Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2763,-1.2123,1.0353;-2.0601,-1.4096,1.562;-1.1747,-.2341,1.0804;-.1318,1.1802,-1.3955;-1.0839,-2.3111,-1.8646;1.9112,.6353,.9505;-.898,1.4776,1.0544;-1.3566,1.9116,1.7833;1.9184,-.6735,-.1967;1.3265,-1.2962,.2438;.0594,1.5191,1.2858;1.3499,-.2579,-.8869;-1.5897,-1.5246,-1.6346;-1.5366,-1.4749,-.6529;.2142,.4941,-1.9793;-.467,-.216,-1.9408;1.7629,1.3907,1.5661;2.1496,2.1497,1.1177; 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 295.9017531651 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 3.391e-02 Time for diagonalization 0.007 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 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2763,-1.2123,1.0353;-2.0601,-1.4096,1.562;-1.1747,-.2341,1.0804;-.1318,1.1802,-1.3955;-1.0839,-2.3111,-1.8646;1.9112,.6353,.9505;-.898,1.4776,1.0544;-1.3566,1.9116,1.7833;1.9184,-.6735,-.1967;1.3265,-1.2962,.2438;.0594,1.5191,1.2858;1.3499,-.2579,-.8869;-1.5897,-1.5246,-1.6346;-1.5366,-1.4749,-.6529;.2142,.4941,-1.9793;-.467,-.216,-1.9408;1.7629,1.3907,1.5661;2.1496,2.1497,1.1177; 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 1342 GEPOL Volume 711.3935 GEPOL Surface-area 596.8801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71456534 295.90175317 -753.61631851 -1220.01269719 466.39637868 -0.05591189 -912.56403399 454.84946865 2.00629900 30.000036022677 30.000036022677 60.000072045353 -30.065241933232 -2.676426973294 -32.741668906526 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 -530.0916 -530.0700 -530.0681 -530.0576 -530.0566 -530.0202 -30.4391 -30.1812 -30.1553 -29.7640 -29.7453 -29.5058 -16.0948 -15.9320 -15.7707 -15.7495 -15.7360 -15.6632 -13.0925 -12.6530 -12.4573 -12.2798 -12.0033 -11.5984 -10.0788 -10.0273 -9.9988 -9.9129 -9.8912 -9.8247 2.8139 4.3553 4.8461 4.9264 5.5499 5.9430 8.0571 8.1477 8.2039 9.2921 9.4617 9.7698 22.1182 22.4819 23.3334 23.7947 24.2023 24.6673 25.1322 25.4287 25.5445 25.9934 26.5368 26.9824 27.4297 27.9462 28.3587 28.7040 29.2331 29.3976 31.0691 31.4791 31.8493 32.3685 32.7172 32.8028 33.5597 34.9202 35.1759 35.9784 37.1691 38.8820 46.0073 48.0630 48.2352 48.2813 48.3246 48.4234 48.5925 48.6284 48.6736 48.7831 48.8629 48.8976 48.9247 49.2292 49.2659 49.4086 49.4820 49.7373 50.9021 52.3052 53.1682 53.9709 54.1951 54.7541 67.8850 68.4398 68.7361 68.8081 69.2656 70.1843 73.8934 74.4318 74.5057 74.7639 75.0064 75.4223 686.2307 690.5666 691.0197 695.0120 695.2238 696.1025 -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 -0.916076 0.460144 0.461002 0.450547 0.457701 0.458696 -0.913902 0.461063 -0.914697 0.452167 0.460498 0.454823 -0.916619 0.459951 -0.915502 0.456244 -0.914760 0.458721 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 8.9161 0.5399 0.5390 0.5495 0.5423 0.5413 8.9139 0.5389 8.9147 0.5478 0.5395 0.5452 8.9166 0.5400 8.9155 0.5438 8.9148 0.5413 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 -0.9161 0.4601 0.4610 0.4505 0.4577 0.4587 -0.9139 0.4611 -0.9147 0.4522 0.4605 0.4548 -0.9166 0.4600 -0.9155 0.4562 -0.9148 0.4587 1.6275 0.7731 0.8141 0.7911 0.7746 0.8161 1.6328 0.7723 1.6264 0.7865 0.8140 0.8222 1.6246 0.8153 1.6267 0.8198 1.6271 0.7739 1.6275 0.7731 0.8141 0.7911 0.7746 0.8161 1.6328 0.7723 1.6264 0.7865 0.8140 0.8222 1.6246 0.8153 1.6267 0.8198 1.6271 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7728 0.6520 0.1572 0.1592 0.7673 0.7761 0.1611 0.6558 0.7717 0.6483 0.7707 0.6582 0.1640 0.1628 0.6565 0.1602 0.6600 0.7751 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005955634 -457.675333303324 -1.06299 -0.04324 -1.10623 0.24318 0.01775 0.26092 1.32528 0.06916 1.39444 1.79897 4.57262 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2797,-1.2111,1.0391;-2.0702,-1.4048,1.5521;-1.1764,-.2331,1.0851;-.1298,1.1815,-1.4032;-1.086,-2.3097,-1.8641;1.9109,.6379,.951;-.8997,1.4797,1.0553;-1.3553,1.9041,1.7889;1.9221,-.6706,-.1966;1.3397,-1.3029,.2379;.0571,1.5179,1.2865;1.3505,-.2614,-.8866;-1.5909,-1.5242,-1.6315;-1.532,-1.4751,-.6498;.2143,.4917,-1.9807;-.4688,-.2157,-1.9373;1.7624,1.3931,1.5656;2.1492,2.1508,1.1163; 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 295.8298662639 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 3.393e-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 0.005 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:-1.2797,-1.2111,1.0391;-2.0702,-1.4048,1.5521;-1.1764,-.2331,1.0851;-.1298,1.1815,-1.4032;-1.086,-2.3097,-1.8641;1.9109,.6379,.951;-.8997,1.4797,1.0553;-1.3553,1.9041,1.7889;1.9221,-.6706,-.1966;1.3397,-1.3029,.2379;.0571,1.5179,1.2865;1.3505,-.2614,-.8866;-1.5909,-1.5242,-1.6315;-1.532,-1.4751,-.6498;.2143,.4917,-1.9807;-.4688,-.2157,-1.9373;1.7624,1.3931,1.5656;2.1492,2.1508,1.1163; 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 1341 GEPOL Volume 711.1041 GEPOL Surface-area 597.2397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -457.71446019 295.82986626 -753.54432645 -1219.85828316 466.31395671 -0.05597698 -912.59033785 454.87587766 2.00624035 30.000033168291 30.000033168291 60.000066336581 -30.068666920238 -2.676612191751 -32.745279111989 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 -530.0889 -530.0666 -530.0654 -530.0545 -530.0519 -530.0193 -30.4521 -30.1909 -30.1744 -29.7828 -29.7558 -29.5221 -16.1022 -15.9382 -15.7775 -15.7673 -15.7443 -15.6773 -13.0956 -12.6617 -12.4652 -12.2815 -12.0041 -11.6108 -10.0813 -10.0330 -10.0010 -9.9194 -9.8951 -9.8281 2.8235 4.3642 4.8533 4.9398 5.5545 5.9567 8.0574 8.1628 8.2122 9.3043 9.4697 9.7700 22.1216 22.4789 23.3394 23.7964 24.2115 24.6813 25.1471 25.4416 25.5510 26.0106 26.5394 26.9924 27.4385 27.9540 28.3758 28.7030 29.2427 29.3942 31.0759 31.4946 31.8460 32.3604 32.7113 32.8483 33.5679 34.9218 35.1520 35.9597 37.1132 38.8670 46.0183 48.0575 48.2282 48.2729 48.3154 48.4049 48.5835 48.6212 48.6649 48.7754 48.8465 48.8914 48.9098 49.2296 49.2522 49.4041 49.4746 49.7213 50.8988 52.3186 53.1668 53.9766 54.1924 54.7604 67.9600 68.4670 68.8220 68.8440 69.3195 70.2421 73.9296 74.4660 74.5088 74.8060 75.0427 75.4192 686.2489 690.5740 691.0279 695.0272 695.2355 696.0961 -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 -0.916155 0.460101 0.460913 0.450630 0.457654 0.458910 -0.913971 0.460966 -0.914709 0.452509 0.460462 0.454973 -0.916694 0.459980 -0.915657 0.456266 -0.914859 0.458681 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 8.9162 0.5399 0.5391 0.5494 0.5423 0.5411 8.9140 0.5390 8.9147 0.5475 0.5395 0.5450 8.9167 0.5400 8.9157 0.5437 8.9149 0.5413 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 -0.9162 0.4601 0.4609 0.4506 0.4577 0.4589 -0.9140 0.4610 -0.9147 0.4525 0.4605 0.4550 -0.9167 0.4600 -0.9157 0.4563 -0.9149 0.4587 1.6272 0.7730 0.8142 0.7907 0.7746 0.8159 1.6326 0.7723 1.6262 0.7858 0.8141 0.8221 1.6245 0.8153 1.6263 0.8198 1.6270 0.7739 1.6272 0.7730 0.8142 0.7907 0.7746 0.8159 1.6326 0.7723 1.6262 0.7858 0.8141 0.8221 1.6245 0.8153 1.6263 0.8198 1.6270 0.7739 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7729 0.6523 0.1573 0.1591 0.7678 0.7762 0.1606 0.6561 0.7719 0.6488 0.7710 0.6586 0.1638 0.1623 0.6563 0.1603 0.6599 0.7752 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005948693 -457.675352997701 -1.05540 -0.04241 -1.09782 0.22685 0.01694 0.24379 1.31033 0.06956 1.37989 1.78009 4.52463 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2797,-1.2111,1.0391;-2.0702,-1.4048,1.5521;-1.1764,-.2331,1.0851;-.1298,1.1815,-1.4032;-1.086,-2.3097,-1.8641;1.9109,.6379,.951;-.8997,1.4797,1.0553;-1.3553,1.9041,1.7889;1.9221,-.6706,-.1966;1.3397,-1.3029,.2379;.0571,1.5179,1.2865;1.3505,-.2614,-.8866;-1.5909,-1.5242,-1.6315;-1.532,-1.4751,-.6498;.2143,.4917,-1.9807;-.4688,-.2157,-1.9373;1.7624,1.3931,1.5656;2.1492,2.1508,1.1163; 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 295.8298662639 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 3.393e-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:-1.2797,-1.2111,1.0391;-2.0702,-1.4048,1.5521;-1.1764,-.2331,1.0851;-.1298,1.1815,-1.4032;-1.086,-2.3097,-1.8641;1.9109,.6379,.951;-.8997,1.4797,1.0553;-1.3553,1.9041,1.7889;1.9221,-.6706,-.1966;1.3397,-1.3029,.2379;.0571,1.5179,1.2865;1.3505,-.2614,-.8866;-1.5909,-1.5242,-1.6315;-1.532,-1.4751,-.6498;.2143,.4917,-1.9807;-.4688,-.2157,-1.9373;1.7624,1.3931,1.5656;2.1492,2.1508,1.1163; 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 1341 GEPOL Volume 711.1041 GEPOL Surface-area 597.2397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71438535 295.82986626 -753.54425161 -1219.85402252 466.30977091 -0.05597906 -912.58523951 454.87085416 2.00625129 30.000033169191 30.000033169191 60.000066338383 -30.068526714374 -2.676607738526 -32.745134452900 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 -530.0801 -530.0569 -530.0533 -530.0501 -530.0445 -530.0184 -30.4483 -30.1885 -30.1695 -29.7780 -29.7531 -29.5182 -16.0990 -15.9358 -15.7742 -15.7641 -15.7419 -15.6740 -13.0932 -12.6596 -12.4623 -12.2784 -12.0020 -11.6082 -10.0775 -10.0295 -9.9987 -9.9154 -9.8924 -9.8251 2.8257 4.3659 4.8554 4.9420 5.5563 5.9594 8.0595 8.1649 8.2137 9.3058 9.4719 9.7722 22.1238 22.4806 23.3413 23.7980 24.2135 24.6835 25.1493 25.4440 25.5536 26.0132 26.5416 26.9944 27.4405 27.9565 28.3782 28.7048 29.2448 29.3964 31.0789 31.4971 31.8490 32.3631 32.7134 32.8514 33.5696 34.9246 35.1553 35.9630 37.1158 38.8693 46.0216 48.0604 48.2305 48.2752 48.3181 48.4080 48.5859 48.6234 48.6678 48.7779 48.8498 48.8936 48.9126 49.2319 49.2551 49.4066 49.4761 49.7239 50.9011 52.3211 53.1697 53.9787 54.1941 54.7633 67.9632 68.4695 68.8250 68.8454 69.3220 70.2455 73.9323 74.4682 74.5110 74.8092 75.0450 75.4217 686.2554 690.5821 691.0326 695.0317 695.2439 696.1024 -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 -0.916038 0.460071 0.460831 0.450623 0.457664 0.458860 -0.913859 0.460931 -0.914553 0.452492 0.460409 0.454872 -0.916722 0.459949 -0.915582 0.456210 -0.914811 0.458653 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 8.9160 0.5399 0.5392 0.5494 0.5423 0.5411 8.9139 0.5391 8.9146 0.5475 0.5396 0.5451 8.9167 0.5401 8.9156 0.5438 8.9148 0.5413 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 -0.9160 0.4601 0.4608 0.4506 0.4577 0.4589 -0.9139 0.4609 -0.9146 0.4525 0.4604 0.4549 -0.9167 0.4599 -0.9156 0.4562 -0.9148 0.4587 1.6273 0.7731 0.8143 0.7907 0.7746 0.8159 1.6327 0.7723 1.6264 0.7858 0.8141 0.8222 1.6245 0.8153 1.6264 0.8199 1.6270 0.7740 1.6273 0.7731 0.8143 0.7907 0.7746 0.8159 1.6327 0.7723 1.6264 0.7858 0.8141 0.8222 1.6245 0.8153 1.6264 0.8199 1.6270 0.7740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7729 0.6523 0.1574 0.1592 0.7678 0.7762 0.1607 0.6562 0.7719 0.6488 0.7710 0.6587 0.1638 0.1623 0.6563 0.1603 0.6600 0.7752 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.005948693 -457.675278155635 -1.05540 -0.04251 -1.09791 0.22685 0.01692 0.24377 1.31033 0.06994 1.38027 1.78044 4.52553