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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1292,.0606,-1.1488;-1.0928,-.2501,-1.1529;.4815,-.7791,-1.0942;2.891,-1.6395,1.7513;1.7753,-2.1286,-1.8256;-2.6881,-1.6454,-1.1841;.2436,1.3848,.9535;-.5794,1.8801,1.1758;-2.0799,2.6376,1.4425;-2.5145,2.3991,2.2682;.9175,2.053,.8164;-2.0868,3.5974,1.4348;1.3032,-1.9901,-1.0008;1.9988,-1.8273,-.3194;3.1327,-1.4173,.8579;4.0061,-1.7788,.7256;-2.5875,-.7019,-1.0339;-3.1723,-.2835,-1.6812;.019,.6253,-.2909; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 282.1196327692 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 2.436e-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 0.014 sec Total time needed 0.019 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1292,.0606,-1.1488;-1.0928,-.2501,-1.1529;.4815,-.7791,-1.0942;2.891,-1.6395,1.7513;1.7753,-2.1286,-1.8256;-2.6881,-1.6454,-1.1841;.2436,1.3848,.9535;-.5794,1.8801,1.1758;-2.0799,2.6376,1.4425;-2.5145,2.3991,2.2682;.9175,2.053,.8164;-2.0868,3.5974,1.4348;1.3032,-1.9901,-1.0008;1.9988,-1.8273,-.3194;3.1327,-1.4173,.8579;4.0061,-1.7788,.7256;-2.5875,-.7019,-1.0339;-3.1723,-.2835,-1.6812;.019,.6253,-.2909; 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 1398 GEPOL Volume 721.4034 GEPOL Surface-area 623.2568 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -458.15734898 282.11963277 -740.27698175 -1183.33596933 443.05898758 -0.12171447 -913.45288946 455.29554048 2.00628561 30.000021504129 30.000021504129 60.000043008259 -30.117235251964 -2.679352349071 -32.796587601035 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4591 -530.9179 -530.6094 -530.6035 -530.5973 -530.5818 -31.9658 -30.8658 -30.8289 -30.7014 -30.4057 -30.2696 -17.2805 -17.2238 -16.4873 -16.4753 -16.4587 -16.4032 -16.2338 -13.9042 -13.1433 -12.9611 -12.4309 -12.1074 -11.8278 -10.9089 -10.6369 -10.5894 -10.4547 -10.3829 3.2549 3.7087 3.8239 4.7845 4.9253 6.0841 6.2123 6.3092 6.8975 8.5594 8.8320 10.0418 10.3914 20.9695 21.2496 22.0845 23.0119 23.2281 23.6658 24.3881 25.0467 25.3479 25.5561 25.6315 26.1360 26.2478 26.4643 27.0438 27.3928 27.9586 28.0546 29.2430 31.2678 31.5046 31.5573 31.6894 31.7562 31.9778 32.6342 33.2671 33.8797 34.1334 36.8935 38.1157 46.3067 46.6670 46.6854 47.5407 47.6838 47.8463 47.8754 47.9292 48.0081 48.1731 48.2067 48.2461 48.3216 48.3553 48.6178 48.9553 49.1795 49.6902 49.8822 51.5382 52.4108 53.5303 53.5829 65.0528 65.3342 65.5696 68.7049 69.0567 72.1835 72.4839 72.8852 73.1061 74.9772 75.1968 78.3321 79.2470 686.3685 687.8350 689.2475 693.3601 694.9372 698.0351 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.906868 0.506995 0.510138 0.476041 0.476775 0.483700 -0.902950 0.480054 -0.869336 0.475373 0.476445 0.475337 -0.903805 0.481400 -0.868897 0.476108 -0.860814 0.484561 0.509742 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9069 0.4930 0.4899 0.5240 0.5232 0.5163 8.9029 0.5199 8.8693 0.5246 0.5236 0.5247 8.9038 0.5186 8.8689 0.5239 8.8608 0.5154 0.4903 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 1.0000 -0.9069 0.5070 0.5101 0.4760 0.4768 0.4837 -0.9029 0.4801 -0.8693 0.4754 0.4764 0.4753 -0.9038 0.4814 -0.8689 0.4761 -0.8608 0.4846 0.5097 1.6767 0.7704 0.7644 0.7580 0.7578 0.7509 1.6660 0.7941 1.6851 0.7585 0.7582 0.7587 1.6663 0.7929 1.6868 0.7582 1.7133 0.7504 0.7649 1.6767 0.7704 0.7644 0.7580 0.7578 0.7509 1.6660 0.7941 1.6851 0.7585 0.7582 0.7587 1.6663 0.7929 1.6868 0.7582 1.7133 0.7504 0.7649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5712 0.5217 0.5264 0.1980 0.2425 0.7587 0.7577 0.7511 0.6385 0.7580 0.2382 0.1542 0.7596 0.7597 0.6340 0.1572 0.7588 0.7507 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004930182 -458.123032653411 0.17216 -0.16809 0.00407 0.23038 -0.04181 0.18856 0.38864 -0.30626 0.08237 0.20581 0.52313 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.136,.0558,-1.1422;-1.1041,-.2429,-1.1287;.4667,-.7915,-1.1048;2.8793,-1.6573,1.7467;1.7799,-2.1217,-1.8209;-2.6771,-1.6447,-1.1945;.2382,1.3857,.9583;-.5932,1.8767,1.1643;-2.1032,2.6289,1.4228;-2.4911,2.3955,2.2739;.9079,2.062,.8112;-2.0577,3.5917,1.4388;1.3057,-1.9906,-.9928;2.0015,-1.8139,-.313;3.1379,-1.3827,.8613;3.9963,-1.7921,.7128;-2.5982,-.6999,-1.0212;-3.1522,-.2815,-1.691;.0376,.6187,-.287; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 282.0652828999 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 2.461e-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 0.018 sec Total time needed 0.023 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.136,.0558,-1.1422;-1.1041,-.2429,-1.1287;.4667,-.7915,-1.1048;2.8793,-1.6573,1.7467;1.7799,-2.1217,-1.8209;-2.6771,-1.6447,-1.1945;.2382,1.3857,.9583;-.5932,1.8767,1.1643;-2.1032,2.6289,1.4228;-2.4911,2.3955,2.2739;.9079,2.062,.8112;-2.0577,3.5917,1.4388;1.3057,-1.9906,-.9928;2.0015,-1.8139,-.313;3.1379,-1.3827,.8613;3.9963,-1.7921,.7128;-2.5982,-.6999,-1.0212;-3.1522,-.2815,-1.691;.0376,.6187,-.287; 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 1398 GEPOL Volume 722.9342 GEPOL Surface-area 624.3944 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15828678 282.06528290 -740.22356968 -1183.22141983 442.99785015 -0.12354539 -913.38937203 455.23108525 2.00643014 30.000016972399 30.000016972399 60.000033944797 -30.107895085467 -2.678575953827 -32.786471039295 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4553 -530.9309 -530.6405 -530.6331 -530.6111 -530.6106 -31.9488 -30.8542 -30.7933 -30.6695 -30.3647 -30.2361 -17.2602 -17.2080 -16.4711 -16.4237 -16.4095 -16.2713 -16.1962 -13.8688 -13.1160 -12.9603 -12.4723 -12.1644 -11.8525 -10.9112 -10.6221 -10.5644 -10.4477 -10.3801 3.2224 3.6605 3.8117 4.7502 4.8907 6.0777 6.1800 6.1997 6.8696 8.5114 8.7911 10.0174 10.3498 20.9732 21.2514 22.0549 22.9753 23.2070 23.6323 24.3722 25.0521 25.3675 25.5894 25.6613 26.0448 26.2150 26.4970 27.1085 27.4091 27.9738 28.0706 29.2561 31.2399 31.4234 31.4918 31.5856 31.6382 31.9074 32.5327 33.1938 33.8874 34.1316 37.0028 38.1363 46.2967 46.6784 46.6998 47.4867 47.6453 47.8560 47.8625 47.9017 48.0003 48.1412 48.2003 48.2711 48.3289 48.3566 48.6050 48.9528 49.1496 49.6614 49.8991 51.4858 52.3790 53.5975 53.6398 64.9584 65.1715 65.2318 68.5749 68.9348 72.1789 72.3619 72.4642 73.0210 74.8235 75.0669 78.3230 79.1928 686.3291 687.7855 689.2548 693.4017 694.9520 698.0155 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.907536 0.506842 0.510003 0.476051 0.476681 0.483853 -0.902756 0.479200 -0.868109 0.475239 0.476434 0.475139 -0.903498 0.480294 -0.867800 0.475949 -0.859996 0.484401 0.509609 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9075 0.4932 0.4900 0.5239 0.5233 0.5161 8.9028 0.5208 8.8681 0.5248 0.5236 0.5249 8.9035 0.5197 8.8678 0.5241 8.8600 0.5156 0.4904 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 1.0000 -0.9075 0.5068 0.5100 0.4761 0.4767 0.4839 -0.9028 0.4792 -0.8681 0.4752 0.4764 0.4751 -0.9035 0.4803 -0.8678 0.4759 -0.8600 0.4844 0.5096 1.6760 0.7704 0.7647 0.7580 0.7579 0.7508 1.6663 0.7949 1.6874 0.7585 0.7582 0.7588 1.6666 0.7940 1.6890 0.7582 1.7149 0.7503 0.7651 1.6760 0.7704 0.7647 0.7580 0.7579 0.7508 1.6663 0.7949 1.6874 0.7585 0.7582 0.7588 1.6666 0.7940 1.6890 0.7582 1.7149 0.7503 0.7651 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5700 0.5218 0.5260 0.1992 0.2425 0.7588 0.7577 0.7511 0.6380 0.7579 0.2386 0.1555 0.7598 0.7600 0.6338 0.1587 0.7589 0.7508 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004945338 -458.123841332859 0.27268 -0.17131 0.10137 0.16905 -0.04397 0.12508 0.34736 -0.30616 0.04120 0.16618 0.42241 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1442,.0445,-1.1231;-1.1136,-.2524,-1.1027;.4577,-.8028,-1.0776;2.8602,-1.6884,1.7279;1.7854,-2.1029,-1.8167;-2.6636,-1.6412,-1.2111;.2369,1.3943,.963;-.6081,1.8713,1.1552;-2.1297,2.6152,1.3939;-2.4538,2.3889,2.2784;.8895,2.086,.7902;-2.0124,3.5782,1.4412;1.3115,-1.9931,-.9827;2.009,-1.7934,-.3085;3.1445,-1.3315,.8655;3.9717,-1.8143,.691;-2.6105,-.6971,-1.0083;-3.1205,-.2756,-1.7112;.028,.6106,-.2702; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 282.1677075497 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 2.449e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1442,.0445,-1.1231;-1.1136,-.2524,-1.1027;.4577,-.8028,-1.0776;2.8602,-1.6884,1.7279;1.7854,-2.1029,-1.8167;-2.6636,-1.6412,-1.2111;.2369,1.3943,.963;-.6081,1.8713,1.1552;-2.1297,2.6152,1.3939;-2.4538,2.3889,2.2784;.8895,2.086,.7902;-2.0124,3.5782,1.4412;1.3115,-1.9931,-.9827;2.009,-1.7934,-.3085;3.1445,-1.3315,.8655;3.9717,-1.8143,.691;-2.6105,-.6971,-1.0083;-3.1205,-.2756,-1.7112;.028,.6106,-.2702; 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 1388 GEPOL Volume 724.9501 GEPOL Surface-area 625.6002 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.15860821 282.16770755 -740.32631576 -1183.37943717 443.05312141 -0.12672758 -913.31121681 455.15260859 2.00660438 30.000021091624 30.000021091624 60.000042183248 -30.095551004277 -2.677625006421 -32.773176010698 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4494 -530.9592 -530.7213 -530.6820 -530.6241 -530.6211 -31.9503 -30.8512 -30.7551 -30.6251 -30.3155 -30.1978 -17.2421 -17.1827 -16.4349 -16.3639 -16.3537 -16.0846 -16.0369 -13.8294 -13.0988 -12.9758 -12.5472 -12.2712 -11.9149 -10.9222 -10.6081 -10.5316 -10.4401 -10.3779 3.1755 3.5876 3.7843 4.7137 4.8602 6.0395 6.0502 6.1015 6.8614 8.4560 8.7371 9.9967 10.3361 20.9840 21.2538 22.0098 22.8552 23.1362 23.6354 24.3492 25.0187 25.3909 25.6342 25.6909 25.9752 26.1637 26.5575 27.2507 27.5496 28.0106 28.1299 29.3739 31.2108 31.3180 31.4005 31.4626 31.5076 31.8576 32.4699 33.0712 33.9469 34.1570 37.0745 38.1976 46.2852 46.6856 46.7027 47.4103 47.5479 47.7711 47.8545 47.8883 47.9975 48.1652 48.1876 48.3414 48.3665 48.3726 48.6114 48.9707 49.1267 49.6297 49.9022 51.4818 52.3953 53.6191 53.6574 64.6903 64.7461 65.0250 68.4097 68.7623 71.8411 72.0581 72.0905 73.0582 74.6535 74.8556 78.2871 79.1890 686.2800 687.7569 689.2952 693.4658 694.9831 698.0843 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.907981 0.506253 0.509483 0.475271 0.476592 0.483936 -0.902345 0.478205 -0.866050 0.474917 0.476273 0.474654 -0.902796 0.478888 -0.864996 0.475101 -0.858747 0.484372 0.508971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9080 0.4937 0.4905 0.5247 0.5234 0.5161 8.9023 0.5218 8.8661 0.5251 0.5237 0.5253 8.9028 0.5211 8.8650 0.5249 8.8587 0.5156 0.4910 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 1.0000 -0.9080 0.5063 0.5095 0.4753 0.4766 0.4839 -0.9023 0.4782 -0.8661 0.4749 0.4763 0.4747 -0.9028 0.4789 -0.8650 0.4751 -0.8587 0.4844 0.5090 1.6749 0.7710 0.7652 0.7584 0.7580 0.7506 1.6669 0.7958 1.6913 0.7586 0.7584 0.7591 1.6672 0.7952 1.6937 0.7586 1.7176 0.7501 0.7658 1.6749 0.7710 0.7652 0.7584 0.7580 0.7506 1.6669 0.7958 1.6913 0.7586 0.7584 0.7591 1.6672 0.7952 1.6937 0.7586 1.7176 0.7501 0.7658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5685 0.5218 0.5260 0.2015 0.2432 0.7600 0.7579 0.7512 0.6369 0.7581 0.2395 0.1577 0.7603 0.7606 0.6333 0.1608 0.7600 0.7509 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004975259 -458.123904215922 0.36639 -0.17956 0.18683 0.07767 -0.04571 0.03196 0.28979 -0.30963 -0.01985 0.19058 0.48443 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1435,.0448,-1.1224;-1.1132,-.2511,-1.103;.4579,-.8029,-1.0789;2.8699,-1.6672,1.7333;1.784,-2.1023,-1.8199;-2.6662,-1.6385,-1.2096;.2408,1.3937,.9637;-.6026,1.8706,1.1593;-2.1159,2.6161,1.4047;-2.4624,2.3879,2.2746;.892,2.0847,.7903;-2.0258,3.5757,1.4352;1.3074,-1.9963,-.9879;2.0021,-1.8042,-.3099;3.1368,-1.3566,.8599;3.978,-1.7998,.6984;-2.6096,-.6954,-1.0116;-3.1211,-.2735,-1.7127;.0297,.6105,-.2693; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 282.3704352460 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 2.445e-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 0.018 sec Total time needed 0.023 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1435,.0448,-1.1224;-1.1132,-.2511,-1.103;.4579,-.8029,-1.0789;2.8699,-1.6672,1.7333;1.784,-2.1023,-1.8199;-2.6662,-1.6385,-1.2096;.2408,1.3937,.9637;-.6026,1.8706,1.1593;-2.1159,2.6161,1.4047;-2.4624,2.3879,2.2746;.892,2.0847,.7903;-2.0258,3.5757,1.4352;1.3074,-1.9963,-.9879;2.0021,-1.8042,-.3099;3.1368,-1.3566,.8599;3.978,-1.7998,.6984;-2.6096,-.6954,-1.0116;-3.1211,-.2735,-1.7127;.0297,.6105,-.2693; 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 1394 GEPOL Volume 723.4366 GEPOL Surface-area 624.1360 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15880656 282.37043525 -740.52924181 -1183.76447881 443.23523700 -0.12547054 -913.38114564 455.22233908 2.00645062 30.000020995108 30.000020995108 60.000041990217 -30.105444220352 -2.678490928518 -32.783935148870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4472 -530.9549 -530.6819 -530.6603 -530.6170 -530.6135 -31.9489 -30.8662 -30.7991 -30.6815 -30.3629 -30.2269 -17.2444 -17.1863 -16.4547 -16.3926 -16.3773 -16.2155 -16.1926 -13.8409 -13.1225 -12.9819 -12.5219 -12.2242 -11.8960 -10.9231 -10.6137 -10.5551 -10.4537 -10.3812 3.2096 3.6459 3.8072 4.7469 4.8843 6.0600 6.1626 6.1743 6.8691 8.5038 8.7878 10.0137 10.3537 20.9897 21.2642 22.0214 22.9291 23.1806 23.6488 24.3626 25.0369 25.3945 25.6216 25.6885 26.0275 26.2007 26.5191 27.1897 27.5027 28.0190 28.1203 29.3488 31.2429 31.3902 31.4615 31.5442 31.5834 31.8953 32.5090 33.1030 33.9492 34.1562 37.0802 38.2052 46.3142 46.6884 46.7050 47.4292 47.5655 47.7963 47.8498 47.8861 47.9893 48.1605 48.1929 48.2835 48.3140 48.3428 48.6017 48.9558 49.1286 49.6306 49.9113 51.4778 52.3861 53.6102 53.6544 64.8574 65.0563 65.1719 68.4768 68.8265 72.1305 72.3313 72.3761 73.0970 74.8249 75.0349 78.3190 79.1992 686.3299 687.8061 689.3086 693.4901 695.0082 698.0847 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908251 0.506381 0.509517 0.475745 0.476492 0.483946 -0.902721 0.478848 -0.866884 0.475271 0.476128 0.475019 -0.903238 0.479895 -0.866406 0.475614 -0.858866 0.484439 0.509072 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9083 0.4936 0.4905 0.5243 0.5235 0.5161 8.9027 0.5212 8.8669 0.5247 0.5239 0.5250 8.9032 0.5201 8.8664 0.5244 8.8589 0.5156 0.4909 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 1.0000 -0.9083 0.5064 0.5095 0.4757 0.4765 0.4839 -0.9027 0.4788 -0.8669 0.4753 0.4761 0.4750 -0.9032 0.4799 -0.8664 0.4756 -0.8589 0.4844 0.5091 1.6744 0.7708 0.7652 0.7580 0.7581 0.7506 1.6665 0.7952 1.6900 0.7583 0.7585 0.7588 1.6670 0.7942 1.6915 0.7583 1.7173 0.7501 0.7657 1.6744 0.7708 0.7652 0.7580 0.7581 0.7506 1.6665 0.7952 1.6900 0.7583 0.7585 0.7588 1.6670 0.7942 1.6915 0.7583 1.7173 0.7501 0.7657 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5684 0.5216 0.5258 0.2014 0.2433 0.7593 0.7580 0.7511 0.6365 0.7583 0.2395 0.1574 0.7599 0.7602 0.6330 0.1599 0.7594 0.7508 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004971301 -458.124221959871 0.34700 -0.17896 0.16804 0.14517 -0.04366 0.10151 0.29475 -0.30211 -0.00736 0.19646 0.49936 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1466,.04,-1.1134;-1.1176,-.2529,-1.0906;.4537,-.8087,-1.0738;2.8658,-1.67,1.7268;1.785,-2.0948,-1.817;-2.6641,-1.6345,-1.2133;.2413,1.3978,.9664;-.6071,1.8687,1.1567;-2.12,2.609,1.3986;-2.4488,2.3833,2.2761;.8832,2.0941,.7818;-2.0126,3.5662,1.4311;1.3085,-1.9985,-.9841;2.0028,-1.799,-.3075;3.1363,-1.3475,.8598;3.9698,-1.8014,.692;-2.6142,-.6926,-1.0105;-3.1089,-.2696,-1.7231;.0316,.6067,-.2617; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 282.5557845269 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 2.445e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1466,.04,-1.1134;-1.1176,-.2529,-1.0906;.4537,-.8087,-1.0738;2.8658,-1.67,1.7268;1.785,-2.0948,-1.817;-2.6641,-1.6345,-1.2133;.2413,1.3978,.9664;-.6071,1.8687,1.1567;-2.12,2.609,1.3986;-2.4488,2.3833,2.2761;.8832,2.0941,.7818;-2.0126,3.5662,1.4311;1.3085,-1.9985,-.9841;2.0028,-1.799,-.3075;3.1363,-1.3475,.8598;3.9698,-1.8014,.692;-2.6142,-.6926,-1.0105;-3.1089,-.2696,-1.7231;.0316,.6067,-.2617; 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 1393 GEPOL Volume 723.3126 GEPOL Surface-area 623.8096 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.15895501 282.55578453 -740.71473954 -1184.09641198 443.38167244 -0.12622425 -913.38565904 455.22670403 2.00644130 30.000020087297 30.000020087297 60.000040174594 -30.106004642865 -2.678629848647 -32.784634491512 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4412 -530.9587 -530.6684 -530.6584 -530.6158 -530.6095 -31.9435 -30.8756 -30.8081 -30.6906 -30.3663 -30.2268 -17.2401 -17.1806 -16.4593 -16.3869 -16.3689 -16.2148 -16.1969 -13.8279 -13.1242 -12.9871 -12.5356 -12.2452 -11.9066 -10.9276 -10.6105 -10.5506 -10.4525 -10.3788 3.2113 3.6499 3.8110 4.7568 4.8937 6.0601 6.1694 6.1780 6.8720 8.5153 8.8028 10.0181 10.3543 20.9913 21.2710 22.0040 22.9188 23.1740 23.6453 24.3655 25.0432 25.4105 25.6385 25.7036 26.0328 26.1979 26.5293 27.2128 27.5401 28.0375 28.1384 29.3671 31.2621 31.4020 31.4663 31.5405 31.5788 31.9043 32.5057 33.0722 33.9743 34.1718 37.1187 38.2336 46.3339 46.6944 46.7123 47.4154 47.5462 47.7752 47.8456 47.8796 47.9815 48.1594 48.1877 48.2793 48.3057 48.3450 48.5984 48.9630 49.1208 49.6152 49.9344 51.4508 52.3700 53.6220 53.6675 64.8336 65.0655 65.1662 68.4854 68.8370 72.1390 72.3596 72.3977 73.1261 74.8696 75.0776 78.3296 79.1932 686.3499 687.8320 689.3360 693.5512 695.0538 698.0954 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.908884 0.506347 0.509416 0.475793 0.476358 0.484022 -0.902877 0.478720 -0.866478 0.475434 0.475942 0.475125 -0.903271 0.479753 -0.866001 0.475608 -0.858533 0.484541 0.508985 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9089 0.4937 0.4906 0.5242 0.5236 0.5160 8.9029 0.5213 8.8665 0.5246 0.5241 0.5249 8.9033 0.5202 8.8660 0.5244 8.8585 0.5155 0.4910 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 1.0000 -0.9089 0.5063 0.5094 0.4758 0.4764 0.4840 -0.9029 0.4787 -0.8665 0.4754 0.4759 0.4751 -0.9033 0.4798 -0.8660 0.4756 -0.8585 0.4845 0.5090 1.6733 0.7707 0.7654 0.7579 0.7581 0.7505 1.6664 0.7953 1.6911 0.7582 0.7587 0.7587 1.6670 0.7944 1.6925 0.7582 1.7181 0.7500 0.7658 1.6733 0.7707 0.7654 0.7579 0.7581 0.7505 1.6664 0.7953 1.6911 0.7582 0.7587 0.7587 1.6670 0.7944 1.6925 0.7582 1.7181 0.7500 0.7658 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5676 0.5214 0.5255 0.2021 0.2436 0.7594 0.7581 0.7511 0.6356 0.7584 0.2399 0.1586 0.7598 0.7601 0.6324 0.1607 0.7595 0.7507 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004982449 -458.124323800273 0.37489 -0.18190 0.19298 0.14032 -0.04448 0.09584 0.26738 -0.29878 -0.03140 0.21775 0.55347 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1498,.0328,-1.0988;-1.122,-.2574,-1.0781;.4504,-.8155,-1.0583;2.8581,-1.6751,1.7172;1.7874,-2.0834,-1.8134;-2.6643,-1.6292,-1.218;.2442,1.4056,.9688;-.6108,1.8661,1.1575;-2.121,2.5975,1.3933;-2.4338,2.3755,2.2761;.8714,2.1096,.7663;-1.994,3.5514,1.4222;1.3106,-2.0018,-.9795;2.0032,-1.7952,-.3029;3.1352,-1.3347,.8593;3.9588,-1.8013,.6807;-2.6185,-.6887,-1.0137;-3.0949,-.2626,-1.735;.0279,.6026,-.2495; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 282.8700647159 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 2.432e-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 0.016 sec Total time needed 0.021 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1498,.0328,-1.0988;-1.122,-.2574,-1.0781;.4504,-.8155,-1.0583;2.8581,-1.6751,1.7172;1.7874,-2.0834,-1.8134;-2.6643,-1.6292,-1.218;.2442,1.4056,.9688;-.6108,1.8661,1.1575;-2.121,2.5975,1.3933;-2.4338,2.3755,2.2761;.8714,2.1096,.7663;-1.994,3.5514,1.4222;1.3106,-2.0018,-.9795;2.0032,-1.7952,-.3029;3.1352,-1.3347,.8593;3.9588,-1.8013,.6807;-2.6185,-.6887,-1.0137;-3.0949,-.2626,-1.735;.0279,.6026,-.2495; 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 1393 GEPOL Volume 722.8507 GEPOL Surface-area 623.1742 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15910548 282.87006472 -741.02917019 -1184.67565978 443.64648959 -0.12698261 -913.40014822 455.24104274 2.00640993 30.000020971635 30.000020971635 60.000041943270 -30.107874527474 -2.678945329616 -32.786819857090 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4278 -530.9533 -530.6769 -530.6573 -530.6127 -530.6004 -31.9395 -30.8936 -30.8231 -30.7079 -30.3710 -30.2258 -17.2410 -17.1769 -16.4894 -16.3818 -16.3626 -16.2319 -16.2189 -13.8100 -13.1251 -12.9883 -12.5423 -12.2669 -11.9164 -10.9346 -10.6068 -10.5457 -10.4558 -10.3773 3.2168 3.6531 3.8224 4.7717 4.9083 6.0743 6.1721 6.1886 6.8841 8.5360 8.8281 10.0388 10.3732 21.0048 21.2859 21.9868 22.9135 23.1778 23.6459 24.3751 25.0402 25.4330 25.6507 25.7159 26.0324 26.1960 26.5365 27.2163 27.5596 28.0550 28.1445 29.3868 31.2918 31.4332 31.4757 31.5524 31.5790 31.9318 32.5145 33.0321 34.0248 34.2100 37.1518 38.2837 46.3628 46.7041 46.7211 47.4015 47.5219 47.7503 47.8417 47.8771 47.9632 48.1637 48.1885 48.2673 48.2817 48.3537 48.6038 48.9786 49.1213 49.6045 49.9743 51.4327 52.3595 53.6206 53.6688 64.8483 65.0518 65.1896 68.4873 68.8365 72.2050 72.3879 72.4616 73.2247 74.9594 75.1388 78.3688 79.2252 686.3749 687.8664 689.3800 693.6315 695.1138 698.1320 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.909778 0.506402 0.509241 0.475901 0.476175 0.484181 -0.903293 0.478788 -0.865956 0.475722 0.475615 0.475348 -0.903335 0.479588 -0.865556 0.475663 -0.858191 0.484662 0.508824 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9098 0.4936 0.4908 0.5241 0.5238 0.5158 8.9033 0.5212 8.8660 0.5243 0.5244 0.5247 8.9033 0.5204 8.8656 0.5243 8.8582 0.5153 0.4912 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 1.0000 -0.9098 0.5064 0.5092 0.4759 0.4762 0.4842 -0.9033 0.4788 -0.8660 0.4757 0.4756 0.4753 -0.9033 0.4796 -0.8656 0.4757 -0.8582 0.4847 0.5088 1.6716 0.7706 0.7657 0.7578 0.7583 0.7504 1.6659 0.7952 1.6925 0.7579 0.7589 0.7585 1.6670 0.7945 1.6937 0.7581 1.7188 0.7498 0.7660 1.6716 0.7706 0.7657 0.7578 0.7583 0.7504 1.6659 0.7952 1.6925 0.7579 0.7589 0.7585 1.6670 0.7945 1.6937 0.7581 1.7188 0.7498 0.7660 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5664 0.5212 0.5250 0.2031 0.2441 0.7593 0.7583 0.7509 0.6339 0.7588 0.2405 0.1603 0.7595 0.7597 0.6316 0.1618 0.7595 0.7506 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.004997896 -458.124411913713 0.38667 -0.18951 0.19717 0.13370 -0.04365 0.09005 0.23452 -0.29354 -0.05902 0.22465 0.57102 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1526,.028,-1.0897;-1.1259,-.2603,-1.0687;.4478,-.8201,-1.0515;2.854,-1.6768,1.7132;1.7873,-2.0788,-1.8107;-2.666,-1.6263,-1.2221;.244,1.4109,.9695;-.6153,1.8658,1.1553;-2.1261,2.5886,1.3893;-2.4189,2.3713,2.2822;.8631,2.1183,.7572;-1.9802,3.5409,1.4164;1.3125,-2.0034,-.9756;2.0055,-1.7913,-.3008;3.1349,-1.3288,.8608;3.9534,-1.7999,.6742;-2.623,-.6859,-1.0158;-3.0853,-.2571,-1.7455;.0288,.6008,-.2432; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 282.9957297622 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 2.428e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1526,.028,-1.0897;-1.1259,-.2603,-1.0687;.4478,-.8201,-1.0515;2.854,-1.6768,1.7132;1.7873,-2.0788,-1.8107;-2.666,-1.6263,-1.2221;.244,1.4109,.9695;-.6153,1.8658,1.1553;-2.1261,2.5886,1.3893;-2.4189,2.3713,2.2822;.8631,2.1183,.7572;-1.9802,3.5409,1.4164;1.3125,-2.0034,-.9756;2.0055,-1.7913,-.3008;3.1349,-1.3288,.8608;3.9534,-1.7999,.6742;-2.623,-.6859,-1.0158;-3.0853,-.2571,-1.7455;.0288,.6008,-.2432; 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 1394 GEPOL Volume 722.8219 GEPOL Surface-area 623.0389 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15918928 282.99572976 -741.15491905 -1184.90869661 443.75377756 -0.12759414 -913.40144057 455.24225128 2.00640744 30.000020392741 30.000020392741 60.000040785482 -30.107782507908 -2.679025273578 -32.786807781487 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4196 -530.9656 -530.6860 -530.6731 -530.6089 -530.5954 -31.9322 -30.8960 -30.8287 -30.7111 -30.3705 -30.2227 -17.2398 -17.1761 -16.4938 -16.3808 -16.3556 -16.2396 -16.2224 -13.7946 -13.1200 -12.9874 -12.5504 -12.2821 -11.9189 -10.9390 -10.6043 -10.5438 -10.4578 -10.3759 3.2147 3.6496 3.8177 4.7785 4.9165 6.0679 6.1643 6.1839 6.8875 8.5443 8.8384 10.0458 10.3801 21.0123 21.2951 21.9751 22.9089 23.1756 23.6331 24.3831 25.0403 25.4485 25.6636 25.7140 26.0287 26.1746 26.5410 27.2153 27.5541 28.0627 28.1442 29.3865 31.3044 31.4388 31.4825 31.5360 31.5765 31.9398 32.5203 33.0053 34.0475 34.2233 37.1747 38.3050 46.3741 46.7143 46.7285 47.3899 47.5143 47.7419 47.8428 47.8763 47.9578 48.1610 48.1884 48.2529 48.2794 48.3605 48.6026 48.9880 49.1190 49.5980 50.0089 51.4096 52.3432 53.6243 53.6715 64.7944 65.0558 65.1380 68.5114 68.8614 72.1851 72.3766 72.4397 73.2580 74.9935 75.1757 78.3840 79.2360 686.3793 687.8721 689.3856 693.6776 695.1533 698.1407 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.910484 0.506434 0.509193 0.475992 0.476028 0.484383 -0.903457 0.478686 -0.865798 0.476064 0.475411 0.475596 -0.903456 0.479506 -0.865338 0.475755 -0.858218 0.484867 0.508836 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9105 0.4936 0.4908 0.5240 0.5240 0.5156 8.9035 0.5213 8.8658 0.5239 0.5246 0.5244 8.9035 0.5205 8.8653 0.5242 8.8582 0.5151 0.4912 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 1.0000 -0.9105 0.5064 0.5092 0.4760 0.4760 0.4844 -0.9035 0.4787 -0.8658 0.4761 0.4754 0.4756 -0.9035 0.4795 -0.8653 0.4758 -0.8582 0.4849 0.5088 1.6702 0.7705 0.7658 0.7577 0.7584 0.7502 1.6657 0.7953 1.6934 0.7577 0.7591 0.7583 1.6668 0.7946 1.6941 0.7581 1.7190 0.7497 0.7660 1.6702 0.7705 0.7658 0.7577 0.7584 0.7502 1.6657 0.7953 1.6934 0.7577 0.7591 0.7583 1.6668 0.7946 1.6941 0.7581 1.7190 0.7497 0.7660 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5657 0.5210 0.5245 0.2037 0.2443 0.7592 0.7584 0.7507 0.6327 0.7589 0.2410 0.1616 0.7592 0.7594 0.6310 0.1624 0.7593 0.7504 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.005006145 -458.124440499609 0.41574 -0.19265 0.22309 0.13719 -0.04308 0.09411 0.21128 -0.28945 -0.07816 0.25443 0.64671 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1546,.0251,-1.0846;-1.1284,-.262,-1.0643;.4461,-.8227,-1.0485;2.8509,-1.6823,1.7108;1.7875,-2.0768,-1.8082;-2.669,-1.625,-1.2248;.2464,1.4143,.9689;-.6156,1.8638,1.1569;-2.1245,2.5842,1.3912;-2.4151,2.3694,2.2838;.8587,2.1251,.7478;-1.9754,3.5349,1.4125;1.3146,-2.0035,-.972;2.0082,-1.787,-.2987;3.1365,-1.3224,.8638;3.9502,-1.8005,.669;-2.6262,-.6843,-1.0182;-3.0814,-.2539,-1.7514;.0289,.5996,-.2395; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 283.0380571400 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 2.428e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1546,.0251,-1.0846;-1.1284,-.262,-1.0643;.4461,-.8227,-1.0485;2.8509,-1.6823,1.7108;1.7875,-2.0768,-1.8082;-2.669,-1.625,-1.2248;.2464,1.4143,.9689;-.6156,1.8638,1.1569;-2.1245,2.5842,1.3912;-2.4151,2.3694,2.2838;.8587,2.1251,.7478;-1.9754,3.5349,1.4125;1.3146,-2.0035,-.972;2.0082,-1.787,-.2987;3.1365,-1.3224,.8638;3.9502,-1.8005,.669;-2.6262,-.6843,-1.0182;-3.0814,-.2539,-1.7514;.0289,.5996,-.2395; 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 1394 GEPOL Volume 722.7696 GEPOL Surface-area 623.0593 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15922072 283.03805714 -741.19727786 -1184.98283593 443.78555807 -0.12784428 -913.40099639 455.24177567 2.00640856 30.000019335572 30.000019335572 60.000038671143 -30.107795107524 -2.679067295336 -32.786862402860 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4151 -530.9666 -530.6791 -530.6781 -530.6081 -530.5944 -31.9276 -30.8951 -30.8316 -30.7138 -30.3698 -30.2204 -17.2404 -17.1768 -16.4957 -16.3767 -16.3561 -16.2541 -16.2294 -13.7846 -13.1153 -12.9848 -12.5497 -12.2876 -11.9181 -10.9403 -10.6029 -10.5403 -10.4595 -10.3747 3.2147 3.6487 3.8179 4.7810 4.9211 6.0663 6.1697 6.1837 6.8874 8.5461 8.8416 10.0500 10.3816 21.0216 21.2995 21.9700 22.9151 23.1793 23.6251 24.3903 25.0385 25.4536 25.6646 25.7171 26.0195 26.1779 26.5354 27.2075 27.5501 28.0655 28.1360 29.3775 31.3111 31.4516 31.4785 31.5533 31.5682 31.9467 32.5181 32.9884 34.0621 34.2353 37.1807 38.3192 46.3811 46.7195 46.7327 47.3885 47.5125 47.7415 47.8459 47.8775 47.9565 48.1580 48.1861 48.2556 48.2636 48.3666 48.6041 48.9922 49.1184 49.5950 50.0317 51.3961 52.3345 53.6275 53.6720 64.7976 65.0139 65.1584 68.5077 68.8569 72.1796 72.3849 72.4638 73.2796 74.9981 75.1960 78.3802 79.2448 686.3851 687.8798 689.3897 693.6961 695.1684 698.1416 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.910847 0.506462 0.509190 0.476052 0.475984 0.484455 -0.903556 0.478785 -0.865702 0.476131 0.475389 0.475673 -0.903427 0.479263 -0.865185 0.475770 -0.858175 0.484888 0.508850 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9108 0.4935 0.4908 0.5239 0.5240 0.5155 8.9036 0.5212 8.8657 0.5239 0.5246 0.5243 8.9034 0.5207 8.8652 0.5242 8.8582 0.5151 0.4911 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 1.0000 -0.9108 0.5065 0.5092 0.4761 0.4760 0.4845 -0.9036 0.4788 -0.8657 0.4761 0.4754 0.4757 -0.9034 0.4793 -0.8652 0.4758 -0.8582 0.4849 0.5089 1.6695 0.7705 0.7659 0.7576 0.7584 0.7501 1.6657 0.7952 1.6936 0.7576 0.7591 0.7582 1.6667 0.7948 1.6945 0.7580 1.7191 0.7496 0.7660 1.6695 0.7705 0.7659 0.7576 0.7584 0.7501 1.6657 0.7952 1.6936 0.7576 0.7591 0.7582 1.6667 0.7948 1.6945 0.7580 1.7191 0.7496 0.7660 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5653 0.5210 0.5240 0.2039 0.2443 0.7592 0.7584 0.7506 0.6322 0.7589 0.2414 0.1620 0.7591 0.7593 0.6308 0.1628 0.7593 0.7503 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.005009132 -458.124451947920 0.40884 -0.19615 0.21269 0.12672 -0.04230 0.08441 0.18330 -0.28765 -0.10435 0.25150 0.63926 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 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1546,.0251,-1.0846;-1.1284,-.262,-1.0643;.4461,-.8227,-1.0485;2.8509,-1.6823,1.7108;1.7875,-2.0768,-1.8082;-2.669,-1.625,-1.2248;.2464,1.4143,.9689;-.6156,1.8638,1.1569;-2.1245,2.5842,1.3912;-2.4151,2.3694,2.2838;.8587,2.1251,.7478;-1.9754,3.5349,1.4125;1.3146,-2.0035,-.972;2.0082,-1.787,-.2987;3.1365,-1.3224,.8638;3.9502,-1.8005,.669;-2.6262,-.6843,-1.0182;-3.0814,-.2539,-1.7514;.0289,.5996,-.2395; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 283.0380571400 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 2.428e-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 0.009 sec Total time needed 0.015 sec 1 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/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.1546,.0251,-1.0846;-1.1284,-.262,-1.0643;.4461,-.8227,-1.0485;2.8509,-1.6823,1.7108;1.7875,-2.0768,-1.8082;-2.669,-1.625,-1.2248;.2464,1.4143,.9689;-.6156,1.8638,1.1569;-2.1245,2.5842,1.3912;-2.4151,2.3694,2.2838;.8587,2.1251,.7478;-1.9754,3.5349,1.4125;1.3146,-2.0035,-.972;2.0082,-1.787,-.2987;3.1365,-1.3224,.8638;3.9502,-1.8005,.669;-2.6262,-.6843,-1.0182;-3.0814,-.2539,-1.7514;.0289,.5996,-.2395; 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 1394 GEPOL Volume 722.7696 GEPOL Surface-area 623.0593 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.15922454 283.03805714 -741.19728168 -1184.98316556 443.78588388 -0.12784354 -913.40122352 455.24199898 2.00640808 30.000019337084 30.000019337084 60.000038674168 -30.107801814796 -2.679068091482 -32.786869906278 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -531.4146 -530.9675 -530.6878 -530.6688 -530.6084 -530.5951 -31.9271 -30.8956 -30.8314 -30.7138 -30.3699 -30.2204 -17.2399 -17.1764 -16.4962 -16.3768 -16.3557 -16.2513 -16.2324 -13.7842 -13.1153 -12.9844 -12.5491 -12.2875 -11.9177 -10.9406 -10.6027 -10.5415 -10.4577 -10.3751 3.2149 3.6489 3.8179 4.7808 4.9211 6.0661 6.1684 6.1852 6.8873 8.5462 8.8417 10.0504 10.3821 21.0221 21.2999 21.9701 22.9152 23.1795 23.6253 24.3903 25.0389 25.4540 25.6648 25.7173 26.0183 26.1794 26.5360 27.2078 27.5489 28.0658 28.1364 29.3775 31.3099 31.4538 31.4767 31.5548 31.5671 31.9464 32.5179 32.9884 34.0626 34.2352 37.1808 38.3193 46.3811 46.7201 46.7332 47.3893 47.5115 47.7413 47.8460 47.8776 47.9563 48.1588 48.1862 48.2529 48.2660 48.3670 48.6037 48.9927 49.1181 49.5951 50.0323 51.3964 52.3347 53.6276 53.6726 64.7982 65.0114 65.1601 68.5078 68.8570 72.1793 72.3825 72.4664 73.2801 74.9984 75.1965 78.3808 79.2455 686.3850 687.8802 689.3891 693.6962 695.1679 698.1420 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.910875 0.506470 0.509192 0.476089 0.475983 0.484459 -0.903592 0.478794 -0.865591 0.476101 0.475372 0.475645 -0.903446 0.479288 -0.865281 0.475819 -0.858187 0.484896 0.508864 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9109 0.4935 0.4908 0.5239 0.5240 0.5155 8.9036 0.5212 8.8656 0.5239 0.5246 0.5244 8.9034 0.5207 8.8653 0.5242 8.8582 0.5151 0.4911 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 1.0000 -0.9109 0.5065 0.5092 0.4761 0.4760 0.4845 -0.9036 0.4788 -0.8656 0.4761 0.4754 0.4756 -0.9034 0.4793 -0.8653 0.4758 -0.8582 0.4849 0.5089 1.6695 0.7705 0.7659 0.7576 0.7584 0.7501 1.6657 0.7952 1.6938 0.7576 0.7591 0.7582 1.6667 0.7948 1.6944 0.7580 1.7191 0.7496 0.7660 1.6695 0.7705 0.7659 0.7576 0.7584 0.7501 1.6657 0.7952 1.6938 0.7576 0.7591 0.7582 1.6667 0.7948 1.6944 0.7580 1.7191 0.7496 0.7660 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5653 0.5210 0.5240 0.2039 0.2443 0.7591 0.7584 0.7506 0.6321 0.7590 0.2414 0.1621 0.7591 0.7593 0.6308 0.1628 0.7592 0.7503 0 1 0 2 0 18 1 16 2 12 3 14 4 12 5 16 6 7 6 10 6 18 7 8 8 9 8 11 12 13 13 14 14 15 16 17 -0.005009132 -458.124455768212 0.40884 -0.19638 0.21246 0.12672 -0.04210 0.08462 0.18330 -0.28750 -0.10420 0.25131 0.63878