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:-.5826,-.887,-1.2885;-1.1382,-.1584,-.8133;-.7424,-1.7541,-.7655;2.0094,2.5541,.2534;-1.3903,-3.6483,-.7477;.42,1.6699,1.5553;1.8711,-.3203,-1.0093;2.2935,.0022,-1.8133;-1.9812,.8334,-.0915;-1.454,1.0985,.7153;1.9477,.4176,-.3609;-2.7845,.413,.2427;-1.0696,-3.0661,-.0445;-.2374,-3.479,.216;1.9739,1.7351,.7659;2.7485,1.7718,1.344;-.4717,1.5529,1.9343;-.75,2.4302,2.2944;.4169,-.6479,-1.2361; 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 297.0588567218 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 2.532e-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 0.019 sec Total time needed 0.024 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:-.5826,-.887,-1.2885;-1.1382,-.1584,-.8133;-.7424,-1.7541,-.7655;2.0094,2.5541,.2534;-1.3903,-3.6483,-.7477;.42,1.6699,1.5553;1.8711,-.3203,-1.0093;2.2935,.0022,-1.8133;-1.9812,.8334,-.0915;-1.454,1.0985,.7153;1.9477,.4176,-.3609;-2.7845,.413,.2427;-1.0696,-3.0661,-.0445;-.2374,-3.479,.216;1.9739,1.7351,.7659;2.7485,1.7718,1.344;-.4717,1.5529,1.9343;-.75,2.4302,2.2944;.4169,-.6479,-1.2361; 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 1375 GEPOL Volume 715.5868 GEPOL Surface-area 598.8937 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16726694 297.05885672 -755.22612367 -1212.23267620 457.00655253 -0.13159685 -913.32412616 455.15685922 2.00661400 30.000036645036 30.000036645036 60.000073290072 -30.097562527651 -2.682036358868 -32.779598886519 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 -531.5103 -531.1474 -531.0630 -530.6134 -530.4446 -530.3222 -32.0019 -31.1012 -30.9294 -30.5244 -30.3040 -29.8691 -17.3529 -17.1623 -16.6215 -16.4468 -16.4067 -16.2388 -16.1178 -13.7502 -13.3082 -12.9851 -12.5427 -12.2924 -11.8498 -10.9129 -10.7334 -10.5466 -10.3960 -10.1567 2.9535 3.6261 4.2220 4.6311 5.0794 5.9803 6.0115 6.8387 8.1008 8.5278 9.3391 9.9874 10.3109 21.1501 21.5563 21.8277 22.7650 23.3352 23.5816 23.8426 24.7051 25.2813 25.6172 25.7521 26.0947 26.4265 26.9784 27.3646 28.1754 28.4840 29.0730 30.4463 30.7102 31.1325 31.4122 31.7947 32.1187 32.9543 33.3033 33.4152 33.9973 34.6553 37.6058 38.1935 46.5083 46.7332 46.9623 47.0940 47.4719 47.7704 47.8027 47.8791 47.9536 48.0975 48.2159 48.3066 48.5057 48.6054 48.6262 49.2840 49.4805 49.9081 51.3905 52.4996 52.8668 53.4638 53.9592 64.6335 64.7748 67.9314 68.7298 69.2681 71.9060 71.9574 72.8700 74.1363 74.5075 76.1919 78.0855 78.6830 686.8570 687.9438 691.4249 694.2777 695.5495 697.9267 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 -0.904320 0.507639 0.507330 0.489510 0.486000 0.475144 -0.901436 0.475572 -0.913094 0.478083 0.482010 0.471938 -0.854884 0.485957 -0.844253 0.491307 -0.908999 0.466729 0.509766 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 8.9043 0.4924 0.4927 0.5105 0.5140 0.5249 8.9014 0.5244 8.9131 0.5219 0.5180 0.5281 8.8549 0.5140 8.8443 0.5087 8.9090 0.5333 0.4902 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 -0.9043 0.5076 0.5073 0.4895 0.4860 0.4751 -0.9014 0.4756 -0.9131 0.4781 0.4820 0.4719 -0.8549 0.4860 -0.8443 0.4913 -0.9090 0.4667 0.5098 1.6798 0.7695 0.7676 0.7445 0.7481 0.7932 1.6691 0.7592 1.6506 0.7966 0.7880 0.7626 1.7259 0.7486 1.7712 0.7435 1.6418 0.7681 0.7684 1.6798 0.7695 0.7676 0.7445 0.7481 0.7932 1.6691 0.7592 1.6506 0.7966 0.7880 0.7626 1.7259 0.7486 1.7712 0.7435 1.6418 0.7681 0.7684 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5281 0.5547 0.5389 0.2406 0.2114 0.7432 0.7495 0.1270 0.6643 0.7588 0.6513 0.2277 0.6135 0.7615 0.1813 0.1346 0.7497 0.7424 0.7671 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005590511 -458.127451392294 1.56922 0.13376 1.70298 0.82376 -0.41209 0.41167 0.25300 -0.35442 -0.10142 1.75497 4.46077 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:-.5757,-.881,-1.2842;-1.1525,-.163,-.8115;-.739,-1.7622,-.7914;2.0162,2.5653,.2548;-1.3976,-3.6673,-.7381;.4138,1.6567,1.5821;1.8804,-.3284,-1.0096;2.2753,-.0001,-1.8251;-1.9773,.841,-.0976;-1.4546,1.1321,.7012;1.9579,.4136,-.369;-2.7652,.4059,.2473;-1.0658,-3.0681,-.0568;-.2346,-3.4735,.2196;1.9693,1.7423,.7556;2.7378,1.7628,1.3387;-.4858,1.5503,1.9543;-.7428,2.4238,2.276;.4194,-.6323,-1.1956; 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 296.9303667860 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 2.520e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 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:-.5757,-.881,-1.2842;-1.1525,-.163,-.8115;-.739,-1.7622,-.7914;2.0162,2.5653,.2548;-1.3976,-3.6673,-.7381;.4138,1.6567,1.5821;1.8804,-.3284,-1.0096;2.2753,-.0001,-1.8251;-1.9773,.841,-.0976;-1.4546,1.1321,.7012;1.9579,.4136,-.369;-2.7652,.4059,.2473;-1.0658,-3.0681,-.0568;-.2346,-3.4735,.2196;1.9693,1.7423,.7556;2.7378,1.7628,1.3387;-.4858,1.5503,1.9543;-.7428,2.4238,2.276;.4194,-.6323,-1.1956; 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 1378 GEPOL Volume 715.6313 GEPOL Surface-area 599.5804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16840390 296.93036679 -755.09877069 -1211.92029069 456.82152000 -0.13151665 -913.38250969 455.21410579 2.00648991 30.000027638356 30.000027638356 60.000055276713 -30.104898944153 -2.682378472819 -32.787277416973 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 -531.4831 -531.1228 -531.0442 -530.6329 -530.4750 -530.3357 -31.9842 -31.1044 -30.9155 -30.5884 -30.3500 -29.9885 -17.3237 -17.1739 -16.6228 -16.4864 -16.4326 -16.2823 -16.1542 -13.7377 -13.3423 -12.9789 -12.5355 -12.3183 -11.9060 -10.9073 -10.7400 -10.5677 -10.4073 -10.2100 2.9741 3.6358 4.2796 4.6486 5.1913 6.0125 6.0310 6.8591 8.0805 8.5196 9.2302 10.0478 10.3227 21.0832 21.5804 21.9136 22.8556 23.3791 23.5738 23.9243 24.7073 25.3158 25.5974 25.7346 26.1283 26.3997 27.1125 27.3401 28.2649 28.4557 29.1380 30.4231 30.7447 31.2194 31.4123 31.7654 32.0965 32.9088 33.1199 33.4966 34.0994 34.7438 37.6203 38.3066 46.5831 46.7243 46.9707 47.1078 47.4730 47.7926 47.8140 47.8688 47.9314 48.0079 48.1879 48.2467 48.3573 48.5637 48.6821 49.2771 49.4790 49.9503 51.3146 52.5289 52.8711 53.3805 53.9505 64.6931 64.8530 68.2175 68.8765 69.2305 72.0257 72.0418 73.0377 73.9797 74.4423 76.0373 78.2662 78.8218 686.9021 687.9360 691.3711 694.1554 695.5352 698.0202 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 -0.905870 0.507895 0.507477 0.488919 0.486115 0.473772 -0.900096 0.476052 -0.911221 0.477898 0.482017 0.472631 -0.855907 0.485999 -0.844185 0.490374 -0.907691 0.466667 0.509155 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 8.9059 0.4921 0.4925 0.5111 0.5139 0.5262 8.9001 0.5239 8.9112 0.5221 0.5180 0.5274 8.8559 0.5140 8.8442 0.5096 8.9077 0.5333 0.4908 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 -0.9059 0.5079 0.5075 0.4889 0.4861 0.4738 -0.9001 0.4761 -0.9112 0.4779 0.4820 0.4726 -0.8559 0.4860 -0.8442 0.4904 -0.9077 0.4667 0.5092 1.6769 0.7688 0.7681 0.7451 0.7482 0.7944 1.6711 0.7588 1.6540 0.7975 0.7880 0.7616 1.7243 0.7487 1.7702 0.7441 1.6452 0.7672 0.7683 1.6769 0.7688 0.7681 0.7451 0.7482 0.7944 1.6711 0.7588 1.6540 0.7975 0.7880 0.7616 1.7243 0.7487 1.7702 0.7441 1.6452 0.7672 0.7683 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5257 0.5561 0.5370 0.2425 0.2106 0.7440 0.7492 0.1250 0.6684 0.7586 0.6521 0.2297 0.6156 0.7610 0.1804 0.1341 0.7495 0.7433 0.7674 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005585498 -458.128844588799 1.55576 0.12110 1.67686 0.80255 -0.40718 0.39537 0.26569 -0.35456 -0.08887 1.72513 4.38493 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:-.5738,-.8749,-1.2744;-1.1398,-.1518,-.7918;-.751,-1.7611,-.7993;2.0233,2.5776,.26;-1.4027,-3.6917,-.7332;.4019,1.6564,1.5936;1.884,-.3327,-1.0112;2.249,.001,-1.8394;-1.9673,.8572,-.1052;-1.4457,1.1295,.6975;1.9622,.4142,-.3779;-2.7475,.4062,.2358;-1.0634,-3.0774,-.0702;-.2297,-3.4706,.2156;1.964,1.7491,.7492;2.7283,1.7516,1.3371;-.4947,1.5516,1.9735;-.744,2.4307,2.2654;.426,-.6471,-1.1746; 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 296.7908015399 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 2.486e-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: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:-.5738,-.8749,-1.2744;-1.1398,-.1518,-.7918;-.751,-1.7611,-.7993;2.0233,2.5776,.26;-1.4027,-3.6917,-.7332;.4019,1.6564,1.5936;1.884,-.3327,-1.0112;2.249,.001,-1.8394;-1.9673,.8572,-.1052;-1.4457,1.1295,.6975;1.9622,.4142,-.3779;-2.7475,.4062,.2358;-1.0634,-3.0774,-.0702;-.2297,-3.4706,.2156;1.964,1.7491,.7492;2.7283,1.7516,1.3371;-.4947,1.5516,1.9735;-.744,2.4307,2.2654;.426,-.6471,-1.1746; 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 1377 GEPOL Volume 716.1198 GEPOL Surface-area 600.6364 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16860262 296.79080154 -754.95940416 -1211.58250151 456.62309735 -0.13183226 -913.39477010 455.22616747 2.00646368 30.000019522068 30.000019522068 60.000039044137 -30.106611812840 -2.682382102878 -32.788993915717 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 -531.4715 -531.0990 -531.0159 -530.6464 -530.5030 -530.3062 -31.9758 -31.0886 -30.8968 -30.6293 -30.3681 -30.0419 -17.2946 -17.1816 -16.6109 -16.5126 -16.4343 -16.3022 -16.1301 -13.7230 -13.3502 -12.9667 -12.5453 -12.3184 -11.9522 -10.8976 -10.7392 -10.5741 -10.4347 -10.2132 2.9773 3.6408 4.2910 4.6456 5.2229 6.0264 6.0458 6.8722 8.0618 8.5059 9.1883 10.0735 10.3424 21.0540 21.6010 21.9581 22.8954 23.4132 23.5721 23.9352 24.7201 25.3282 25.6295 25.7725 26.1546 26.3903 27.1611 27.3545 28.2976 28.4200 29.1696 30.4033 30.7631 31.2761 31.4183 31.7938 32.1134 32.8560 32.9849 33.5560 34.1939 34.7579 37.6039 38.3797 46.6236 46.7330 46.9719 47.1151 47.5036 47.7967 47.8379 47.8726 47.9244 47.9479 48.1650 48.2228 48.2940 48.5616 48.6856 49.2332 49.4644 49.9739 51.2675 52.5771 52.8984 53.4297 53.9471 64.7104 64.8958 68.1783 68.8531 69.1957 72.0834 72.0902 73.1698 73.9487 74.3989 75.9168 78.3523 78.8978 686.9266 687.9417 691.3635 694.1175 695.5485 698.0981 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 -0.907214 0.507812 0.507473 0.488436 0.486053 0.472312 -0.899094 0.476386 -0.908932 0.477814 0.481715 0.473266 -0.856760 0.485770 -0.844198 0.489621 -0.905475 0.466060 0.508956 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 8.9072 0.4922 0.4925 0.5116 0.5139 0.5277 8.8991 0.5236 8.9089 0.5222 0.5183 0.5267 8.8568 0.5142 8.8442 0.5104 8.9055 0.5339 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 -0.9072 0.5078 0.5075 0.4884 0.4861 0.4723 -0.8991 0.4764 -0.9089 0.4778 0.4817 0.4733 -0.8568 0.4858 -0.8442 0.4896 -0.9055 0.4661 0.5090 1.6748 0.7682 0.7686 0.7456 0.7484 0.7955 1.6724 0.7584 1.6579 0.7980 0.7884 0.7610 1.7225 0.7490 1.7691 0.7447 1.6482 0.7675 0.7681 1.6748 0.7682 0.7686 0.7456 0.7484 0.7955 1.6724 0.7584 1.6579 0.7980 0.7884 0.7610 1.7225 0.7490 1.7691 0.7447 1.6482 0.7675 0.7681 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5221 0.5582 0.5361 0.2455 0.2090 0.7446 0.7492 0.1233 0.6719 0.7583 0.6529 0.2305 0.6170 0.7607 0.1796 0.1338 0.7494 0.7440 0.7682 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005586522 -458.129159896696 1.54598 0.10514 1.65112 0.75919 -0.40182 0.35737 0.26516 -0.35623 -0.09106 1.69181 4.30023 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:-.5709,-.8747,-1.2701;-1.143,-.1466,-.7967;-.7528,-1.7604,-.8003;2.0258,2.5857,.2658;-1.404,-3.7087,-.7301;.3946,1.6489,1.6074;1.886,-.3381,-1.012;2.2278,-.0018,-1.8496;-1.9557,.8637,-.1081;-1.441,1.1405,.6968;1.9655,.4134,-.3846;-2.7336,.4081,.2323;-1.06,-3.0866,-.0781;-.2246,-3.472,.2108;1.9599,1.752,.7456;2.7215,1.7435,1.3367;-.4994,1.5524,1.9934;-.7461,2.4457,2.2528;.4289,-.6474,-1.1615; 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 296.5812635397 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 2.484e-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: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:-.5709,-.8747,-1.2701;-1.143,-.1466,-.7967;-.7528,-1.7604,-.8003;2.0258,2.5857,.2658;-1.404,-3.7087,-.7301;.3946,1.6489,1.6074;1.886,-.3381,-1.012;2.2278,-.0018,-1.8496;-1.9557,.8637,-.1081;-1.441,1.1405,.6968;1.9655,.4134,-.3846;-2.7336,.4081,.2323;-1.06,-3.0866,-.0781;-.2246,-3.472,.2108;1.9599,1.752,.7456;2.7215,1.7435,1.3367;-.4994,1.5524,1.9934;-.7461,2.4457,2.2528;.4289,-.6474,-1.1615; 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 1378 GEPOL Volume 716.8019 GEPOL Surface-area 601.5349 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16864524 296.58126354 -754.74990878 -1211.15118482 456.40127604 -0.13188744 -913.39195759 455.22331236 2.00647008 30.000014653372 30.000014653372 60.000029306745 -30.105933218923 -2.682180920285 -32.788114139208 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 -531.4543 -531.0859 -530.9942 -530.6630 -530.5300 -530.3391 -31.9614 -31.0729 -30.8859 -30.6477 -30.3763 -30.0580 -17.2802 -17.1904 -16.5977 -16.5279 -16.4334 -16.2964 -16.0989 -13.7135 -13.3482 -12.9572 -12.5445 -12.3292 -11.9779 -10.8921 -10.7370 -10.5801 -10.4425 -10.2245 2.9712 3.6470 4.2783 4.6386 5.2038 6.0351 6.0583 6.8773 8.0244 8.4716 9.1345 10.0869 10.3454 21.0329 21.6141 21.9743 22.9191 23.4179 23.5659 23.8973 24.7132 25.3270 25.6409 25.7714 26.1683 26.3769 27.1838 27.3304 28.2941 28.3829 29.2100 30.3738 30.7440 31.3121 31.4109 31.7662 32.1022 32.8139 32.8595 33.5979 34.2461 34.7984 37.5936 38.4173 46.6467 46.7432 46.9592 47.1324 47.5215 47.7969 47.8502 47.8823 47.9109 47.9268 48.1475 48.2082 48.2599 48.5647 48.6888 49.2225 49.4558 50.0020 51.2254 52.5797 52.9192 53.4021 53.9538 64.7067 64.9296 68.0874 68.6998 69.0894 72.1067 72.1394 73.1865 73.8604 74.3113 75.7421 78.3997 78.9912 686.9183 687.9216 691.3205 694.0549 695.5149 698.1090 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 -0.908193 0.508424 0.507318 0.488048 0.485868 0.471481 -0.898225 0.476672 -0.907610 0.477366 0.481565 0.473935 -0.857476 0.485495 -0.844305 0.489062 -0.904294 0.466118 0.508751 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 8.9082 0.4916 0.4927 0.5120 0.5141 0.5285 8.8982 0.5233 8.9076 0.5226 0.5184 0.5261 8.8575 0.5145 8.8443 0.5109 8.9043 0.5339 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 -0.9082 0.5084 0.5073 0.4880 0.4859 0.4715 -0.8982 0.4767 -0.9076 0.4774 0.4816 0.4739 -0.8575 0.4855 -0.8443 0.4891 -0.9043 0.4661 0.5088 1.6733 0.7672 0.7691 0.7461 0.7487 0.7962 1.6737 0.7581 1.6600 0.7988 0.7886 0.7603 1.7209 0.7493 1.7681 0.7451 1.6501 0.7674 0.7678 1.6733 0.7672 0.7691 0.7461 0.7487 0.7962 1.6737 0.7581 1.6600 0.7988 0.7886 0.7603 1.7209 0.7493 1.7681 0.7451 1.6501 0.7674 0.7678 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5198 0.5602 0.5348 0.2467 0.2073 0.7451 0.7493 0.1218 0.6743 0.7580 0.6534 0.2317 0.6182 0.7601 0.1794 0.1336 0.7496 0.7445 0.7684 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005582462 -458.129279204941 1.51680 0.09540 1.61219 0.76968 -0.39433 0.37534 0.24182 -0.35875 -0.11693 1.65944 4.21795 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:-.5703,-.8745,-1.2687;-1.1362,-.1448,-.7879;-.7509,-1.7631,-.8053;2.0259,2.5865,.2687;-1.4036,-3.7157,-.7289;.3917,1.6512,1.6143;1.8853,-.3395,-1.0151;2.2194,-.0019,-1.8539;-1.9501,.8655,-.1096;-1.4406,1.1447,.698;1.9641,.4122,-.3877;-2.7305,.4123,.2284;-1.0593,-3.0914,-.08;-.2234,-3.4749,.2089;1.9584,1.7511,.745;2.7193,1.7398,1.3367;-.5019,1.5577,2.0002;-.7491,2.4537,2.2525;.4309,-.6509,-1.1654; 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 296.4869483789 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 2.472e-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 0.007 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: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:-.5703,-.8745,-1.2687;-1.1362,-.1448,-.7879;-.7509,-1.7631,-.8053;2.0259,2.5865,.2687;-1.4036,-3.7157,-.7289;.3917,1.6512,1.6143;1.8853,-.3395,-1.0151;2.2194,-.0019,-1.8539;-1.9501,.8655,-.1096;-1.4406,1.1447,.698;1.9641,.4122,-.3877;-2.7305,.4123,.2284;-1.0593,-3.0914,-.08;-.2234,-3.4749,.2089;1.9584,1.7511,.745;2.7193,1.7398,1.3367;-.5019,1.5577,2.0002;-.7491,2.4537,2.2525;.4309,-.6509,-1.1654; 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 1379 GEPOL Volume 716.9550 GEPOL Surface-area 601.9031 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16863013 296.48694838 -754.65557851 -1210.95940564 456.30382714 -0.13185684 -913.39460087 455.22597074 2.00646417 30.000011919617 30.000011919617 60.000023839235 -30.106243497665 -2.682156282107 -32.788399779772 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 -531.4398 -531.0772 -530.9924 -530.6672 -530.5516 -530.3314 -31.9547 -31.0684 -30.8878 -30.6575 -30.3827 -30.0631 -17.2704 -17.1966 -16.5917 -16.5311 -16.4422 -16.2988 -16.0957 -13.7131 -13.3429 -12.9566 -12.5471 -12.3267 -11.9821 -10.8905 -10.7348 -10.5839 -10.4532 -10.2246 2.9717 3.6507 4.2750 4.6428 5.2001 6.0390 6.0646 6.8825 8.0126 8.4605 9.1130 10.0896 10.3574 21.0351 21.6191 21.9809 22.9204 23.4259 23.5569 23.8884 24.7134 25.3315 25.6514 25.7819 26.1715 26.3816 27.1912 27.3273 28.2868 28.3819 29.2097 30.3639 30.7350 31.3230 31.4103 31.7559 32.0952 32.7961 32.8417 33.6038 34.2598 34.8090 37.5929 38.4122 46.6582 46.7472 46.9551 47.1353 47.5197 47.7935 47.8560 47.8868 47.9006 47.9270 48.1382 48.2079 48.2540 48.5645 48.6914 49.2193 49.4667 50.0211 51.2095 52.5818 52.9211 53.4186 53.9505 64.7072 64.9487 68.0805 68.6694 69.0664 72.1167 72.1663 73.1926 73.8284 74.3003 75.6597 78.4057 79.0423 686.9261 687.9115 691.2971 694.0514 695.4839 698.1305 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 -0.908463 0.508601 0.507151 0.487837 0.485706 0.471160 -0.897995 0.476763 -0.907190 0.477494 0.481516 0.474299 -0.857795 0.485326 -0.844273 0.488824 -0.903697 0.466037 0.508699 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 8.9085 0.4914 0.4928 0.5122 0.5143 0.5288 8.8980 0.5232 8.9072 0.5225 0.5185 0.5257 8.8578 0.5147 8.8443 0.5112 8.9037 0.5340 0.4913 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 -0.9085 0.5086 0.5072 0.4878 0.4857 0.4712 -0.8980 0.4768 -0.9072 0.4775 0.4815 0.4743 -0.8578 0.4853 -0.8443 0.4888 -0.9037 0.4660 0.5087 1.6727 0.7666 0.7695 0.7463 0.7489 0.7965 1.6741 0.7579 1.6607 0.7986 0.7887 0.7600 1.7204 0.7494 1.7678 0.7453 1.6508 0.7674 0.7678 1.6727 0.7666 0.7695 0.7463 0.7489 0.7965 1.6741 0.7579 1.6607 0.7986 0.7887 0.7600 1.7204 0.7494 1.7678 0.7453 1.6508 0.7674 0.7678 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5184 0.5613 0.5345 0.2475 0.2065 0.7453 0.7495 0.1212 0.6752 0.7579 0.6535 0.2320 0.6184 0.7598 0.1792 0.1336 0.7497 0.7447 0.7685 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005578737 -458.129311951726 1.51097 0.09128 1.60225 0.76964 -0.38966 0.37999 0.23886 -0.35842 -0.11956 1.65103 4.19659 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:-.5703,-.8763,-1.2682;-1.1365,-.1429,-.7899;-.7507,-1.7634,-.805;2.0265,2.5848,.2724;-1.4012,-3.724,-.7286;.3885,1.6603,1.6211;1.8846,-.3409,-1.0187;2.2094,-.0017,-1.8595;-1.9416,.8673,-.1102;-1.4351,1.1411,.7009;1.9631,.4109,-.3913;-2.7271,.4197,.2238;-1.0574,-3.0986,-.0812;-.2205,-3.4806,.206;1.9574,1.748,.7457;2.7177,1.7346,1.3379;-.5046,1.568,2.0066;-.7545,2.4636,2.2556;.4315,-.652,-1.1671; 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 296.3604907059 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 2.466e-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 0.018 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:-.5703,-.8763,-1.2682;-1.1365,-.1429,-.7899;-.7507,-1.7634,-.805;2.0265,2.5848,.2724;-1.4012,-3.724,-.7286;.3885,1.6603,1.6211;1.8846,-.3409,-1.0187;2.2094,-.0017,-1.8595;-1.9416,.8673,-.1102;-1.4351,1.1411,.7009;1.9631,.4109,-.3913;-2.7271,.4197,.2238;-1.0574,-3.0986,-.0812;-.2205,-3.4806,.206;1.9574,1.748,.7457;2.7177,1.7346,1.3379;-.5046,1.568,2.0066;-.7545,2.4636,2.2556;.4315,-.652,-1.1671; 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 1380 GEPOL Volume 716.9697 GEPOL Surface-area 601.9370 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16860842 296.36049071 -754.52909913 -1210.70570855 456.17660942 -0.13171894 -913.39937613 455.23076771 2.00645352 30.000011675363 30.000011675363 60.000023350725 -30.106814694729 -2.682142093851 -32.788956788580 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 -531.4352 -531.0737 -530.9790 -530.6702 -530.5652 -530.3361 -31.9489 -31.0658 -30.8830 -30.6687 -30.3890 -30.0752 -17.2645 -17.2030 -16.5862 -16.5233 -16.4517 -16.3066 -16.1062 -13.7112 -13.3401 -12.9555 -12.5479 -12.3288 -11.9864 -10.8850 -10.7353 -10.5854 -10.4615 -10.2294 2.9732 3.6552 4.2733 4.6452 5.1995 6.0422 6.0715 6.8846 8.0064 8.4527 9.0975 10.0883 10.3646 21.0396 21.6251 21.9845 22.9211 23.4137 23.5616 23.8774 24.7103 25.3347 25.6644 25.7892 26.1839 26.3907 27.1982 27.3237 28.2692 28.3759 29.2089 30.3497 30.7334 31.3239 31.4124 31.7612 32.0994 32.7773 32.8402 33.6173 34.2606 34.7827 37.5984 38.4121 46.6640 46.7515 46.9507 47.1354 47.5182 47.7913 47.8594 47.8897 47.8927 47.9350 48.1245 48.1994 48.2558 48.5531 48.6870 49.2023 49.4640 50.0345 51.2244 52.5890 52.9349 53.4122 53.9405 64.7092 64.9591 68.0730 68.6622 69.0797 72.1216 72.1885 73.1854 73.8186 74.2920 75.6053 78.3976 79.0979 686.9264 687.9044 691.2693 694.0357 695.4755 698.1238 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 -0.908885 0.509048 0.506880 0.487660 0.485361 0.471115 -0.897674 0.476884 -0.906808 0.477660 0.481458 0.474657 -0.858004 0.484987 -0.844257 0.488648 -0.903600 0.466147 0.508722 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 0.4910 0.4931 0.5123 0.5146 0.5289 8.8977 0.5231 8.9068 0.5223 0.5185 0.5253 8.8580 0.5150 8.8443 0.5114 8.9036 0.5339 0.4913 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 0.5090 0.5069 0.4877 0.4854 0.4711 -0.8977 0.4769 -0.9068 0.4777 0.4815 0.4747 -0.8580 0.4850 -0.8443 0.4886 -0.9036 0.4661 0.5087 1.6721 0.7658 0.7701 0.7464 0.7492 0.7965 1.6746 0.7577 1.6614 0.7985 0.7889 0.7596 1.7197 0.7497 1.7675 0.7454 1.6507 0.7674 0.7676 1.6721 0.7658 0.7701 0.7464 0.7492 0.7965 1.6746 0.7577 1.6614 0.7985 0.7889 0.7596 1.7197 0.7497 1.7675 0.7454 1.6507 0.7674 0.7676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5168 0.5629 0.5338 0.2482 0.2053 0.7455 0.7499 0.1207 0.6757 0.7578 0.6537 0.2325 0.6185 0.7595 0.1789 0.1336 0.7501 0.7449 0.7684 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005573182 -458.129336342450 1.49562 0.08770 1.58332 0.77302 -0.38152 0.39150 0.23304 -0.35880 -0.12576 1.63584 4.15798 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:-.5701,-.8783,-1.2671;-1.1328,-.1429,-.7844;-.7511,-1.7654,-.8072;2.0268,2.5793,.2777;-1.3981,-3.7353,-.7293;.3847,1.6689,1.6291;1.8853,-.3406,-1.0256;2.1989,.0045,-1.8687;-1.9342,.8673,-.111;-1.4336,1.1534,.6999;1.962,.4091,-.3956;-2.7229,.4246,.2233;-1.0549,-3.108,-.0829;-.2168,-3.489,.2025;1.9559,1.7411,.7482;2.7163,1.7253,1.3405;-.5099,1.5821,2.0119;-.7598,2.4781,2.2576;.4333,-.6566,-1.1686; 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 296.1602288047 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 2.458e-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: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:-.5701,-.8783,-1.2671;-1.1328,-.1429,-.7844;-.7511,-1.7654,-.8072;2.0268,2.5793,.2777;-1.3981,-3.7353,-.7293;.3847,1.6689,1.6291;1.8853,-.3406,-1.0256;2.1989,.0045,-1.8687;-1.9342,.8673,-.111;-1.4336,1.1534,.6999;1.962,.4091,-.3956;-2.7229,.4246,.2233;-1.0549,-3.108,-.0829;-.2168,-3.489,.2025;1.9559,1.7411,.7482;2.7163,1.7253,1.3405;-.5099,1.5821,2.0119;-.7598,2.4781,2.2576;.4333,-.6566,-1.1686; 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 1381 GEPOL Volume 717.1248 GEPOL Surface-area 602.2509 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16858803 296.16022880 -754.32881684 -1210.31210787 455.98329103 -0.13163582 -913.39276203 455.22417400 2.00646805 30.000008574745 30.000008574745 60.000017149490 -30.106065200121 -2.682032128005 -32.788097328126 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 -531.4308 -531.0711 -530.9665 -530.6732 -530.5775 -530.3345 -31.9415 -31.0610 -30.8695 -30.6710 -30.3879 -30.0782 -17.2550 -17.2056 -16.5793 -16.5029 -16.4541 -16.3131 -16.1137 -13.7082 -13.3338 -12.9513 -12.5457 -12.3282 -11.9856 -10.8756 -10.7336 -10.5841 -10.4671 -10.2328 2.9722 3.6552 4.2687 4.6408 5.1972 6.0424 6.0723 6.8822 7.9965 8.4457 9.0707 10.0791 10.3738 21.0425 21.6304 21.9907 22.9239 23.4146 23.5657 23.8724 24.7100 25.3311 25.6654 25.7796 26.1885 26.3973 27.1986 27.3196 28.2471 28.3741 29.2054 30.3277 30.7305 31.3222 31.4120 31.7424 32.0934 32.7534 32.8344 33.6203 34.2671 34.7846 37.5997 38.4063 46.6736 46.7569 46.9474 47.1369 47.5193 47.7950 47.8593 47.8903 47.9015 47.9504 48.1184 48.1969 48.2588 48.5471 48.6824 49.2056 49.4766 50.0454 51.2203 52.5957 52.9413 53.4259 53.9237 64.7028 64.9518 68.0591 68.6321 69.0368 72.1187 72.1819 73.1700 73.7786 74.2944 75.5465 78.3454 79.1472 686.9278 687.8902 691.2334 694.0311 695.4466 698.1257 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 -0.909055 0.509455 0.506508 0.487495 0.484989 0.470930 -0.897433 0.477066 -0.906504 0.477819 0.481368 0.475104 -0.858238 0.484567 -0.844202 0.488513 -0.903311 0.466266 0.508663 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 8.9091 0.4905 0.4935 0.5125 0.5150 0.5291 8.8974 0.5229 8.9065 0.5222 0.5186 0.5249 8.8582 0.5154 8.8442 0.5115 8.9033 0.5337 0.4913 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 -0.9091 0.5095 0.5065 0.4875 0.4850 0.4709 -0.8974 0.4771 -0.9065 0.4778 0.4814 0.4751 -0.8582 0.4846 -0.8442 0.4885 -0.9033 0.4663 0.5087 1.6719 0.7649 0.7708 0.7465 0.7495 0.7966 1.6751 0.7576 1.6617 0.7984 0.7890 0.7592 1.7190 0.7501 1.7674 0.7455 1.6510 0.7673 0.7676 1.6719 0.7649 0.7708 0.7465 0.7495 0.7966 1.6751 0.7576 1.6617 0.7984 0.7890 0.7592 1.7190 0.7501 1.7674 0.7455 1.6510 0.7673 0.7676 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5151 0.5649 0.5333 0.2490 0.2040 0.7457 0.7503 0.1203 0.6762 0.7576 0.6537 0.2330 0.6184 0.7591 0.1790 0.1337 0.7505 0.7451 0.7682 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005565293 -458.129353822006 1.48542 0.08464 1.57007 0.78319 -0.37232 0.41087 0.23433 -0.35752 -0.12319 1.62760 4.13704 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:-.5701,-.8783,-1.2671;-1.1328,-.1429,-.7844;-.7511,-1.7654,-.8072;2.0268,2.5793,.2777;-1.3981,-3.7353,-.7293;.3847,1.6689,1.6291;1.8853,-.3406,-1.0256;2.1989,.0045,-1.8687;-1.9342,.8673,-.111;-1.4336,1.1534,.6999;1.962,.4091,-.3956;-2.7229,.4246,.2233;-1.0549,-3.108,-.0829;-.2168,-3.489,.2025;1.9559,1.7411,.7482;2.7163,1.7253,1.3405;-.5099,1.5821,2.0119;-.7598,2.4781,2.2576;.4333,-.6566,-1.1686; 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 296.1602288047 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 2.458e-02 Time for diagonalization 0.006 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:-.5701,-.8783,-1.2671;-1.1328,-.1429,-.7844;-.7511,-1.7654,-.8072;2.0268,2.5793,.2777;-1.3981,-3.7353,-.7293;.3847,1.6689,1.6291;1.8853,-.3406,-1.0256;2.1989,.0045,-1.8687;-1.9342,.8673,-.111;-1.4336,1.1534,.6999;1.962,.4091,-.3956;-2.7229,.4246,.2233;-1.0549,-3.108,-.0829;-.2168,-3.489,.2025;1.9559,1.7411,.7482;2.7163,1.7253,1.3405;-.5099,1.5821,2.0119;-.7598,2.4781,2.2576;.4333,-.6566,-1.1686; 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 1381 GEPOL Volume 717.1248 GEPOL Surface-area 602.2509 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16860599 296.16022880 -754.32883480 -1210.31308907 455.98425427 -0.13163476 -913.39391778 455.22531179 2.00646558 30.000008574131 30.000008574131 60.000017148261 -30.106097741796 -2.682033185318 -32.788130927114 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 -531.4341 -531.0736 -530.9705 -530.6745 -530.5764 -530.3343 -31.9426 -31.0618 -30.8702 -30.6716 -30.3888 -30.0785 -17.2556 -17.2069 -16.5798 -16.5031 -16.4549 -16.3139 -16.1139 -13.7088 -13.3343 -12.9519 -12.5463 -12.3289 -11.9863 -10.8768 -10.7344 -10.5850 -10.4677 -10.2328 2.9719 3.6550 4.2683 4.6404 5.1970 6.0420 6.0719 6.8816 7.9963 8.4453 9.0705 10.0787 10.3730 21.0422 21.6298 21.9902 22.9236 23.4143 23.5654 23.8721 24.7095 25.3308 25.6649 25.7793 26.1882 26.3969 27.1984 27.3195 28.2466 28.3735 29.2051 30.3269 30.7298 31.3214 31.4112 31.7419 32.0930 32.7528 32.8340 33.6200 34.2665 34.7840 37.5990 38.4060 46.6727 46.7561 46.9468 47.1363 47.5188 47.7944 47.8588 47.8897 47.9009 47.9500 48.1178 48.1964 48.2585 48.5470 48.6820 49.2053 49.4759 50.0447 51.2198 52.5951 52.9406 53.4253 53.9232 64.7022 64.9515 68.0586 68.6317 69.0361 72.1182 72.1816 73.1694 73.7785 74.2939 75.5460 78.3450 79.1458 686.9262 687.8882 691.2319 694.0298 695.4467 698.1233 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 -0.909104 0.509461 0.506524 0.487494 0.484977 0.470924 -0.897433 0.477068 -0.906473 0.477818 0.481389 0.475122 -0.858293 0.484553 -0.844232 0.488523 -0.903302 0.466290 0.508693 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 8.9091 0.4905 0.4935 0.5125 0.5150 0.5291 8.8974 0.5229 8.9065 0.5222 0.5186 0.5249 8.8583 0.5154 8.8442 0.5115 8.9033 0.5337 0.4913 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 -0.9091 0.5095 0.5065 0.4875 0.4850 0.4709 -0.8974 0.4771 -0.9065 0.4778 0.4814 0.4751 -0.8583 0.4846 -0.8442 0.4885 -0.9033 0.4663 0.5087 1.6718 0.7649 0.7708 0.7465 0.7495 0.7966 1.6751 0.7576 1.6618 0.7984 0.7890 0.7592 1.7189 0.7501 1.7674 0.7455 1.6511 0.7673 0.7675 1.6718 0.7649 0.7708 0.7465 0.7495 0.7966 1.6751 0.7576 1.6618 0.7984 0.7890 0.7592 1.7189 0.7501 1.7674 0.7455 1.6511 0.7673 0.7675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5150 0.5650 0.5333 0.2491 0.2038 0.7457 0.7503 0.1203 0.6763 0.7576 0.6537 0.2330 0.6184 0.7590 0.1790 0.1337 0.7505 0.7451 0.7682 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.005565293 -458.129371784763 1.48542 0.08474 1.57016 0.78319 -0.37198 0.41121 0.23433 -0.35734 -0.12301 1.62777 4.13746