Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1217,-1.1985,1.114;-.1714,-1.091,1.3136;-1.4448,-.2782,.9895;1.0041,2.3272,.6005;-1.4211,-1.0387,-1.941;.631,-.6416,-1.4868;-1.9175,1.3905,.5898;-2.0874,1.8397,1.4322;1.6713,-.8294,1.3901;1.7147,-.5574,.4531;-1.0573,1.7553,.2811;1.9901,-1.7383,1.3868;-.7738,-1.6297,-1.5514;-.9572,-1.5771,-.5828;.5193,2.3112,-.2328;.8639,1.5188,-.6952;1.4006,-.0575,-1.2816;2.0322,-.1756,-1.9967; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.3767722390 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 3.452e-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 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1217,-1.1985,1.114;-.1714,-1.091,1.3136;-1.4448,-.2782,.9895;1.0041,2.3272,.6005;-1.4211,-1.0387,-1.941;.631,-.6416,-1.4868;-1.9175,1.3905,.5898;-2.0874,1.8397,1.4322;1.6713,-.8294,1.3901;1.7147,-.5574,.4531;-1.0573,1.7553,.2811;1.9901,-1.7383,1.3868;-.7738,-1.6297,-1.5514;-.9572,-1.5771,-.5828;.5193,2.3112,-.2328;.8639,1.5188,-.6952;1.4006,-.0575,-1.2816;2.0322,-.1756,-1.9967; 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 1310 GEPOL Volume 707.9183 GEPOL Surface-area 584.7148 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.71764737 298.37677224 -756.09441961 -1224.93229070 468.83787109 -0.05686277 -912.56535165 454.84770429 2.00630968 29.999959608023 29.999959608023 59.999919216047 -30.065811363350 -2.677945289498 -32.743756652847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3487 -530.1141 -530.0831 -530.0788 -529.9911 -529.7287 -30.5370 -30.1487 -30.0313 -30.0117 -29.6759 -29.3836 -16.3088 -15.9029 -15.7909 -15.7465 -15.7209 -15.5548 -13.1265 -12.7827 -12.3832 -12.1759 -12.0467 -11.5646 -10.2345 -10.0429 -9.9980 -9.9662 -9.8381 -9.6673 2.9899 4.4881 4.6898 4.9598 5.5146 6.6772 7.9066 8.1437 8.6369 9.2493 9.5329 9.6111 22.4804 22.6735 23.2585 23.7526 23.9677 24.5953 25.1541 25.4076 25.6137 26.5848 27.0214 27.0471 27.7138 27.9340 28.2651 28.3776 29.1070 30.3473 31.1766 31.3195 31.5367 32.4070 32.5351 33.4112 33.4955 34.0291 34.4274 36.3407 38.0294 39.4077 46.8337 47.5223 48.0616 48.2362 48.3585 48.4510 48.5360 48.6224 48.6501 48.7463 48.7785 48.8816 49.1123 49.2387 49.3663 49.3843 49.5768 50.1715 51.4490 53.3961 53.4979 54.0078 54.2438 55.8296 67.6639 68.1350 68.4663 69.1712 69.7494 70.5584 73.4950 73.7175 74.2499 74.7968 75.1191 75.3684 687.2359 688.8701 692.6246 694.5490 694.6808 696.4458 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.949202 0.442023 0.447951 0.458898 0.458720 0.467285 -0.916706 0.456456 -0.910167 0.458452 0.456604 0.458523 -0.912568 0.455120 -0.910941 0.466528 -0.898878 0.471902 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9492 0.5580 0.5520 0.5411 0.5413 0.5327 8.9167 0.5435 8.9102 0.5415 0.5434 0.5415 8.9126 0.5449 8.9109 0.5335 8.8989 0.5281 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9492 0.4420 0.4480 0.4589 0.4587 0.4673 -0.9167 0.4565 -0.9102 0.4585 0.4566 0.4585 -0.9126 0.4551 -0.9109 0.4665 -0.8989 0.4719 1.5888 0.8303 0.8272 0.7741 0.7740 0.8075 1.6195 0.7760 1.6256 0.8117 0.8189 0.7743 1.6313 0.8221 1.6344 0.8050 1.6863 0.7631 1.5888 0.8303 0.8272 0.7741 0.7740 0.8075 1.6195 0.7760 1.6256 0.8117 0.8189 0.7743 1.6313 0.8221 1.6344 0.8050 1.6863 0.7631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6941 0.6756 0.1706 0.1370 0.1509 0.7739 0.7745 0.1717 0.6322 0.7772 0.6605 0.6853 0.7761 0.1222 0.1575 0.6528 0.6715 0.1329 0.7603 0 1 0 2 0 13 1 8 2 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 15 16 16 17 -0.006009647 -457.675830783709 1.28212 0.22641 1.50853 0.30789 0.09573 0.40361 -0.25122 -0.19979 -0.45101 1.62542 4.13148 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1234,-1.1973,1.1168;-.174,-1.0888,1.3176;-1.4459,-.2793,.9872;1.0034,2.334,.5937;-1.4217,-1.0493,-1.9555;.6335,-.6417,-1.4859;-1.9166,1.3901,.5926;-2.085,1.8287,1.433;1.6689,-.8316,1.3877;1.7167,-.5598,.4515;-1.0556,1.7573,.291;1.9912,-1.7382,1.3865;-.7704,-1.6278,-1.5458;-.9666,-1.5614,-.5808;.5183,2.311,-.2375;.8645,1.5161,-.6928;1.402,-.0562,-1.2816;2.0357,-.1762,-1.9952; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.5096300808 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 3.433e-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 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1234,-1.1973,1.1168;-.174,-1.0888,1.3176;-1.4459,-.2793,.9872;1.0034,2.334,.5937;-1.4217,-1.0493,-1.9555;.6335,-.6417,-1.4859;-1.9166,1.3901,.5926;-2.085,1.8287,1.433;1.6689,-.8316,1.3877;1.7167,-.5598,.4515;-1.0556,1.7573,.291;1.9912,-1.7382,1.3865;-.7704,-1.6278,-1.5458;-.9666,-1.5614,-.5808;.5183,2.311,-.2375;.8645,1.5161,-.6928;1.402,-.0562,-1.2816;2.0357,-.1762,-1.9952; 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 1308 GEPOL Volume 707.3931 GEPOL Surface-area 584.1632 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71777648 298.50963008 -756.22740656 -1225.19817828 468.97077172 -0.05684378 -912.58327296 454.86549648 2.00627060 29.999958711077 29.999958711077 59.999917422153 -30.068370749007 -2.678217573260 -32.746588322267 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3481 -530.1025 -530.0945 -530.0689 -529.9641 -529.7217 -30.5379 -30.1634 -30.0428 -30.0112 -29.6927 -29.3968 -16.3111 -15.9062 -15.8026 -15.7442 -15.7374 -15.5721 -13.1272 -12.7879 -12.3764 -12.1821 -12.0511 -11.5666 -10.2345 -10.0402 -9.9984 -9.9676 -9.8435 -9.6723 3.0030 4.5195 4.6828 4.9667 5.5266 6.6945 7.9217 8.1701 8.6490 9.2679 9.5578 9.6399 22.4863 22.6707 23.2678 23.7511 23.9981 24.5897 25.1542 25.4114 25.6479 26.5998 27.0348 27.0603 27.7328 27.9305 28.2682 28.3674 29.1223 30.3624 31.1798 31.3491 31.5481 32.4398 32.5107 33.4080 33.5512 34.0132 34.4307 36.3747 38.0137 39.4035 46.8468 47.5241 48.0707 48.2317 48.3661 48.4487 48.5382 48.6216 48.6434 48.7471 48.7739 48.8667 49.1117 49.2383 49.3539 49.3811 49.5808 50.1827 51.4466 53.4032 53.5071 53.9914 54.2358 55.8364 67.8006 68.1654 68.5239 69.3481 69.7581 70.6218 73.5190 73.7156 74.2220 74.8469 75.2190 75.4774 687.2525 688.9244 692.6291 694.6063 694.7019 696.4901 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.949093 0.442151 0.448291 0.458773 0.458846 0.467581 -0.916334 0.456376 -0.910123 0.458395 0.456302 0.458448 -0.913047 0.455210 -0.911097 0.466506 -0.899100 0.471915 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9491 0.5578 0.5517 0.5412 0.5412 0.5324 8.9163 0.5436 8.9101 0.5416 0.5437 0.5416 8.9130 0.5448 8.9111 0.5335 8.8991 0.5281 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9491 0.4422 0.4483 0.4588 0.4588 0.4676 -0.9163 0.4564 -0.9101 0.4584 0.4563 0.4584 -0.9130 0.4552 -0.9111 0.4665 -0.8991 0.4719 1.5890 0.8303 0.8269 0.7740 0.7739 0.8072 1.6200 0.7759 1.6256 0.8117 0.8192 0.7743 1.6303 0.8220 1.6341 0.8052 1.6861 0.7631 1.5890 0.8303 0.8269 0.7740 0.7739 0.8072 1.6200 0.7759 1.6256 0.8117 0.8192 0.7743 1.6303 0.8220 1.6341 0.8052 1.6861 0.7631 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6943 0.6753 0.1715 0.1369 0.1509 0.7741 0.7745 0.1719 0.6317 0.7773 0.6612 0.6854 0.7761 0.1224 0.1573 0.6518 0.6714 0.1332 0.7603 0 1 0 2 0 13 1 8 2 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 15 16 16 17 -0.006008566 -457.675963531594 1.28072 0.22547 1.50619 0.30371 0.09352 0.39723 -0.26148 -0.19737 -0.45885 1.62387 4.12754 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1285,-1.1946,1.1142;-.1789,-1.0921,1.3172;-1.4465,-.2751,.9919;1.0049,2.3423,.5874;-1.4254,-1.0564,-1.9587;.6344,-.6393,-1.486;-1.9185,1.3905,.5966;-2.0763,1.8234,1.4394;1.6657,-.8346,1.387;1.7146,-.5616,.4515;-1.059,1.7555,.2889;1.9906,-1.7399,1.3861;-.7669,-1.6256,-1.546;-.9592,-1.5583,-.5804;.5166,2.3121,-.2411;.8639,1.5152,-.6921;1.4038,-.0549,-1.2809;2.0397,-.1771,-1.9924; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.5333790483 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 3.422e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1285,-1.1946,1.1142;-.1789,-1.0921,1.3172;-1.4465,-.2751,.9919;1.0049,2.3423,.5874;-1.4254,-1.0564,-1.9587;.6344,-.6393,-1.486;-1.9185,1.3905,.5966;-2.0763,1.8234,1.4394;1.6657,-.8346,1.387;1.7146,-.5616,.4515;-1.059,1.7555,.2889;1.9906,-1.7399,1.3861;-.7669,-1.6256,-1.546;-.9592,-1.5583,-.5804;.5166,2.3121,-.2411;.8639,1.5152,-.6921;1.4038,-.0549,-1.2809;2.0397,-.1771,-1.9924; 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 1310 GEPOL Volume 707.1252 GEPOL Surface-area 583.7841 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71778965 298.53337905 -756.25116870 -1225.25169716 469.00052846 -0.05679955 -912.59585286 454.87806321 2.00624283 29.999959892081 29.999959892081 59.999919784162 -30.069792523013 -2.678344417849 -32.748136940862 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3441 -530.1021 -530.0809 -530.0718 -529.9894 -529.7274 -30.5364 -30.1714 -30.0501 -30.0091 -29.7016 -29.4041 -16.3166 -15.9116 -15.8167 -15.7567 -15.7375 -15.5797 -13.1271 -12.7919 -12.3663 -12.1868 -12.0562 -11.5659 -10.2327 -10.0358 -9.9987 -9.9696 -9.8559 -9.6757 3.0075 4.5243 4.6867 4.9647 5.5297 6.7015 7.9241 8.1750 8.6616 9.2702 9.5695 9.6509 22.4811 22.6894 23.2784 23.7445 24.0034 24.5709 25.1501 25.4137 25.6606 26.5960 27.0352 27.0663 27.7326 27.9212 28.2743 28.3597 29.1167 30.3656 31.1730 31.3694 31.5603 32.4218 32.5146 33.4143 33.5604 34.0092 34.4315 36.3860 38.0116 39.4000 46.8613 47.5318 48.0741 48.2322 48.3683 48.4471 48.5403 48.6182 48.6411 48.7458 48.7730 48.8519 49.0988 49.2403 49.3506 49.3849 49.5826 50.2012 51.4219 53.4027 53.5094 53.9815 54.2421 55.8299 67.8229 68.1865 68.5272 69.3986 69.7669 70.6195 73.5445 73.7642 74.2948 74.8557 75.2270 75.4732 687.2581 688.9294 692.6416 694.5953 694.7163 696.5063 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.949187 0.442355 0.448588 0.458685 0.458816 0.467714 -0.916652 0.456802 -0.910425 0.458354 0.456494 0.458475 -0.913122 0.455313 -0.911426 0.466532 -0.899215 0.471900 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9492 0.5576 0.5514 0.5413 0.5412 0.5323 8.9167 0.5432 8.9104 0.5416 0.5435 0.5415 8.9131 0.5447 8.9114 0.5335 8.8992 0.5281 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9492 0.4424 0.4486 0.4587 0.4588 0.4677 -0.9167 0.4568 -0.9104 0.4584 0.4565 0.4585 -0.9131 0.4553 -0.9114 0.4665 -0.8992 0.4719 1.5891 0.8300 0.8267 0.7741 0.7741 0.8070 1.6199 0.7755 1.6251 0.8119 0.8191 0.7743 1.6301 0.8220 1.6335 0.8051 1.6860 0.7631 1.5891 0.8300 0.8267 0.7741 0.7741 0.8070 1.6199 0.7755 1.6251 0.8119 0.8191 0.7743 1.6301 0.8220 1.6335 0.8051 1.6860 0.7631 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6943 0.6750 0.1718 0.1366 0.1511 0.7743 0.7746 0.1722 0.6312 0.7769 0.6615 0.6853 0.7761 0.1226 0.1569 0.6511 0.6712 0.1334 0.7603 0 1 0 2 0 13 1 8 2 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 15 16 16 17 -0.006007287 -457.675979898519 1.29703 0.22258 1.51960 0.29222 0.09328 0.38550 -0.25532 -0.19595 -0.45127 1.63139 4.14667 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1283,-1.1953,1.1151;-.179,-1.0889,1.3174;-1.4497,-.277,.9896;1.0051,2.344,.5851;-1.4228,-1.0575,-1.9607;.635,-.6394,-1.4857;-1.9173,1.3902,.598;-2.0766,1.8221,1.4418;1.6662,-.8355,1.387;1.714,-.5625,.4514;-1.0579,1.7563,.2918;1.9895,-1.7414,1.3857;-.7658,-1.6256,-1.5447;-.9621,-1.5577,-.5798;.5164,2.3131,-.2432;.8634,1.5158,-.6939;1.4043,-.0546,-1.2806;2.0405,-.1767,-1.9917; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.5181726789 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 3.422e-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 0.024 sec Total time needed 0.029 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1283,-1.1953,1.1151;-.179,-1.0889,1.3174;-1.4497,-.277,.9896;1.0051,2.344,.5851;-1.4228,-1.0575,-1.9607;.635,-.6394,-1.4857;-1.9173,1.3902,.598;-2.0766,1.8221,1.4418;1.6662,-.8355,1.387;1.714,-.5625,.4514;-1.0579,1.7563,.2918;1.9895,-1.7414,1.3857;-.7658,-1.6256,-1.5447;-.9621,-1.5577,-.5798;.5164,2.3131,-.2432;.8634,1.5158,-.6939;1.4043,-.0546,-1.2806;2.0405,-.1767,-1.9917; 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 1311 GEPOL Volume 707.1349 GEPOL Surface-area 583.7865 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71780072 298.51817268 -756.23597340 -1225.22094327 468.98496987 -0.05680143 -912.59157371 454.87377298 2.00625234 29.999959437241 29.999959437241 59.999918874481 -30.069434436604 -2.678332447994 -32.747766884597 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3451 -530.0994 -530.0841 -530.0687 -529.9812 -529.7239 -30.5359 -30.1676 -30.0483 -30.0083 -29.6985 -29.4016 -16.3167 -15.9090 -15.8138 -15.7547 -15.7411 -15.5797 -13.1261 -12.7894 -12.3652 -12.1846 -12.0534 -11.5645 -10.2323 -10.0366 -9.9974 -9.9686 -9.8519 -9.6744 3.0083 4.5236 4.6879 4.9649 5.5285 6.7019 7.9264 8.1765 8.6609 9.2707 9.5688 9.6525 22.4874 22.6857 23.2844 23.7443 24.0053 24.5748 25.1486 25.4154 25.6565 26.5989 27.0346 27.0667 27.7344 27.9106 28.2693 28.3568 29.1191 30.3695 31.1780 31.3699 31.5577 32.4206 32.5133 33.4103 33.5680 34.0056 34.4312 36.3884 38.0073 39.3939 46.8591 47.5322 48.0764 48.2348 48.3704 48.4492 48.5412 48.6202 48.6433 48.7463 48.7747 48.8540 49.1001 49.2386 49.3526 49.3842 49.5840 50.2006 51.4308 53.4034 53.5124 53.9778 54.2347 55.8371 67.8258 68.1888 68.5426 69.3850 69.7681 70.6263 73.5436 73.7524 74.2618 74.8617 75.2514 75.4807 687.2584 688.9339 692.6422 694.6031 694.7166 696.5065 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.949162 0.442208 0.448670 0.458677 0.458864 0.467802 -0.916364 0.456827 -0.910412 0.458323 0.456354 0.458437 -0.913242 0.455346 -0.911429 0.466460 -0.899262 0.471904 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9492 0.5578 0.5513 0.5413 0.5411 0.5322 8.9164 0.5432 8.9104 0.5417 0.5436 0.5416 8.9132 0.5447 8.9114 0.5335 8.8993 0.5281 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9492 0.4422 0.4487 0.4587 0.4589 0.4678 -0.9164 0.4568 -0.9104 0.4583 0.4564 0.4584 -0.9132 0.4553 -0.9114 0.4665 -0.8993 0.4719 1.5892 0.8301 0.8267 0.7741 0.7740 0.8069 1.6203 0.7755 1.6250 0.8119 0.8192 0.7744 1.6300 0.8220 1.6335 0.8052 1.6860 0.7631 1.5892 0.8301 0.8267 0.7741 0.7740 0.8069 1.6203 0.7755 1.6250 0.8119 0.8192 0.7744 1.6300 0.8220 1.6335 0.8052 1.6860 0.7631 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6945 0.6747 0.1720 0.1366 0.1513 0.7743 0.7745 0.1723 0.6310 0.7768 0.6617 0.6852 0.7762 0.1227 0.1568 0.6510 0.6712 0.1334 0.7603 0 1 0 2 0 13 1 8 2 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 15 16 16 17 -0.006006129 -457.675988272547 1.28882 0.22146 1.51028 0.29317 0.09373 0.38690 -0.25994 -0.19585 -0.45578 1.62431 4.12866 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1283,-1.1953,1.1151;-.179,-1.0889,1.3174;-1.4497,-.277,.9896;1.0051,2.344,.5851;-1.4228,-1.0575,-1.9607;.635,-.6394,-1.4857;-1.9173,1.3902,.598;-2.0766,1.8221,1.4418;1.6662,-.8355,1.387;1.714,-.5625,.4514;-1.0579,1.7563,.2918;1.9895,-1.7414,1.3857;-.7658,-1.6256,-1.5447;-.9621,-1.5577,-.5798;.5164,2.3131,-.2432;.8634,1.5158,-.6939;1.4043,-.0546,-1.2806;2.0405,-.1767,-1.9917; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.5181726789 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 3.422e-02 Time for diagonalization 0.012 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 0.018 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1283,-1.1953,1.1151;-.179,-1.0889,1.3174;-1.4497,-.277,.9896;1.0051,2.344,.5851;-1.4228,-1.0575,-1.9607;.635,-.6394,-1.4857;-1.9173,1.3902,.598;-2.0766,1.8221,1.4418;1.6662,-.8355,1.387;1.714,-.5625,.4514;-1.0579,1.7563,.2918;1.9895,-1.7414,1.3857;-.7658,-1.6256,-1.5447;-.9621,-1.5577,-.5798;.5164,2.3131,-.2432;.8634,1.5158,-.6939;1.4043,-.0546,-1.2806;2.0405,-.1767,-1.9917; 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 1311 GEPOL Volume 707.1349 GEPOL Surface-area 583.7865 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71781302 298.51817268 -756.23598570 -1225.22166476 468.98567906 -0.05680231 -912.59236047 454.87454745 2.00625066 29.999959437945 29.999959437945 59.999918875890 -30.069457051762 -2.678333342972 -32.747790394734 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3450 -530.1009 -530.0820 -530.0699 -529.9862 -529.7259 -30.5360 -30.1685 -30.0489 -30.0083 -29.6992 -29.4023 -16.3167 -15.9092 -15.8146 -15.7555 -15.7407 -15.5804 -13.1262 -12.7901 -12.3650 -12.1855 -12.0540 -11.5649 -10.2323 -10.0362 -9.9978 -9.9690 -9.8535 -9.6749 3.0082 4.5232 4.6882 4.9647 5.5283 6.7016 7.9262 8.1761 8.6609 9.2704 9.5687 9.6520 22.4871 22.6856 23.2843 23.7442 24.0051 24.5744 25.1486 25.4151 25.6560 26.5987 27.0343 27.0659 27.7341 27.9105 28.2690 28.3567 29.1187 30.3694 31.1776 31.3689 31.5577 32.4199 32.5134 33.4097 33.5679 34.0052 34.4310 36.3879 38.0070 39.3935 46.8588 47.5316 48.0763 48.2344 48.3703 48.4491 48.5412 48.6199 48.6427 48.7461 48.7742 48.8531 49.0994 49.2386 49.3523 49.3840 49.5836 50.2005 51.4302 53.4031 53.5120 53.9777 54.2343 55.8366 67.8252 68.1886 68.5430 69.3841 69.7681 70.6257 73.5434 73.7523 74.2614 74.8614 75.2509 75.4803 687.2584 688.9314 692.6421 694.6013 694.7155 696.5055 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.949190 0.442217 0.448698 0.458686 0.458862 0.467796 -0.916424 0.456856 -0.910429 0.458329 0.456377 0.458442 -0.913220 0.455334 -0.911444 0.466463 -0.899260 0.471905 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9492 0.5578 0.5513 0.5413 0.5411 0.5322 8.9164 0.5431 8.9104 0.5417 0.5436 0.5416 8.9132 0.5447 8.9114 0.5335 8.8993 0.5281 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9492 0.4422 0.4487 0.4587 0.4589 0.4678 -0.9164 0.4569 -0.9104 0.4583 0.4564 0.4584 -0.9132 0.4553 -0.9114 0.4665 -0.8993 0.4719 1.5891 0.8301 0.8266 0.7741 0.7740 0.8070 1.6203 0.7754 1.6250 0.8119 0.8192 0.7743 1.6300 0.8220 1.6334 0.8052 1.6860 0.7631 1.5891 0.8301 0.8266 0.7741 0.7740 0.8070 1.6203 0.7754 1.6250 0.8119 0.8192 0.7743 1.6300 0.8220 1.6334 0.8052 1.6860 0.7631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6944 0.6747 0.1720 0.1366 0.1513 0.7743 0.7745 0.1723 0.6310 0.7768 0.6617 0.6852 0.7762 0.1227 0.1568 0.6510 0.6712 0.1334 0.7603 0 1 0 2 0 13 1 8 2 6 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 15 16 16 17 -0.006006129 -457.676000568170 1.28882 0.22141 1.51023 0.29317 0.09382 0.38699 -0.25994 -0.19592 -0.45586 1.62431 4.12866