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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.7207,.0691,1.4367;-.9208,-.1551,-1.6475;-1.0826,.0262,2.3277;-.0579,1.3748,1.0674;.2877,-1.0262,1.138;1.8661,-.3841,-.0835;-2.242,-.6109,-.4932;-1.6931,-.336,.3215;-.2037,.094,-2.2699;.5855,.1976,-1.7126;-2.0059,-1.5465,-.6143;1.6556,1.1331,-.1153;.9897,-1.699,.8247;.5764,-2.1346,.0722;.4317,2.2012,.7146;-.0491,2.434,-.0851;2.1356,.416,-.58; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.1106816829 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 2.883e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.017 sec -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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.7207,.0691,1.4367;-.9208,-.1551,-1.6475;-1.0826,.0262,2.3277;-.0579,1.3748,1.0674;.2877,-1.0262,1.138;1.8661,-.3841,-.0835;-2.242,-.6109,-.4932;-1.6931,-.336,.3215;-.2037,.094,-2.2699;.5855,.1976,-1.7126;-2.0059,-1.5465,-.6143;1.6556,1.1331,-.1153;.9897,-1.699,.8247;.5764,-2.1346,.0722;.4317,2.2012,.7146;-.0491,2.434,-.0851;2.1356,.416,-.58; 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 1240 GEPOL Volume 683.1848 GEPOL Surface-area 558.3583 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22929965 295.11068168 -752.33998134 -1229.37528288 477.03530154 -0.12861345 -911.65895386 454.42965421 2.00616079 30.000053746733 30.000053746733 60.000107493467 -30.024438483323 -2.684236782287 -32.708675265610 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4356 -529.4343 -529.3566 -529.3303 -529.1466 -528.3778 -29.7083 -29.3534 -29.1882 -29.1339 -28.8485 -27.2438 -15.2952 -15.2153 -15.2067 -15.1285 -15.0649 -12.8718 -12.1116 -12.0597 -11.8267 -11.6121 -10.8236 -9.5099 -9.3820 -9.3641 -9.2922 -9.2845 -8.3901 -8.2853 3.2257 4.6935 5.5464 5.8669 6.8032 7.5429 9.0255 9.2849 9.8688 10.7983 10.9648 22.4770 23.0971 23.2975 24.1999 24.6610 24.8109 25.5116 25.9179 26.0371 26.6051 27.0523 27.3706 28.0937 28.2906 28.7702 29.1771 29.7038 31.3011 31.5167 32.3410 33.0271 33.1635 34.2738 34.4395 35.1484 35.5590 36.6078 39.5072 40.3128 47.9601 48.3847 48.7195 48.8610 49.0251 49.2681 49.4128 49.4460 49.5473 49.6409 49.8250 50.1003 50.1441 50.2974 50.4142 50.4822 50.8595 51.0041 51.2798 52.4121 53.1443 53.7606 55.4662 55.9096 56.1735 69.3305 69.5727 70.0805 70.1039 70.2805 71.9363 75.0253 75.0550 77.8370 78.1973 79.2792 687.0385 690.7134 694.8740 695.6457 696.1816 698.8488 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975242 0.425169 0.412510 0.444720 0.445079 0.433960 -0.945905 0.445694 -0.991625 0.418050 0.439159 0.433284 -0.950121 0.437625 -0.950076 0.436646 -0.958928 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9752 0.5748 0.5875 0.5553 0.5549 0.5660 8.9459 0.5543 8.9916 0.5819 0.5608 0.5667 8.9501 0.5624 8.9501 0.5634 8.9589 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 -0.9752 0.4252 0.4125 0.4447 0.4451 0.4340 -0.9459 0.4457 -0.9916 0.4181 0.4392 0.4333 -0.9501 0.4376 -0.9501 0.4366 -0.9589 1.6020 0.8527 0.8086 0.8342 0.8346 0.8424 1.5721 0.8347 1.4635 0.8576 0.7914 0.8429 1.5648 0.7943 1.5649 0.7949 1.5612 1.6020 0.8527 0.8086 0.8342 0.8346 0.8424 1.5721 0.8347 1.4635 0.8576 0.7914 0.8429 1.5648 0.7943 1.5649 0.7949 1.5612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7977 0.2496 0.2485 0.2437 0.1577 0.6979 0.5805 0.5797 0.1550 0.6886 0.5858 0.7878 0.7201 0.1353 0.1556 0.6884 0.7883 0.7890 0 2 0 3 0 4 0 7 1 6 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 9 16 11 14 11 16 12 13 14 15 -0.006203634 -457.186704507705 -1.30593 0.17076 -1.13518 -1.07490 -0.00327 -1.07817 1.12714 -0.21927 0.90788 1.80978 4.60011 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.7264,.0649,1.4373;-.9255,-.0932,-1.6706;-1.0927,.0237,2.3241;-.0708,1.3747,1.0646;.2967,-1.02,1.1457;1.8617,-.3867,-.0919;-2.2172,-.6245,-.498;-1.6869,-.3488,.327;-.191,.0995,-2.2884;.594,.1865,-1.7239;-2.0409,-1.5719,-.5718;1.6569,1.1308,-.119;.9915,-1.6999,.8294;.5717,-2.1312,.0787;.4323,2.1946,.716;-.0464,2.4391,-.0819;2.1458,.4159,-.5761; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9360703889 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 2.868e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.7264,.0649,1.4373;-.9255,-.0932,-1.6706;-1.0927,.0237,2.3241;-.0708,1.3747,1.0646;.2967,-1.02,1.1457;1.8617,-.3867,-.0919;-2.2172,-.6245,-.498;-1.6869,-.3488,.327;-.191,.0995,-2.2884;.594,.1865,-1.7239;-2.0409,-1.5719,-.5718;1.6569,1.1308,-.119;.9915,-1.6999,.8294;.5717,-2.1312,.0787;.4323,2.1946,.716;-.0464,2.4391,-.0819;2.1458,.4159,-.5761; 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 1240 GEPOL Volume 683.5381 GEPOL Surface-area 558.9957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22937587 294.93607039 -752.16544626 -1229.05885416 476.89340790 -0.12801938 -911.68664044 454.45726457 2.00609983 30.000072579520 30.000072579520 60.000145159041 -30.028207034625 -2.684347053466 -32.712554088091 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4293 -529.4053 -529.3567 -529.3294 -529.1441 -528.3807 -29.7067 -29.3551 -29.1884 -29.1443 -28.8711 -27.2652 -15.3126 -15.2098 -15.2022 -15.1273 -15.1206 -12.8621 -12.1201 -12.0584 -11.8612 -11.5626 -10.8242 -9.5034 -9.4053 -9.3616 -9.2991 -9.2651 -8.3947 -8.2910 3.2492 4.7199 5.5565 5.8509 6.7814 7.5327 9.0213 9.2899 9.8639 10.8458 10.9631 22.4679 23.1302 23.3478 24.2336 24.6598 24.7760 25.4955 25.9016 26.0895 26.5919 27.0343 27.4067 28.0439 28.2769 28.7655 29.2984 29.6891 31.2869 31.4709 32.2643 32.9905 33.1359 34.2768 34.4595 35.1092 35.5932 36.4361 39.6040 40.2515 47.9294 48.3958 48.7328 48.8496 49.0014 49.2594 49.3477 49.4268 49.5082 49.6224 49.7979 50.0753 50.2582 50.2973 50.4367 50.4813 50.8467 51.0309 51.3908 52.3898 53.1766 53.7702 55.4660 55.9448 56.1083 69.4182 69.5346 70.0151 70.1477 70.3529 72.0175 74.9810 75.1131 77.8597 78.3159 79.2115 687.0586 690.7264 694.8414 695.6495 696.0083 698.8410 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975579 0.427055 0.412944 0.444865 0.445079 0.433644 -0.948201 0.446353 -0.990624 0.417623 0.438823 0.433119 -0.950132 0.437473 -0.949689 0.436845 -0.959599 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9756 0.5729 0.5871 0.5551 0.5549 0.5664 8.9482 0.5536 8.9906 0.5824 0.5612 0.5669 8.9501 0.5625 8.9497 0.5632 8.9596 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 -0.9756 0.4271 0.4129 0.4449 0.4451 0.4336 -0.9482 0.4464 -0.9906 0.4176 0.4388 0.4331 -0.9501 0.4375 -0.9497 0.4368 -0.9596 1.6014 0.8508 0.8082 0.8338 0.8347 0.8427 1.5680 0.8335 1.4653 0.8577 0.7917 0.8433 1.5649 0.7945 1.5655 0.7945 1.5593 1.6014 0.8508 0.8082 0.8338 0.8347 0.8427 1.5680 0.8335 1.4653 0.8577 0.7917 0.8433 1.5649 0.7945 1.5655 0.7945 1.5593 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7973 0.2487 0.2484 0.2449 0.1544 0.6996 0.5813 0.5799 0.1550 0.6888 0.5836 0.7891 0.7220 0.1333 0.1556 0.6888 0.7883 0.7890 0 2 0 3 0 4 0 7 1 6 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 9 16 11 14 11 16 12 13 14 15 -0.006185530 -457.187060233667 -1.41121 0.17948 -1.23173 -1.02768 -0.00343 -1.03111 1.15726 -0.22015 0.93711 1.85971 4.72700 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.732,.065,1.4378;-.9078,-.1158,-1.6714;-1.1033,.0252,2.3215;-.0645,1.3714,1.0673;.2906,-1.0218,1.1493;1.8661,-.3886,-.0914;-2.2113,-.6291,-.4958;-1.6824,-.348,.3282;-.2041,.1414,-2.2931;.5992,.1899,-1.7489;-2.0529,-1.5753,-.5586;1.6605,1.1275,-.1203;.9911,-1.6965,.8348;.5729,-2.1322,.0861;.4329,2.1923,.7138;-.0519,2.4352,-.081;2.1494,.4129,-.5769; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8562278622 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 2.843e-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 0.012 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.732,.065,1.4378;-.9078,-.1158,-1.6714;-1.1033,.0252,2.3215;-.0645,1.3714,1.0673;.2906,-1.0218,1.1493;1.8661,-.3886,-.0914;-2.2113,-.6291,-.4958;-1.6824,-.348,.3282;-.2041,.1414,-2.2931;.5992,.1899,-1.7489;-2.0529,-1.5753,-.5586;1.6605,1.1275,-.1203;.9911,-1.6965,.8348;.5729,-2.1322,.0861;.4329,2.1923,.7138;-.0519,2.4352,-.081;2.1494,.4129,-.5769; 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 1242 GEPOL Volume 683.9345 GEPOL Surface-area 560.1394 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22930313 294.85622786 -752.08553099 -1228.90115623 476.81562524 -0.12813005 -911.70558079 454.47627766 2.00605758 30.000051520182 30.000051520182 60.000103040365 -30.030990169756 -2.684452133647 -32.715442303403 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4293 -529.3581 -529.3425 -529.3359 -529.1553 -528.3737 -29.7084 -29.3634 -29.1938 -29.1570 -28.8950 -27.2742 -15.3266 -15.2239 -15.2047 -15.1474 -15.1234 -12.8622 -12.1176 -12.0561 -11.8618 -11.5700 -10.8189 -9.5091 -9.3907 -9.3487 -9.2998 -9.2975 -8.3937 -8.2921 3.2582 4.7430 5.5560 5.8649 6.7683 7.5380 9.0405 9.2847 9.8668 10.8755 10.9803 22.4729 23.1249 23.3696 24.2130 24.6592 24.7892 25.5375 25.9126 26.1254 26.5916 27.0794 27.3629 28.0453 28.2767 28.7709 29.2813 29.7055 31.2892 31.4211 32.2407 33.0328 33.1374 34.2459 34.4569 35.1216 35.6127 36.3995 39.6167 40.2716 47.9379 48.4087 48.7439 48.8408 48.9930 49.2565 49.3699 49.4284 49.4970 49.6008 49.8078 50.1056 50.2727 50.2924 50.4401 50.4628 50.8503 51.0223 51.3334 52.3700 53.2027 53.7496 55.4226 55.9698 56.1551 69.4466 69.7202 70.0306 70.1517 70.3235 72.0511 74.9832 75.1740 77.9071 78.4446 79.2654 687.0723 690.7644 694.8258 695.5953 696.0611 698.8569 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975718 0.427054 0.413146 0.444951 0.445105 0.433602 -0.949234 0.446437 -0.989074 0.417800 0.438641 0.432939 -0.950052 0.437598 -0.949856 0.436565 -0.959905 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9757 0.5729 0.5869 0.5550 0.5549 0.5664 8.9492 0.5536 8.9891 0.5822 0.5614 0.5671 8.9501 0.5624 8.9499 0.5634 8.9599 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 -0.9757 0.4271 0.4131 0.4450 0.4451 0.4336 -0.9492 0.4464 -0.9891 0.4178 0.4386 0.4329 -0.9501 0.4376 -0.9499 0.4366 -0.9599 1.6012 0.8515 0.8081 0.8339 0.8346 0.8427 1.5659 0.8333 1.4672 0.8567 0.7915 0.8434 1.5650 0.7941 1.5651 0.7951 1.5584 1.6012 0.8515 0.8081 0.8339 0.8346 0.8427 1.5659 0.8333 1.4672 0.8567 0.7915 0.8434 1.5650 0.7941 1.5651 0.7951 1.5584 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7971 0.2481 0.2479 0.2459 0.1541 0.7005 0.5818 0.5804 0.1546 0.6894 0.5822 0.7893 0.7239 0.1312 0.1549 0.6896 0.7884 0.7889 0 2 0 3 0 4 0 7 1 6 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 9 16 11 14 11 16 12 13 14 15 -0.006175526 -457.187191654986 -1.38997 0.18469 -1.20528 -1.11199 -0.00423 -1.11622 1.15651 -0.22152 0.93499 1.89020 4.80451 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.7323,.0641,1.4393;-.9065,-.116,-1.6748;-1.1091,.0254,2.3213;-.0657,1.3708,1.0655;.2904,-1.0232,1.1533;1.8686,-.3905,-.0888;-2.2073,-.6318,-.495;-1.6755,-.3497,.3279;-.2036,.1454,-2.2976;.5951,.2119,-1.7529;-2.0614,-1.5805,-.5534;1.6622,1.1247,-.1253;.9914,-1.6966,.8382;.5716,-2.1337,.091;.4334,2.1901,.712;-.0518,2.4344,-.0819;2.1531,.4084,-.5774; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.7560717871 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 2.830e-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 -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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.7323,.0641,1.4393;-.9065,-.116,-1.6748;-1.1091,.0254,2.3213;-.0657,1.3708,1.0655;.2904,-1.0232,1.1533;1.8686,-.3905,-.0888;-2.2073,-.6318,-.495;-1.6755,-.3497,.3279;-.2036,.1454,-2.2976;.5951,.2119,-1.7529;-2.0614,-1.5805,-.5534;1.6622,1.1247,-.1253;.9914,-1.6966,.8382;.5716,-2.1337,.091;.4334,2.1901,.712;-.0518,2.4344,-.0819;2.1531,.4084,-.5774; 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 1243 GEPOL Volume 684.0267 GEPOL Surface-area 560.3967 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22924888 294.75607179 -751.98532066 -1228.70247334 476.71715267 -0.12808458 -911.70236661 454.47311773 2.00606445 30.000047173387 30.000047173387 60.000094346774 -30.030832268267 -2.684387985467 -32.715220253735 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4234 -529.3570 -529.3330 -529.3293 -529.1537 -528.3741 -29.7053 -29.3532 -29.1954 -29.1597 -28.8966 -27.2721 -15.3308 -15.2252 -15.2028 -15.1538 -15.1199 -12.8573 -12.1155 -12.0557 -11.8601 -11.5599 -10.8163 -9.5045 -9.3915 -9.3446 -9.3051 -9.2939 -8.3929 -8.2928 3.2602 4.7406 5.5526 5.8625 6.7633 7.5317 9.0349 9.2830 9.8652 10.8857 10.9908 22.4714 23.1406 23.3746 24.2228 24.6554 24.7984 25.5231 25.9241 26.1399 26.5905 27.0766 27.3651 28.0414 28.2770 28.7654 29.2728 29.7103 31.2658 31.3931 32.2299 33.0235 33.1247 34.2364 34.4516 35.1150 35.6154 36.3736 39.6308 40.2562 47.9321 48.4177 48.7525 48.8330 48.9951 49.2574 49.3578 49.4329 49.5009 49.5945 49.8150 50.1068 50.2811 50.3063 50.4413 50.4801 50.8556 51.0269 51.3556 52.3702 53.2126 53.7506 55.4431 55.9452 56.1712 69.4404 69.7294 70.0184 70.1497 70.3571 72.0244 75.0463 75.0953 77.9173 78.4900 79.2902 687.0767 690.7826 694.8230 695.5895 696.0512 698.8658 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975633 0.427137 0.413164 0.444932 0.445176 0.433356 -0.949717 0.446598 -0.988703 0.417721 0.438483 0.432941 -0.949956 0.437521 -0.949724 0.436590 -0.959886 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9756 0.5729 0.5868 0.5551 0.5548 0.5666 8.9497 0.5534 8.9887 0.5823 0.5615 0.5671 8.9500 0.5625 8.9497 0.5634 8.9599 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 -0.9756 0.4271 0.4132 0.4449 0.4452 0.4334 -0.9497 0.4466 -0.9887 0.4177 0.4385 0.4329 -0.9500 0.4375 -0.9497 0.4366 -0.9599 1.6011 0.8513 0.8081 0.8340 0.8346 0.8431 1.5649 0.8329 1.4675 0.8568 0.7917 0.8432 1.5651 0.7942 1.5651 0.7950 1.5581 1.6011 0.8513 0.8081 0.8340 0.8346 0.8431 1.5649 0.8329 1.4675 0.8568 0.7917 0.8432 1.5651 0.7942 1.5651 0.7950 1.5581 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7971 0.2477 0.2477 0.2465 0.1540 0.7004 0.5824 0.5806 0.1546 0.6899 0.5809 0.7895 0.7248 0.1305 0.1543 0.6900 0.7885 0.7889 0 2 0 3 0 4 0 7 1 6 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 9 16 11 14 11 16 12 13 14 15 -0.006169456 -457.187229044074 -1.41055 0.18730 -1.22325 -1.09672 -0.00395 -1.10068 1.15871 -0.22056 0.93815 1.89419 4.81466 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.733,.0635,1.4399;-.9115,-.1066,-1.6794;-1.1146,.0261,2.3204;-.0662,1.3707,1.063;.2932,-1.0222,1.1588;1.8694,-.3936,-.0918;-2.2032,-.6363,-.4945;-1.6702,-.3545,.3292;-.2067,.1633,-2.2989;.5935,.2116,-1.7538;-2.0639,-1.5859,-.5529;1.666,1.1215,-.1242;.9926,-1.6968,.8431;.5701,-2.1342,.0975;.4323,2.1892,.7087;-.0521,2.4314,-.0862;2.1569,.4061,-.5774; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.6498472605 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 2.823e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.733,.0635,1.4399;-.9115,-.1066,-1.6794;-1.1146,.0261,2.3204;-.0662,1.3707,1.063;.2932,-1.0222,1.1588;1.8694,-.3936,-.0918;-2.2032,-.6363,-.4945;-1.6702,-.3545,.3292;-.2067,.1633,-2.2989;.5935,.2116,-1.7538;-2.0639,-1.5859,-.5529;1.666,1.1215,-.1242;.9926,-1.6968,.8431;.5701,-2.1342,.0975;.4323,2.1892,.7087;-.0521,2.4314,-.0862;2.1569,.4061,-.5774; 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 1242 GEPOL Volume 684.3446 GEPOL Surface-area 560.7605 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22919816 294.64984726 -751.87904542 -1228.49507515 476.61602973 -0.12809044 -911.69630442 454.46710627 2.00607765 30.000047513158 30.000047513158 60.000095026317 -30.030053171423 -2.684265382857 -32.714318554280 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4275 -529.3582 -529.3346 -529.3231 -529.1574 -528.3780 -29.7030 -29.3427 -29.1964 -29.1584 -28.8927 -27.2716 -15.3326 -15.2251 -15.2016 -15.1477 -15.1134 -12.8547 -12.1153 -12.0575 -11.8606 -11.5511 -10.8152 -9.5084 -9.3917 -9.3401 -9.3039 -9.2939 -8.3940 -8.2942 3.2570 4.7431 5.5465 5.8529 6.7512 7.5192 9.0282 9.2689 9.8481 10.8842 10.9966 22.4660 23.1440 23.3929 24.2213 24.6519 24.7935 25.5156 25.9275 26.1434 26.5902 27.0742 27.3542 28.0376 28.2741 28.7604 29.2747 29.7050 31.2430 31.3614 32.2275 33.0258 33.1056 34.2369 34.4539 35.1114 35.6207 36.3437 39.6416 40.2132 47.9197 48.4212 48.7586 48.8222 48.9976 49.2586 49.3541 49.4324 49.4978 49.5981 49.8181 50.0982 50.2787 50.3187 50.4451 50.5057 50.8565 51.0303 51.3666 52.3599 53.2118 53.7533 55.4109 55.9677 56.1501 69.4257 69.6738 69.9817 70.1508 70.3692 71.9997 74.9609 75.0755 77.9205 78.5114 79.2980 687.0705 690.7755 694.8099 695.5588 696.0205 698.8645 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975564 0.427121 0.413192 0.444967 0.445224 0.433377 -0.950344 0.446698 -0.988170 0.417675 0.438390 0.432801 -0.949861 0.437518 -0.949718 0.436473 -0.959781 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9756 0.5729 0.5868 0.5550 0.5548 0.5666 8.9503 0.5533 8.9882 0.5823 0.5616 0.5672 8.9499 0.5625 8.9497 0.5635 8.9598 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 -0.9756 0.4271 0.4132 0.4450 0.4452 0.4334 -0.9503 0.4467 -0.9882 0.4177 0.4384 0.4328 -0.9499 0.4375 -0.9497 0.4365 -0.9598 1.6011 0.8512 0.8082 0.8341 0.8346 0.8430 1.5639 0.8326 1.4683 0.8566 0.7917 0.8433 1.5652 0.7942 1.5650 0.7953 1.5578 1.6011 0.8512 0.8082 0.8341 0.8346 0.8430 1.5639 0.8326 1.4683 0.8566 0.7917 0.8433 1.5652 0.7942 1.5650 0.7953 1.5578 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7971 0.2472 0.2474 0.2474 0.1540 0.7003 0.5830 0.5810 0.1543 0.6901 0.5794 0.7896 0.7254 0.1296 0.1537 0.6906 0.7886 0.7889 0 2 0 3 0 4 0 7 1 6 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 9 16 11 14 11 16 12 13 14 15 -0.006164980 -457.187247331684 -1.42067 0.19154 -1.22913 -1.11951 -0.00401 -1.12353 1.15574 -0.22067 0.93507 1.90982 4.85439 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.733,.0635,1.4399;-.9115,-.1066,-1.6794;-1.1146,.0261,2.3204;-.0662,1.3707,1.063;.2932,-1.0222,1.1588;1.8694,-.3936,-.0918;-2.2032,-.6363,-.4945;-1.6702,-.3545,.3292;-.2067,.1633,-2.2989;.5935,.2116,-1.7538;-2.0639,-1.5859,-.5529;1.666,1.1215,-.1242;.9926,-1.6968,.8431;.5701,-2.1342,.0975;.4323,2.1892,.7087;-.0521,2.4314,-.0862;2.1569,.4061,-.5774; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.6498472605 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 2.823e-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 -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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.733,.0635,1.4399;-.9115,-.1066,-1.6794;-1.1146,.0261,2.3204;-.0662,1.3707,1.063;.2932,-1.0222,1.1588;1.8694,-.3936,-.0918;-2.2032,-.6363,-.4945;-1.6702,-.3545,.3292;-.2067,.1633,-2.2989;.5935,.2116,-1.7538;-2.0639,-1.5859,-.5529;1.666,1.1215,-.1242;.9926,-1.6968,.8431;.5701,-2.1342,.0975;.4323,2.1892,.7087;-.0521,2.4314,-.0862;2.1569,.4061,-.5774; 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 1242 GEPOL Volume 684.3446 GEPOL Surface-area 560.7605 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22921477 294.64984726 -751.87906203 -1228.49599257 476.61693054 -0.12808987 -911.69737051 454.46815574 2.00607536 30.000047509574 30.000047509574 60.000095019148 -30.030082920278 -2.684266372956 -32.714349293235 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4278 -529.3587 -529.3319 -529.3240 -529.1664 -528.3786 -29.7033 -29.3435 -29.1966 -29.1591 -28.8942 -27.2720 -15.3327 -15.2248 -15.2017 -15.1493 -15.1145 -12.8547 -12.1152 -12.0574 -11.8617 -11.5525 -10.8150 -9.5089 -9.3926 -9.3410 -9.3048 -9.2949 -8.3943 -8.2944 3.2567 4.7431 5.5461 5.8529 6.7505 7.5190 9.0275 9.2690 9.8474 10.8840 10.9966 22.4660 23.1439 23.3930 24.2200 24.6520 24.7933 25.5152 25.9274 26.1422 26.5902 27.0731 27.3522 28.0363 28.2740 28.7602 29.2743 29.7047 31.2421 31.3610 32.2274 33.0256 33.1054 34.2368 34.4541 35.1113 35.6204 36.3435 39.6416 40.2119 47.9198 48.4205 48.7584 48.8214 48.9975 49.2580 49.3544 49.4326 49.4972 49.5957 49.8177 50.0982 50.2789 50.3185 50.4427 50.5058 50.8563 51.0301 51.3663 52.3598 53.2113 53.7533 55.4093 55.9678 56.1498 69.4257 69.6723 69.9815 70.1510 70.3688 71.9993 74.9585 75.0750 77.9207 78.5114 79.2982 687.0707 690.7717 694.8107 695.5566 696.0183 698.8643 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975579 0.427149 0.413187 0.444965 0.445233 0.433373 -0.950378 0.446697 -0.988245 0.417722 0.438399 0.432792 -0.949855 0.437517 -0.949665 0.436453 -0.959764 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9756 0.5729 0.5868 0.5550 0.5548 0.5666 8.9504 0.5533 8.9882 0.5823 0.5616 0.5672 8.9499 0.5625 8.9497 0.5635 8.9598 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 -0.9756 0.4271 0.4132 0.4450 0.4452 0.4334 -0.9504 0.4467 -0.9882 0.4177 0.4384 0.4328 -0.9499 0.4375 -0.9497 0.4365 -0.9598 1.6010 0.8511 0.8082 0.8341 0.8345 0.8430 1.5639 0.8326 1.4682 0.8565 0.7917 0.8433 1.5652 0.7941 1.5651 0.7953 1.5578 1.6010 0.8511 0.8082 0.8341 0.8345 0.8430 1.5639 0.8326 1.4682 0.8565 0.7917 0.8433 1.5652 0.7941 1.5651 0.7953 1.5578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7971 0.2471 0.2473 0.2475 0.1540 0.7003 0.5831 0.5810 0.1543 0.6901 0.5794 0.7896 0.7254 0.1295 0.1537 0.6907 0.7886 0.7889 0 2 0 3 0 4 0 7 1 6 1 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 9 16 11 14 11 16 12 13 14 15 -0.006164980 -457.187263942616 -1.42067 0.19188 -1.22880 -1.11951 -0.00392 -1.12343 1.15574 -0.22068 0.93506 1.90955 4.85369