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:-2.3573,.7641,1.0277;-1.8669,1.3074,.3725;-3.2054,.5748,.6236;-1.0222,-1.2385,2.9002;.9083,-3.1351,.4574;.9177,1.0687,-2.95;-1.1355,2.2874,-.8179;-.8561,3.1428,-.4883;2.4075,-.6953,-.9497;1.9104,-1.2647,-.3223;-.3484,1.905,-1.2641;3.2065,-.4366,-.4883;1.1492,-2.2806,.8181;.3309,-1.9258,1.23;-1.1266,-1.4317,1.9673;-1.5557,-.6381,1.5786;1.065,1.3573,-2.0482;1.5437,.6211,-1.6082; 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 271.5775645405 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 3.135e-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" 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:-2.3573,.7641,1.0277;-1.8669,1.3074,.3725;-3.2054,.5748,.6236;-1.0222,-1.2385,2.9002;.9083,-3.1351,.4574;.9177,1.0687,-2.95;-1.1355,2.2874,-.8179;-.8561,3.1428,-.4883;2.4075,-.6953,-.9497;1.9104,-1.2647,-.3223;-.3484,1.905,-1.2641;3.2065,-.4366,-.4883;1.1492,-2.2806,.8181;.3309,-1.9258,1.23;-1.1266,-1.4317,1.9673;-1.5557,-.6381,1.5786;1.065,1.3573,-2.0482;1.5437,.6211,-1.6082; 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 1327 GEPOL Volume 707.2767 GEPOL Surface-area 598.0749 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.70940620 271.57756454 -729.28697074 -1172.36322759 443.07625685 -0.04757925 -912.67144205 454.96203585 2.00603868 30.000065937680 30.000065937680 60.000131875359 -30.088702164614 -2.678541963187 -32.767244127801 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 -529.9497 -529.9480 -529.9458 -529.9443 -529.9413 -529.9396 -30.3584 -30.1516 -30.1505 -29.7144 -29.7132 -29.4822 -16.0273 -15.9412 -15.9407 -15.8779 -15.8721 -15.8699 -13.3352 -12.7923 -12.7911 -11.6027 -11.6011 -11.0465 -9.9926 -9.9912 -9.9899 -9.9863 -9.9306 -9.8482 3.5828 4.3220 4.3229 5.3079 5.3083 5.6553 7.7254 8.4529 8.4537 9.7839 9.7861 10.6069 22.9616 23.2933 23.4069 23.4378 23.5242 23.5350 25.0363 25.9731 25.9838 26.0445 26.0470 26.3075 27.8798 27.9982 28.0031 28.0761 28.0789 28.9398 31.3381 31.3414 32.3451 32.3494 32.3735 33.2015 33.8176 33.9614 33.9775 35.2304 35.2320 37.2562 46.0514 48.2145 48.2156 48.2573 48.4041 48.4073 48.6671 48.7520 48.7528 48.8184 48.8213 48.8313 48.9526 49.0264 49.0284 49.5206 49.5232 49.5739 52.3317 53.4643 53.4668 53.8628 54.2616 54.2621 68.6737 69.0741 69.0765 69.1582 69.1840 69.1874 75.1447 75.6542 75.6559 76.1157 76.2482 76.2667 686.6208 690.7394 690.7434 695.1485 695.1530 696.0177 -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 -0.922417 0.464548 0.457926 0.457993 0.458091 0.458048 -0.922815 0.458121 -0.922681 0.464498 0.464826 0.458008 -0.922793 0.464704 -0.922667 0.464761 -0.922858 0.464707 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 8.9224 0.5355 0.5421 0.5420 0.5419 0.5420 8.9228 0.5419 8.9227 0.5355 0.5352 0.5420 8.9228 0.5353 8.9227 0.5352 8.9229 0.5353 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 -0.9224 0.4645 0.4579 0.4580 0.4581 0.4580 -0.9228 0.4581 -0.9227 0.4645 0.4648 0.4580 -0.9228 0.4647 -0.9227 0.4648 -0.9229 0.4647 1.6163 0.8120 0.7743 0.7742 0.7741 0.7742 1.6158 0.7741 1.6157 0.8120 0.8117 0.7742 1.6157 0.8118 1.6160 0.8118 1.6155 0.8118 1.6163 0.8120 0.7743 0.7742 0.7741 0.7742 1.6158 0.7741 1.6157 0.8120 0.8117 0.7742 1.6157 0.8118 1.6160 0.8118 1.6155 0.8118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6530 0.7750 0.1588 0.1588 0.7749 0.7748 0.7748 0.7748 0.6529 0.6528 0.7749 0.1587 0.1589 0.1585 0.6526 0.1589 0.6527 0.6528 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004596768 -457.671659035607 -0.03495 -0.00223 -0.03718 -0.01783 0.00028 -0.01756 0.03860 0.00167 0.04027 0.05755 0.14628 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:-2.3524,.785,1.0355;-1.8694,1.3028,.3509;-3.1937,.5558,.6296;-1.003,-1.2419,2.891;.9152,-3.1221,.4407;.8975,1.0742,-2.9393;-1.1397,2.2857,-.8433;-.864,3.1293,-.4724;2.4067,-.7162,-.9581;1.91,-1.2574,-.3019;-.3273,1.907,-1.252;3.1949,-.4185,-.4944;1.1522,-2.2795,.8394;.3142,-1.9305,1.2214;-1.1461,-1.4364,1.9601;-1.5525,-.6209,1.5865;1.0888,1.366,-2.0428;1.5335,.5995,-1.6122; 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 271.1409641118 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 3.204e-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" 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:-2.3524,.785,1.0355;-1.8694,1.3028,.3509;-3.1937,.5558,.6296;-1.003,-1.2419,2.891;.9152,-3.1221,.4407;.8975,1.0742,-2.9393;-1.1397,2.2857,-.8433;-.864,3.1293,-.4724;2.4067,-.7162,-.9581;1.91,-1.2574,-.3019;-.3273,1.907,-1.252;3.1949,-.4185,-.4944;1.1522,-2.2795,.8394;.3142,-1.9305,1.2214;-1.1461,-1.4364,1.9601;-1.5525,-.6209,1.5865;1.0888,1.366,-2.0428;1.5335,.5995,-1.6122; 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 1333 GEPOL Volume 709.0069 GEPOL Surface-area 599.3802 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71010192 271.14096411 -728.85106603 -1171.42885638 442.57779035 -0.04878609 -912.61201611 454.90191420 2.00617317 30.000065263521 30.000065263521 60.000130527041 -30.079389857614 -2.677742398121 -32.757132255735 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 -529.9716 -529.9701 -529.9697 -529.9685 -529.9672 -529.9660 -30.3369 -30.1297 -30.1288 -29.6920 -29.6908 -29.4593 -15.9995 -15.8914 -15.8907 -15.7932 -15.7920 -15.7865 -13.3059 -12.7884 -12.7873 -11.6564 -11.6542 -11.1413 -9.9914 -9.9904 -9.9785 -9.9773 -9.9336 -9.8107 3.5491 4.2887 4.2897 5.2757 5.2763 5.6263 7.6558 8.3933 8.3969 9.7184 9.7236 10.5271 22.9846 23.3023 23.4058 23.4507 23.5140 23.5239 25.0469 25.9902 25.9995 26.0544 26.0571 26.2829 27.8570 28.0377 28.0403 28.1410 28.1507 29.0712 31.2109 31.2172 32.2203 32.2256 32.2280 33.0497 33.8931 33.9891 34.0069 35.1829 35.1854 37.1658 46.0223 48.2108 48.2128 48.2412 48.3700 48.3736 48.6767 48.7589 48.7769 48.7778 48.8114 48.8120 48.9690 49.0128 49.0139 49.4912 49.4939 49.5304 52.2167 53.3699 53.3750 53.8607 54.2406 54.2414 68.5128 68.9374 68.9443 69.0581 69.0711 69.0723 75.0458 75.4881 75.4996 75.6791 75.9073 75.9217 686.5540 690.6794 690.6836 695.1369 695.1433 696.0175 -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 -0.921506 0.463784 0.457751 0.457765 0.457915 0.457809 -0.921845 0.457884 -0.921717 0.463817 0.463981 0.457830 -0.921869 0.464019 -0.921839 0.464044 -0.921812 0.463988 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 8.9215 0.5362 0.5422 0.5422 0.5421 0.5422 8.9218 0.5421 8.9217 0.5362 0.5360 0.5422 8.9219 0.5360 8.9218 0.5360 8.9218 0.5360 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 -0.9215 0.4638 0.4578 0.4578 0.4579 0.4578 -0.9218 0.4579 -0.9217 0.4638 0.4640 0.4578 -0.9219 0.4640 -0.9218 0.4640 -0.9218 0.4640 1.6176 0.8123 0.7743 0.7743 0.7742 0.7743 1.6172 0.7742 1.6171 0.8122 0.8121 0.7743 1.6171 0.8120 1.6172 0.8121 1.6171 0.8120 1.6176 0.8123 0.7743 0.7743 0.7742 0.7743 1.6172 0.7742 1.6171 0.8122 0.8121 0.7743 1.6171 0.8120 1.6172 0.8121 1.6171 0.8120 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6528 0.7752 0.1597 0.1596 0.7752 0.7751 0.7752 0.7751 0.6526 0.6526 0.7752 0.1595 0.1596 0.1595 0.6525 0.1596 0.6525 0.6525 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004603137 -457.672272963605 -0.05276 -0.00104 -0.05381 -0.02653 0.00014 -0.02639 0.05530 0.00111 0.05641 0.08230 0.20919 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:-2.3421,.8122,1.0495;-1.8705,1.3114,.3394;-3.1681,.5283,.6348;-.9732,-1.2409,2.8692;.9173,-3.0931,.4158;.8676,1.0721,-2.9125;-1.1467,2.2761,-.8747;-.8693,3.0989,-.4489;2.3998,-.7431,-.9703;1.9091,-1.269,-.294;-.3164,1.9097,-1.2639;3.1663,-.3939,-.4956;1.1562,-2.2725,.868;.3019,-1.9325,1.2279;-1.1717,-1.4431,1.945;-1.5602,-.6079,1.5891;1.1161,1.3763,-2.0286;1.549,.5931,-1.6118; 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 270.9197918092 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 3.247e-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 0.027 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:-2.3421,.8122,1.0495;-1.8705,1.3114,.3394;-3.1681,.5283,.6348;-.9732,-1.2409,2.8692;.9173,-3.0931,.4158;.8676,1.0721,-2.9125;-1.1467,2.2761,-.8747;-.8693,3.0989,-.4489;2.3998,-.7431,-.9703;1.9091,-1.269,-.294;-.3164,1.9097,-1.2639;3.1663,-.3939,-.4956;1.1562,-2.2725,.868;.3019,-1.9325,1.2279;-1.1717,-1.4431,1.945;-1.5602,-.6079,1.5891;1.1161,1.3763,-2.0286;1.549,.5931,-1.6118; 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 1329 GEPOL Volume 710.4258 GEPOL Surface-area 600.3629 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71052678 270.91979181 -728.63031859 -1170.90542935 442.27511076 -0.05023050 -912.54129490 454.83076812 2.00633149 30.000066680143 30.000066680143 60.000133360286 -30.068259698921 -2.676936133903 -32.745195832823 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 -530.0031 -529.9999 -529.9980 -529.9970 -529.9953 -529.9939 -30.3188 -30.1098 -30.1076 -29.6657 -29.6633 -29.4283 -16.0113 -15.8497 -15.8484 -15.6711 -15.6676 -15.6347 -13.2781 -12.8000 -12.7981 -11.7303 -11.7263 -11.2429 -9.9794 -9.9785 -9.9766 -9.9738 -9.9081 -9.8037 3.5093 4.2462 4.2479 5.2380 5.2390 5.5947 7.5848 8.3206 8.3279 9.6620 9.6731 10.4809 22.9478 23.2734 23.3907 23.4332 23.4677 23.4810 25.0364 25.9968 25.9990 26.0366 26.0491 26.3013 27.8698 28.0639 28.0654 28.2625 28.2719 29.2163 31.1052 31.1138 32.0544 32.0593 32.0854 32.7832 34.0160 34.0495 34.0790 35.2155 35.2205 37.2243 46.0072 48.1985 48.2258 48.2303 48.3260 48.3293 48.6842 48.6972 48.8058 48.8073 48.8155 48.8178 48.9950 48.9972 49.0003 49.4767 49.4781 49.5131 51.9821 53.1903 53.1977 53.9225 54.2265 54.2306 68.4373 68.7388 68.8031 68.8185 68.8325 68.8397 74.8045 75.2575 75.2802 75.6048 75.7541 75.7868 686.4888 690.6377 690.6471 695.1698 695.1877 696.0942 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 -0.920310 0.462976 0.457464 0.457396 0.457553 0.457459 -0.920743 0.457475 -0.920540 0.463007 0.463176 0.457527 -0.920661 0.463175 -0.920748 0.463175 -0.920662 0.463282 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 8.9203 0.5370 0.5425 0.5426 0.5424 0.5425 8.9207 0.5425 8.9205 0.5370 0.5368 0.5425 8.9207 0.5368 8.9207 0.5368 8.9207 0.5367 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 -0.9203 0.4630 0.4575 0.4574 0.4576 0.4575 -0.9207 0.4575 -0.9205 0.4630 0.4632 0.4575 -0.9207 0.4632 -0.9207 0.4632 -0.9207 0.4633 1.6197 0.8128 0.7743 0.7744 0.7743 0.7744 1.6191 0.7743 1.6192 0.8128 0.8126 0.7743 1.6192 0.8126 1.6190 0.8126 1.6192 0.8126 1.6197 0.8128 0.7743 0.7744 0.7743 0.7744 1.6191 0.7743 1.6192 0.8128 0.8126 0.7743 1.6192 0.8126 1.6190 0.8126 1.6192 0.8126 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6522 0.7756 0.1614 0.1611 0.7757 0.7756 0.7756 0.7756 0.6518 0.6520 0.7756 0.1611 0.1612 0.1613 0.6520 0.1611 0.6518 0.6518 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004616729 -457.672450764319 -0.05813 -0.00000 -0.05813 -0.02989 -0.00016 -0.03005 0.05943 0.00099 0.06043 0.08907 0.22639 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:-2.3407,.8066,1.049;-1.8673,1.3132,.3478;-3.1687,.5382,.6373;-.9814,-1.242,2.8674;.9169,-3.0943,.4246;.8778,1.0759,-2.9126;-1.146,2.2719,-.8686;-.8717,3.0991,-.4593;2.3981,-.7375,-.969;1.9068,-1.2694,-.2998;-.3208,1.9048,-1.2645;3.1674,-.4017,-.497;1.1556,-2.2699,.8614;.3075,-1.9285,1.2303;-1.1651,-1.4416,1.9435;-1.5617,-.6136,1.5839;1.1107,1.3748,-2.0274;1.5476,.5962,-1.6086; 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 271.3426141714 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 3.210e-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" 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:-2.3407,.8066,1.049;-1.8673,1.3132,.3478;-3.1687,.5382,.6373;-.9814,-1.242,2.8674;.9169,-3.0943,.4246;.8778,1.0759,-2.9126;-1.146,2.2719,-.8686;-.8717,3.0991,-.4593;2.3981,-.7375,-.969;1.9068,-1.2694,-.2998;-.3208,1.9048,-1.2645;3.1674,-.4017,-.497;1.1556,-2.2699,.8614;.3075,-1.9285,1.2303;-1.1651,-1.4416,1.9435;-1.5617,-.6136,1.5839;1.1107,1.3748,-2.0274;1.5476,.5962,-1.6086; 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 1326 GEPOL Volume 709.1298 GEPOL Surface-area 599.2218 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71062868 271.34261417 -729.05324285 -1171.72875249 442.67550964 -0.04957732 -912.58687719 454.87624852 2.00623110 30.000069085216 30.000069085216 60.000138170431 -30.075716654038 -2.677698143483 -32.753414797521 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 -529.9706 -529.9684 -529.9671 -529.9659 -529.9645 -529.9636 -30.3428 -30.1330 -30.1311 -29.6878 -29.6853 -29.4497 -16.0339 -15.8815 -15.8808 -15.7181 -15.7153 -15.6881 -13.2934 -12.8039 -12.8022 -11.7095 -11.7073 -11.2100 -9.9792 -9.9788 -9.9765 -9.9736 -9.9082 -9.8089 3.5418 4.2827 4.2848 5.2791 5.2808 5.6372 7.6370 8.3744 8.3796 9.7146 9.7227 10.5334 22.9543 23.2624 23.3898 23.4294 23.4813 23.4908 25.0606 26.0093 26.0133 26.0439 26.0552 26.2959 27.9007 28.0812 28.0830 28.2662 28.2758 29.2298 31.1622 31.1699 32.1111 32.1134 32.1590 32.8629 34.0313 34.0833 34.1038 35.2615 35.2665 37.2552 46.0539 48.1911 48.2348 48.2399 48.3258 48.3296 48.6807 48.6970 48.7898 48.7907 48.8123 48.8145 48.9811 48.9965 48.9988 49.4940 49.4946 49.5299 52.0209 53.2332 53.2387 53.9155 54.2369 54.2437 68.5735 68.8950 68.9418 68.9549 68.9767 68.9812 74.9604 75.4253 75.4431 75.7966 75.9492 75.9643 686.5567 690.7095 690.7172 695.2255 695.2397 696.1341 -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 -0.920502 0.463245 0.457409 0.457363 0.457509 0.457405 -0.921006 0.457423 -0.920744 0.463297 0.463422 0.457464 -0.920914 0.463477 -0.920950 0.463456 -0.920884 0.463529 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 8.9205 0.5368 0.5426 0.5426 0.5425 0.5426 8.9210 0.5426 8.9207 0.5367 0.5366 0.5425 8.9209 0.5365 8.9209 0.5365 8.9209 0.5365 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 -0.9205 0.4632 0.4574 0.4574 0.4575 0.4574 -0.9210 0.4574 -0.9207 0.4633 0.4634 0.4575 -0.9209 0.4635 -0.9209 0.4635 -0.9209 0.4635 1.6195 0.8129 0.7743 0.7744 0.7743 0.7744 1.6188 0.7743 1.6189 0.8128 0.8127 0.7743 1.6188 0.8126 1.6188 0.8127 1.6189 0.8125 1.6195 0.8129 0.7743 0.7744 0.7743 0.7744 1.6188 0.7743 1.6189 0.8128 0.8127 0.7743 1.6188 0.8126 1.6188 0.8127 1.6189 0.8125 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6521 0.7756 0.1615 0.1612 0.7756 0.7755 0.7756 0.7756 0.6517 0.6518 0.7756 0.1613 0.1613 0.1614 0.6518 0.1612 0.6516 0.6516 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004621971 -457.672602173131 -0.06045 -0.00036 -0.06082 -0.02563 -0.00037 -0.02600 0.05944 0.00113 0.06056 0.08968 0.22794 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:-2.3367,.814,1.0536;-1.8634,1.3111,.3453;-3.1608,.5354,.6431;-.9757,-1.2433,2.8578;.9178,-3.0845,.4209;.8737,1.0778,-2.9031;-1.147,2.2644,-.8758;-.8765,3.0871,-.4574;2.3947,-.7427,-.9706;1.9027,-1.2695,-.2978;-.3171,1.8992,-1.2638;3.1583,-.398,-.4981;1.155,-2.2656,.8664;.3035,-1.9238,1.2275;-1.1697,-1.4412,1.9368;-1.5595,-.6082,1.5807;1.1169,1.3763,-2.0218;1.5488,.5936,-1.6052; 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 271.6107429944 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 3.210e-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 0.011 sec Total time needed 0.015 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:-2.3367,.814,1.0536;-1.8634,1.3111,.3453;-3.1608,.5354,.6431;-.9757,-1.2433,2.8578;.9178,-3.0845,.4209;.8737,1.0778,-2.9031;-1.147,2.2644,-.8758;-.8765,3.0871,-.4574;2.3947,-.7427,-.9706;1.9027,-1.2695,-.2978;-.3171,1.8992,-1.2638;3.1583,-.398,-.4981;1.155,-2.2656,.8664;.3035,-1.9238,1.2275;-1.1697,-1.4412,1.9368;-1.5595,-.6082,1.5807;1.1169,1.3763,-2.0218;1.5488,.5936,-1.6052; 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 1326 GEPOL Volume 708.5356 GEPOL Surface-area 598.6424 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71074589 271.61074299 -729.32148888 -1172.23556219 442.91407331 -0.04981353 -912.61900933 454.90826344 2.00616054 30.000068078854 30.000068078854 60.000136157708 -30.078770260365 -2.678027091395 -32.756797351759 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 -529.9874 -529.9835 -529.9822 -529.9809 -529.9798 -529.9788 -30.3614 -30.1503 -30.1480 -29.7016 -29.6987 -29.4612 -16.0536 -15.8947 -15.8925 -15.7206 -15.7166 -15.6864 -13.2981 -12.8133 -12.8117 -11.7298 -11.7272 -11.2389 -9.9869 -9.9861 -9.9836 -9.9802 -9.9157 -9.8065 3.5448 4.2896 4.2919 5.2920 5.2937 5.6536 7.6385 8.3834 8.3890 9.7230 9.7317 10.5378 22.9546 23.2518 23.3833 23.4225 23.4789 23.4878 25.0655 26.0057 26.0113 26.0433 26.0564 26.2788 27.9023 28.0912 28.0941 28.3150 28.3228 29.3040 31.1453 31.1554 32.0941 32.0956 32.1488 32.8245 34.0747 34.1166 34.1371 35.2741 35.2851 37.2597 46.0753 48.1702 48.2412 48.2477 48.3073 48.3117 48.6659 48.6759 48.7808 48.7816 48.8058 48.8079 48.9729 48.9904 48.9934 49.4943 49.4951 49.5243 51.9634 53.1933 53.1983 53.9006 54.2218 54.2315 68.6092 68.9080 68.9665 68.9788 69.0066 69.0127 75.0007 75.4586 75.4794 75.7797 75.9540 75.9691 686.5544 690.7164 690.7255 695.2478 695.2644 696.1523 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 -0.920805 0.463437 0.457550 0.457520 0.457650 0.457577 -0.921362 0.457557 -0.921078 0.463473 0.463604 0.457619 -0.921275 0.463664 -0.921253 0.463614 -0.921221 0.463728 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 8.9208 0.5366 0.5425 0.5425 0.5424 0.5424 8.9214 0.5424 8.9211 0.5365 0.5364 0.5424 8.9213 0.5363 8.9213 0.5364 8.9212 0.5363 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 -0.9208 0.4634 0.4575 0.4575 0.4576 0.4576 -0.9214 0.4576 -0.9211 0.4635 0.4636 0.4576 -0.9213 0.4637 -0.9213 0.4636 -0.9212 0.4637 1.6194 0.8126 0.7742 0.7742 0.7741 0.7741 1.6186 0.7741 1.6188 0.8126 0.8125 0.7741 1.6187 0.8124 1.6187 0.8125 1.6188 0.8123 1.6194 0.8126 0.7742 0.7742 0.7741 0.7741 1.6186 0.7741 1.6188 0.8126 0.8125 0.7741 1.6187 0.8124 1.6187 0.8125 1.6188 0.8123 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6515 0.7754 0.1620 0.1617 0.7755 0.7754 0.7754 0.7755 0.6510 0.6512 0.7754 0.1618 0.1618 0.1620 0.6511 0.1618 0.6510 0.6510 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004634924 -457.672649791621 -0.06207 -0.00042 -0.06250 -0.02773 -0.00054 -0.02827 0.06047 0.00125 0.06172 0.09228 0.23455 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:-2.3336,.8155,1.0563;-1.8599,1.3147,.3508;-3.1575,.537,.6468;-.9735,-1.2422,2.8517;.916,-3.0789,.4179;.8729,1.078,-2.8977;-1.1467,2.2558,-.877;-.8779,3.0782,-.4581;2.3923,-.7434,-.9703;1.8992,-1.2703,-.2988;-.3186,1.8914,-1.268;3.1536,-.3953,-.4973;1.1536,-2.2617,.8653;.3041,-1.9186,1.2288;-1.1685,-1.4393,1.9313;-1.5614,-.6087,1.5746;1.119,1.3757,-2.0172;1.5519,.5942,-1.6005; 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 271.9629280091 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 3.186e-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:-2.3336,.8155,1.0563;-1.8599,1.3147,.3508;-3.1575,.537,.6468;-.9735,-1.2422,2.8517;.916,-3.0789,.4179;.8729,1.078,-2.8977;-1.1467,2.2558,-.877;-.8779,3.0782,-.4581;2.3923,-.7434,-.9703;1.8992,-1.2703,-.2988;-.3186,1.8914,-1.268;3.1536,-.3953,-.4973;1.1536,-2.2617,.8653;.3041,-1.9186,1.2288;-1.1685,-1.4393,1.9313;-1.5614,-.6087,1.5746;1.119,1.3757,-2.0172;1.5519,.5942,-1.6005; 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 1326 GEPOL Volume 707.8766 GEPOL Surface-area 598.0153 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71082932 271.96292801 -729.67375733 -1172.92695549 443.25319817 -0.04974656 -912.63128362 454.92045430 2.00613376 30.000070013713 30.000070013713 60.000140027427 -30.080683988437 -2.678382857671 -32.759066846109 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 -529.9804 -529.9752 -529.9738 -529.9728 -529.9724 -529.9708 -30.3694 -30.1562 -30.1538 -29.7029 -29.6995 -29.4595 -16.0774 -15.9134 -15.9087 -15.7302 -15.7244 -15.6921 -13.2979 -12.8128 -12.8109 -11.7241 -11.7211 -11.2301 -9.9848 -9.9842 -9.9820 -9.9787 -9.9091 -9.8075 3.5538 4.2991 4.3015 5.3016 5.3032 5.6636 7.6566 8.4084 8.4146 9.7571 9.7656 10.5753 22.9529 23.2422 23.3828 23.4192 23.4819 23.4908 25.0578 25.9917 25.9994 26.0321 26.0455 26.2707 27.8927 28.0840 28.0865 28.3252 28.3313 29.3220 31.1667 31.1789 32.0987 32.1061 32.1771 32.8279 34.1139 34.1514 34.1730 35.3048 35.3193 37.2983 46.1107 48.1643 48.2613 48.2719 48.3090 48.3135 48.6558 48.6800 48.7727 48.7733 48.8104 48.8139 48.9692 48.9929 48.9984 49.5135 49.5151 49.5424 51.9387 53.1851 53.1894 53.8977 54.2203 54.2365 68.6723 68.8880 68.9724 68.9865 69.0397 69.0499 75.0619 75.5469 75.5626 75.9288 76.0855 76.1006 686.5776 690.7614 690.7699 695.3038 695.3239 696.2037 -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 -0.920987 0.463613 0.457624 0.457592 0.457681 0.457597 -0.921570 0.457616 -0.921250 0.463621 0.463681 0.457617 -0.921494 0.463879 -0.921431 0.463789 -0.921393 0.463814 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 8.9210 0.5364 0.5424 0.5424 0.5423 0.5424 8.9216 0.5424 8.9212 0.5364 0.5363 0.5424 8.9215 0.5361 8.9214 0.5362 8.9214 0.5362 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 -0.9210 0.4636 0.4576 0.4576 0.4577 0.4576 -0.9216 0.4576 -0.9212 0.4636 0.4637 0.4576 -0.9215 0.4639 -0.9214 0.4638 -0.9214 0.4638 1.6194 0.8127 0.7741 0.7741 0.7741 0.7741 1.6184 0.7741 1.6187 0.8126 0.8127 0.7741 1.6186 0.8124 1.6187 0.8125 1.6188 0.8124 1.6194 0.8127 0.7741 0.7741 0.7741 0.7741 1.6184 0.7741 1.6187 0.8126 0.8127 0.7741 1.6186 0.8124 1.6187 0.8125 1.6188 0.8124 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6508 0.7753 0.1627 0.1623 0.7753 0.7753 0.7754 0.7753 0.6504 0.6504 0.7754 0.1626 0.1626 0.1627 0.6502 0.1626 0.6502 0.6503 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004645192 -457.672656503800 -0.06947 -0.00150 -0.07097 -0.02149 -0.00077 -0.02226 0.06117 0.00205 0.06322 0.09762 0.24812 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:-2.3336,.8155,1.0563;-1.8599,1.3147,.3508;-3.1575,.537,.6468;-.9735,-1.2422,2.8517;.916,-3.0789,.4179;.8729,1.078,-2.8977;-1.1467,2.2558,-.877;-.8779,3.0782,-.4581;2.3923,-.7434,-.9703;1.8992,-1.2703,-.2988;-.3186,1.8914,-1.268;3.1536,-.3953,-.4973;1.1536,-2.2617,.8653;.3041,-1.9186,1.2288;-1.1685,-1.4393,1.9313;-1.5614,-.6087,1.5746;1.119,1.3757,-2.0172;1.5519,.5942,-1.6005; 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 271.9629280091 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 3.186e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 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:-2.3336,.8155,1.0563;-1.8599,1.3147,.3508;-3.1575,.537,.6468;-.9735,-1.2422,2.8517;.916,-3.0789,.4179;.8729,1.078,-2.8977;-1.1467,2.2558,-.877;-.8779,3.0782,-.4581;2.3923,-.7434,-.9703;1.8992,-1.2703,-.2988;-.3186,1.8914,-1.268;3.1536,-.3953,-.4973;1.1536,-2.2617,.8653;.3041,-1.9186,1.2288;-1.1685,-1.4393,1.9313;-1.5614,-.6087,1.5746;1.119,1.3757,-2.0172;1.5519,.5942,-1.6005; 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 1326 GEPOL Volume 707.8766 GEPOL Surface-area 598.0153 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71080292 271.96292801 -729.67373093 -1172.92568632 443.25195540 -0.04974689 -912.62955136 454.91874844 2.00613748 30.000070016206 30.000070016206 60.000140032412 -30.080638306402 -2.678381899006 -32.759020205408 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 -529.9765 -529.9742 -529.9730 -529.9716 -529.9697 -529.9688 -30.3685 -30.1554 -30.1528 -29.7020 -29.6985 -29.4585 -16.0769 -15.9128 -15.9082 -15.7296 -15.7239 -15.6916 -13.2971 -12.8119 -12.8101 -11.7233 -11.7203 -11.2293 -9.9837 -9.9834 -9.9808 -9.9772 -9.9081 -9.8063 3.5543 4.2996 4.3019 5.3020 5.3036 5.6640 7.6570 8.4089 8.4151 9.7577 9.7662 10.5760 22.9533 23.2427 23.3833 23.4195 23.4824 23.4912 25.0584 25.9923 25.9999 26.0327 26.0462 26.2713 27.8931 28.0844 28.0869 28.3257 28.3318 29.3225 31.1674 31.1795 32.0994 32.1068 32.1778 32.8285 34.1143 34.1522 34.1741 35.3056 35.3200 37.2989 46.1115 48.1652 48.2621 48.2727 48.3098 48.3143 48.6565 48.6807 48.7734 48.7739 48.8110 48.8145 48.9700 48.9935 48.9991 49.5141 49.5157 49.5430 51.9393 53.1857 53.1900 53.8983 54.2209 54.2371 68.6730 68.8886 68.9733 68.9873 69.0402 69.0505 75.0627 75.5477 75.5634 75.9296 76.0863 76.1015 686.5793 690.7631 690.7717 695.3056 695.3257 696.2055 -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 -0.920975 0.463616 0.457618 0.457589 0.457678 0.457601 -0.921573 0.457609 -0.921280 0.463643 0.463691 0.457621 -0.921509 0.463895 -0.921430 0.463790 -0.921422 0.463837 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 8.9210 0.5364 0.5424 0.5424 0.5423 0.5424 8.9216 0.5424 8.9213 0.5364 0.5363 0.5424 8.9215 0.5361 8.9214 0.5362 8.9214 0.5362 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 -0.9210 0.4636 0.4576 0.4576 0.4577 0.4576 -0.9216 0.4576 -0.9213 0.4636 0.4637 0.4576 -0.9215 0.4639 -0.9214 0.4638 -0.9214 0.4638 1.6194 0.8127 0.7741 0.7741 0.7741 0.7741 1.6184 0.7741 1.6187 0.8126 0.8127 0.7741 1.6186 0.8124 1.6187 0.8125 1.6187 0.8124 1.6194 0.8127 0.7741 0.7741 0.7741 0.7741 1.6184 0.7741 1.6187 0.8126 0.8127 0.7741 1.6186 0.8124 1.6187 0.8125 1.6187 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6508 0.7753 0.1628 0.1624 0.7753 0.7753 0.7754 0.7753 0.6503 0.6503 0.7754 0.1626 0.1627 0.1628 0.6501 0.1626 0.6502 0.6502 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004645192 -457.672630103249 -0.06947 -0.00150 -0.07096 -0.02149 -0.00079 -0.02228 0.06117 0.00208 0.06325 0.09764 0.24817