surface-area 502.1723 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42650149 206.44972051 -587.87622201 -936.93180300 349.05558099 -0.04677840 -760.44519350 379.01869200 2.00635275 25.000000370904 25.000000370904 50.000000741808 -25.054148319832 -2.230509382759 -27.284657702591 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0440 -530.0284 -530.0277 -530.0122 -530.0011 -30.3413 -30.0472 -30.0253 -29.5355 -29.5193 -15.8244 -15.7815 -15.7779 -15.7563 -15.6943 -13.0666 -12.8987 -12.0881 -11.9805 -11.4707 -9.9881 -9.9625 -9.9456 -9.8842 -9.8474 3.4044 4.4878 4.5371 5.4518 5.4632 7.6024 8.6547 8.7117 9.9012 9.9668 22.7105 23.0264 23.5965 23.8596 23.9327 25.0584 25.5048 26.0996 26.2792 26.7918 27.2814 27.8441 28.0377 28.8579 29.3059 31.3292 31.5514 32.2291 32.5193 32.7272 33.1998 33.7344 33.9501 36.5768 37.0063 47.5726 47.6469 48.2234 48.2807 48.4206 48.5806 48.6741 48.6999 48.7925 48.8100 49.0005 49.0164 49.3970 49.4380 49.5354 51.9811 52.1210 53.6212 54.2883 54.3343 67.9917 68.8453 69.0287 69.1332 69.4651 74.2642 74.8797 75.0640 75.5360 75.9714 688.3160 688.3419 694.9044 694.9583 695.8161 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.918877 0.457240 0.460693 0.461871 -0.918068 0.460599 -0.919887 0.462089 0.458178 0.457518 -0.919802 0.457816 -0.917256 0.460229 0.457655 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9189 0.5428 0.5393 0.5381 8.9181 0.5394 8.9199 0.5379 0.5418 0.5425 8.9198 0.5422 8.9173 0.5398 0.5423 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9189 0.4572 0.4607 0.4619 -0.9181 0.4606 -0.9199 0.4621 0.4582 0.4575 -0.9198 0.4578 -0.9173 0.4602 0.4577 1.6206 0.7752 0.8150 0.8140 1.6229 0.8153 1.6208 0.8139 0.7740 0.7745 1.6209 0.7743 1.6237 0.8152 0.7746 1.6206 0.7752 0.8150 0.8140 1.6229 0.8153 1.6208 0.8139 0.7740 0.7745 1.6209 0.7743 1.6237 0.8152 0.7746 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7764 0.6503 0.1629 0.1645 0.1653 0.6489 0.6508 0.7754 0.1646 0.6493 0.7758 0.1650 0.7756 0.6522 0.7758 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004019781 -381.394798821620 0.76473 -0.00096 0.76377 -0.26458 -0.00948 -0.27407 -0.42617 0.00048 -0.42569 0.91634 2.32915 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5572,1.5071,.5419;2.5101,1.5111,.6697;1.4263,1.1163,-.3544;-1.4867,-.8306,-.7677;-1.9339,-.8089,.8792;-1.1135,-.5915,1.3821;1.1618,.3995,-1.888;.2968,-.0742,-1.8341;-2.514,-.053,1.0241;.9997,1.1309,-2.4934;-1.2157,-.8483,-1.717;-1.1074,-1.784,-1.9204;.3271,-.2006,2.2329;.8126,.4143,1.6345;.8702,-.9961,2.245; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.8381490714 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.311e-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 0.019 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5572,1.5071,.5419;2.5101,1.5111,.6697;1.4263,1.1163,-.3544;-1.4867,-.8306,-.7677;-1.9339,-.8089,.8792;-1.1135,-.5915,1.3821;1.1618,.3995,-1.888;.2968,-.0742,-1.8341;-2.514,-.053,1.0241;.9997,1.1309,-2.4934;-1.2157,-.8483,-1.717;-1.1074,-1.784,-1.9204;.3271,-.2006,2.2329;.8126,.4143,1.6345;.8702,-.9961,2.245; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1117 GEPOL Volume 591.9062 GEPOL Surface-area 500.7536 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42667643 206.83814907 -588.26482550 -937.69381404 349.42898854 -0.04607440 -760.50014613 379.07346970 2.00620779 25.000000332222 25.000000332222 50.000000664444 -25.061910778614 -2.231253751720 -27.293164530334 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0159 -530.0141 -530.0001 -529.9980 -529.9919 -30.3733 -30.0678 -30.0671 -29.5669 -29.5463 -15.8861 -15.8175 -15.8062 -15.8009 -15.7487 -13.0730 -12.9234 -12.0660 -11.9869 -11.4547 -9.9934 -9.9682 -9.9482 -9.8824 -9.8561 3.4396 4.5402 4.5620 5.4821 5.5217 7.6627 8.7213 8.7505 9.9765 10.0004 22.7001 23.0188 23.6048 23.8698 23.9621 25.0719 25.4956 26.1039 26.2956 26.8152 27.2510 27.8588 28.0514 28.8639 29.3287 31.3984 31.5859 32.2628 32.5786 32.8160 33.2561 33.7826 33.9697 36.6091 36.9995 47.5943 47.6618 48.2170 48.2682 48.4195 48.5789 48.6607 48.6874 48.7708 48.7807 48.9885 48.9992 49.3998 49.4360 49.5375 52.0578 52.1330 53.6266 54.2914 54.3620 68.1641 68.9566 69.1391 69.2108 69.7489 74.4306 75.1445 75.1938 75.7936 76.1148 688.3843 688.4096 694.9621 694.9965 695.8559 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919934 0.457732 0.460951 0.462137 -0.918383 0.460942 -0.920012 0.462307 0.458206 0.457470 -0.920033 0.457926 -0.918255 0.461390 0.457556 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9199 0.5423 0.5390 0.5379 8.9184 0.5391 8.9200 0.5377 0.5418 0.5425 8.9200 0.5421 8.9183 0.5386 0.5424 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9199 0.4577 0.4610 0.4621 -0.9184 0.4609 -0.9200 0.4623 0.4582 0.4575 -0.9200 0.4579 -0.9183 0.4614 0.4576 1.6192 0.7746 0.8151 0.8140 1.6226 0.8153 1.6208 0.8137 0.7739 0.7745 1.6207 0.7742 1.6227 0.8145 0.7747 1.6192 0.7746 0.8151 0.8140 1.6226 0.8153 1.6208 0.8137 0.7739 0.7745 1.6207 0.7742 1.6227 0.8145 0.7747 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7758 0.6499 0.1627 0.1649 0.1653 0.6488 0.6508 0.7754 0.1646 0.6490 0.7758 0.1651 0.7755 0.6516 0.7758 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004025061 -381.394994663999 0.75032 0.00404 0.75436 -0.21175 -0.01005 -0.22180 -0.42656 -0.00171 -0.42827 0.89536 2.27582 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5501,1.5115,.5401;2.5034,1.4911,.6758;1.4179,1.1138,-.3526;-1.4871,-.8286,-.7671;-1.929,-.811,.8814;-1.1096,-.5949,1.3845;1.1614,.3947,-1.8854;.2941,-.0739,-1.8324;-2.5054,-.0532,1.0199;1.0036,1.1279,-2.4879;-1.2183,-.8449,-1.7164;-1.1019,-1.7781,-1.9192;.3311,-.196,2.2303;.8063,.4238,1.631;.8739,-.9898,2.2321; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.0753705505 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.293e-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 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5501,1.5115,.5401;2.5034,1.4911,.6758;1.4179,1.1138,-.3526;-1.4871,-.8286,-.7671;-1.929,-.811,.8814;-1.1096,-.5949,1.3845;1.1614,.3947,-1.8854;.2941,-.0739,-1.8324;-2.5054,-.0532,1.0199;1.0036,1.1279,-2.4879;-1.2183,-.8449,-1.7164;-1.1019,-1.7781,-1.9192;.3311,-.196,2.2303;.8063,.4238,1.631;.8739,-.9898,2.2321; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1116 GEPOL Volume 591.5188 GEPOL Surface-area 500.3140 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42679685 207.07537055 -588.50216740 -938.12880414 349.62663674 -0.04622785 -760.51154282 379.08474598 2.00617817 24.999999865559 24.999999865559 49.999999731119 -25.063702345099 -2.231497926322 -27.295200271421 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0032 -530.0014 -529.9909 -529.9901 -529.9859 -30.3855 -30.0796 -30.0748 -29.5712 -29.5537 -15.8854 -15.8340 -15.8227 -15.8058 -15.7564 -13.0722 -12.9180 -12.0766 -11.9904 -11.4676 -9.9923 -9.9685 -9.9472 -9.8773 -9.8524 3.4455 4.5469 4.5789 5.5005 5.5369 7.6768 8.7485 8.7661 10.0090 10.0168 22.6857 23.0180 23.6095 23.8726 23.9533 25.0812 25.4899 26.1061 26.3123 26.8145 27.2669 27.8635 28.0495 28.9005 29.3708 31.4188 31.5954 32.2604 32.5986 32.8050 33.2823 33.8153 34.0098 36.6442 37.0725 47.6296 47.6934 48.2090 48.2661 48.4141 48.5776 48.6555 48.6808 48.7656 48.7725 48.9842 48.9945 49.4100 49.4418 49.5395 52.0122 52.0997 53.6301 54.2957 54.3655 68.1846 68.9746 69.1732 69.2607 69.7297 74.5128 75.2281 75.2841 75.9019 76.1421 688.4163 688.4507 695.0240 695.0375 695.8937 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919611 0.457774 0.460953 0.462077 -0.918280 0.460861 -0.920066 0.462337 0.458145 0.457449 -0.919784 0.457952 -0.918569 0.461425 0.457338 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9196 0.5422 0.5390 0.5379 8.9183 0.5391 8.9201 0.5377 0.5419 0.5426 8.9198 0.5420 8.9186 0.5386 0.5427 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9196 0.4578 0.4610 0.4621 -0.9183 0.4609 -0.9201 0.4623 0.4581 0.4574 -0.9198 0.4580 -0.9186 0.4614 0.4573 1.6201 0.7746 0.8152 0.8142 1.6227 0.8155 1.6208 0.8137 0.7739 0.7745 1.6211 0.7741 1.6223 0.8148 0.7749 1.6201 0.7746 0.8152 0.8142 1.6227 0.8155 1.6208 0.8137 0.7739 0.7745 1.6211 0.7741 1.6223 0.8148 0.7749 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7758 0.6496 0.1639 0.1653 0.1654 0.6489 0.6508 0.7754 0.1648 0.6487 0.7758 0.1655 0.7755 0.6507 0.7760 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004037146 -381.395072871632 0.75299 0.00457 0.75756 -0.22515 -0.00948 -0.23463 -0.42948 -0.00465 -0.43413 0.90411 2.29807 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5406,1.5146,.5369;2.4907,1.4696,.6838;1.4086,1.1091,-.3523;-1.4868,-.8289,-.7635;-1.9216,-.8173,.8893;-1.1026,-.5937,1.3904;1.1593,.3854,-1.8816;.2856,-.0716,-1.829;-2.4916,-.0502,1.0049;1.0099,1.1247,-2.4778;-1.2273,-.8387,-1.7156;-1.0864,-1.7691,-1.9177;.3388,-.1877,2.2329;.8003,.4342,1.6229;.8729,-.9881,2.2105; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2875209008 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.277e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5406,1.5146,.5369;2.4907,1.4696,.6838;1.4086,1.1091,-.3523;-1.4868,-.8289,-.7635;-1.9216,-.8173,.8893;-1.1026,-.5937,1.3904;1.1593,.3854,-1.8816;.2856,-.0716,-1.829;-2.4916,-.0502,1.0049;1.0099,1.1247,-2.4778;-1.2273,-.8387,-1.7156;-1.0864,-1.7691,-1.9177;.3388,-.1877,2.2329;.8003,.4342,1.6229;.8729,-.9881,2.2105; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1112 GEPOL Volume 591.5972 GEPOL Surface-area 500.2905 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42696029 207.28752090 -588.71448119 -938.50614834 349.79166715 -0.04678944 -760.51518797 379.08822768 2.00616936 24.999997933957 24.999997933957 49.999995867914 -25.063692212022 -2.231613999794 -27.295306211816 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0125 -530.0063 -530.0054 -529.9952 -529.9900 -30.3942 -30.0871 -30.0784 -29.5657 -29.5580 -15.8757 -15.8445 -15.8275 -15.7993 -15.7489 -13.0617 -12.9101 -12.0940 -12.0085 -11.5036 -9.9896 -9.9703 -9.9500 -9.8737 -9.8496 3.4379 4.5470 4.5833 5.5049 5.5481 7.6736 8.7581 8.7665 10.0024 10.0354 22.6706 23.0193 23.6084 23.8807 23.9431 25.0797 25.4875 26.1013 26.3192 26.8173 27.2726 27.8591 28.0349 28.9505 29.4198 31.4315 31.5859 32.2149 32.5738 32.7761 33.3369 33.8540 34.0445 36.6903 37.1571 47.6697 47.7377 48.2018 48.2644 48.4102 48.5822 48.6478 48.6756 48.7543 48.7743 48.9765 48.9877 49.4250 49.4442 49.5405 51.8993 52.0222 53.6186 54.2679 54.3573 68.1908 68.9133 69.1301 69.2874 69.7253 74.5635 75.2151 75.3391 75.9195 76.1282 688.4268 688.4709 695.0660 695.0983 695.9313 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.918991 0.457867 0.461109 0.461835 -0.918182 0.460513 -0.920177 0.462317 0.458150 0.457561 -0.919380 0.458150 -0.919565 0.461685 0.457110 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9190 0.5421 0.5389 0.5382 8.9182 0.5395 8.9202 0.5377 0.5419 0.5424 8.9194 0.5419 8.9196 0.5383 0.5429 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9190 0.4579 0.4611 0.4618 -0.9182 0.4605 -0.9202 0.4623 0.4581 0.4576 -0.9194 0.4581 -0.9196 0.4617 0.4571 1.6216 0.7745 0.8151 0.8144 1.6230 0.8160 1.6209 0.8138 0.7738 0.7744 1.6219 0.7739 1.6212 0.8147 0.7751 1.6216 0.7745 0.8151 0.8144 1.6230 0.8160 1.6209 0.8138 0.7738 0.7744 1.6219 0.7739 1.6212 0.8147 0.7751 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7756 0.6486 0.1661 0.1661 0.1657 0.6489 0.6507 0.7754 0.1656 0.6479 0.7757 0.1664 0.7753 0.6483 0.7760 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004054553 -381.395141828768 0.76655 0.00713 0.77368 -0.23047 -0.00599 -0.23646 -0.45920 -0.01167 -0.47088 0.93607 2.37929 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5382,1.5174,.5351;2.4872,1.4588,.6892;1.4057,1.1078,-.3527;-1.4865,-.8301,-.7626;-1.92,-.8167,.8906;-1.1011,-.5925,1.392;1.1565,.3846,-1.8791;.282,-.0706,-1.8281;-2.4894,-.0499,1.0019;1.0123,1.1235,-2.4771;-1.229,-.8387,-1.7151;-1.0814,-1.7674,-1.9185;.3412,-.1875,2.2309;.7994,.4404,1.623;.8754,-.9867,2.2047; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3842766040 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.274e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5382,1.5174,.5351;2.4872,1.4588,.6892;1.4057,1.1078,-.3527;-1.4865,-.8301,-.7626;-1.92,-.8167,.8906;-1.1011,-.5925,1.392;1.1565,.3846,-1.8791;.282,-.0706,-1.8281;-2.4894,-.0499,1.0019;1.0123,1.1235,-2.4771;-1.229,-.8387,-1.7151;-1.0814,-1.7674,-1.9185;.3412,-.1875,2.2309;.7994,.4404,1.623;.8754,-.9867,2.2047; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1111 GEPOL Volume 591.5196 GEPOL Surface-area 500.2186 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42700676 207.38427660 -588.81128336 -938.69098690 349.87970354 -0.04681922 -760.51446905 379.08746229 2.00617152 24.999997611294 24.999997611294 49.999995222588 -25.063786195156 -2.231694950407 -27.295481145563 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0065 -530.0047 -530.0040 -529.9897 -529.9854 -30.3952 -30.0861 -30.0788 -29.5656 -29.5529 -15.8748 -15.8559 -15.8339 -15.8054 -15.7549 -13.0574 -12.9035 -12.0948 -12.0019 -11.5028 -9.9889 -9.9699 -9.9492 -9.8697 -9.8462 3.4389 4.5471 4.5897 5.5100 5.5556 7.6795 8.7585 8.7739 10.0067 10.0418 22.6737 23.0214 23.6191 23.8859 23.9429 25.0755 25.4747 26.0975 26.3253 26.8098 27.2678 27.8492 28.0257 28.9521 29.4210 31.4378 31.5866 32.2162 32.5838 32.7707 33.3546 33.8662 34.0616 36.6911 37.1776 47.6819 47.7493 48.2056 48.2725 48.4159 48.5907 48.6426 48.6784 48.7547 48.7702 48.9730 48.9870 49.4313 49.4469 49.5420 51.8770 52.0134 53.6127 54.2599 54.3468 68.1910 68.9416 69.1413 69.3040 69.7142 74.5842 75.2277 75.3598 75.9476 76.1578 688.4363 688.4820 695.0825 695.1106 695.9489 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.918933 0.457854 0.461199 0.461842 -0.918304 0.460527 -0.920280 0.462440 0.458073 0.457672 -0.919300 0.458202 -0.919627 0.461624 0.457011 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9189 0.5421 0.5388 0.5382 8.9183 0.5395 8.9203 0.5376 0.5419 0.5423 8.9193 0.5418 8.9196 0.5384 0.5430 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9189 0.4579 0.4612 0.4618 -0.9183 0.4605 -0.9203 0.4624 0.4581 0.4577 -0.9193 0.4582 -0.9196 0.4616 0.4570 1.6220 0.7745 0.8151 0.8145 1.6227 0.8160 1.6208 0.8137 0.7738 0.7743 1.6220 0.7738 1.6211 0.8148 0.7752 1.6220 0.7745 0.8151 0.8145 1.6227 0.8160 1.6208 0.8137 0.7738 0.7743 1.6220 0.7738 1.6211 0.8148 0.7752 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7756 0.6481 0.1668 0.1666 0.1658 0.6489 0.6503 0.7754 0.1659 0.6474 0.7755 0.1667 0.7752 0.6476 0.7760 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004059093 -381.395158369451 0.77377 0.00789 0.78166 -0.23698 -0.00576 -0.24274 -0.46012 -0.01422 -0.47435 0.94600 2.40454 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5382,1.5174,.5351;2.4872,1.4588,.6892;1.4057,1.1078,-.3527;-1.4865,-.8301,-.7626;-1.92,-.8167,.8906;-1.1011,-.5925,1.392;1.1565,.3846,-1.8791;.282,-.0706,-1.8281;-2.4894,-.0499,1.0019;1.0123,1.1235,-2.4771;-1.229,-.8387,-1.7151;-1.0814,-1.7674,-1.9185;.3412,-.1875,2.2309;.7994,.4404,1.623;.8754,-.9867,2.2047; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3842766040 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.274e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.5382,1.5174,.5351;2.4872,1.4588,.6892;1.4057,1.1078,-.3527;-1.4865,-.8301,-.7626;-1.92,-.8167,.8906;-1.1011,-.5925,1.392;1.1565,.3846,-1.8791;.282,-.0706,-1.8281;-2.4894,-.0499,1.0019;1.0123,1.1235,-2.4771;-1.229,-.8387,-1.7151;-1.0814,-1.7674,-1.9185;.3412,-.1875,2.2309;.7994,.4404,1.623;.8754,-.9867,2.2047; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1111 GEPOL Volume 591.5196 GEPOL Surface-area 500.2186 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42701079 207.38427660 -588.81128739 -938.69143788 349.88015048 -0.04681990 -760.51474238 379.08773159 2.00617081 24.999997610814 24.999997610814 49.999995221629 -25.063794772645 -2.231695863336 -27.295490635981 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0112 -530.0048 -530.0027 -529.9883 -529.9863 -30.3953 -30.0869 -30.0783 -29.5650 -29.5539 -15.8753 -15.8553 -15.8347 -15.8053 -15.7553 -13.0571 -12.9038 -12.0950 -12.0018 -11.5026 -9.9884 -9.9700 -9.9493 -9.8694 -9.8471 3.4391 4.5471 4.5900 5.5104 5.5552 7.6793 8.7584 8.7737 10.0070 10.0411 22.6738 23.0212 23.6194 23.8858 23.9428 25.0759 25.4744 26.0979 26.3256 26.8091 27.2676 27.8494 28.0259 28.9524 29.4206 31.4372 31.5862 32.2162 32.5838 32.7702 33.3543 33.8664 34.0616 36.6913 37.1774 47.6814 47.7494 48.2060 48.2726 48.4154 48.5907 48.6426 48.6785 48.7539 48.7706 48.9733 48.9867 49.4314 49.4469 49.5417 51.8766 52.0134 53.6127 54.2598 54.3468 68.1906 68.9422 69.1416 69.3044 69.7132 74.5839 75.2277 75.3602 75.9477 76.1576 688.4362 688.4812 695.0830 695.1093 695.9483 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919019 0.457873 0.461243 0.461833 -0.918298 0.460513 -0.920272 0.462443 0.458079 0.457678 -0.919295 0.458210 -0.919676 0.461659 0.457029 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9190 0.5421 0.5388 0.5382 8.9183 0.5395 8.9203 0.5376 0.5419 0.5423 8.9193 0.5418 8.9197 0.5383 0.5430 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9190 0.4579 0.4612 0.4618 -0.9183 0.4605 -0.9203 0.4624 0.4581 0.4577 -0.9193 0.4582 -0.9197 0.4617 0.4570 1.6219 0.7744 0.8150 0.8145 1.6228 0.8161 1.6208 0.8137 0.7738 0.7743 1.6220 0.7738 1.6210 0.8148 0.7752 1.6219 0.7744 0.8150 0.8145 1.6228 0.8161 1.6208 0.8137 0.7738 0.7743 1.6220 0.7738 1.6210 0.8148 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7755 0.6480 0.1668 0.1666 0.1658 0.6488 0.6503 0.7754 0.1659 0.6474 0.7755 0.1667 0.7752 0.6475 0.7760 0 1 0 2 0 13 2 6 3 4 3 10 4 5 4 8 5 12 6 7 6 9 7 10 10 11 12 13 12 14 -0.004059093 -381.395162403386 0.77377 0.00775 0.78152 -0.23698 -0.00573 -0.24271 -0.46012 -0.01439 -0.47452 0.94597 2.40445