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:-.5538,.9494,-1.0904;-.7965,1.8907,-.8007;.4397,.7927,-.876;2.1371,-1.2319,2.0664;.3985,-2.3483,1.0356;-.3015,3.8459,-.591;1.9024,.6001,-.5774;2.3299,.2868,-1.3821;-1.9865,-.6802,.1544;-1.4416,-1.4596,.4453;1.9749,-.1471,.0552;-2.6295,-1.0361,-.4688;-.4962,-2.7305,.939;-.7724,-2.9306,1.839;1.9853,-1.5164,1.1576;2.7174,-2.1113,.9594;-1.1099,3.3679,-.3805;-1.7634,3.7166,-.9969;-1.1407,.2647,-.5681; 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 292.6308895541 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 2.476e-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:-.5538,.9494,-1.0904;-.7965,1.8907,-.8007;.4397,.7927,-.876;2.1371,-1.2319,2.0664;.3985,-2.3483,1.0356;-.3015,3.8459,-.591;1.9024,.6001,-.5774;2.3299,.2868,-1.3821;-1.9865,-.6802,.1544;-1.4416,-1.4596,.4453;1.9749,-.1471,.0552;-2.6295,-1.0361,-.4688;-.4962,-2.7305,.939;-.7724,-2.9306,1.839;1.9853,-1.5164,1.1576;2.7174,-2.1113,.9594;-1.1099,3.3679,-.3805;-1.7634,3.7166,-.9969;-1.1407,.2647,-.5681; 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 1392 GEPOL Volume 716.0134 GEPOL Surface-area 600.7714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16840858 292.63088955 -750.79929814 -1203.32340813 452.52410999 -0.13046232 -913.39384115 455.22543257 2.00646488 30.000006174508 30.000006174508 60.000012349015 -30.106649157312 -2.681838501708 -32.788487659019 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 -531.4857 -531.0767 -530.9567 -530.6513 -530.5535 -530.3294 -31.9799 -31.0630 -30.8768 -30.6536 -30.3864 -30.0680 -17.3207 -17.2411 -16.5882 -16.4979 -16.4027 -16.2985 -16.1221 -13.7697 -13.3773 -12.9663 -12.4598 -12.3469 -11.8400 -10.9659 -10.7549 -10.5605 -10.4736 -10.2226 2.9916 3.6712 4.2457 4.6291 5.2195 6.0442 6.0815 6.7938 7.9784 8.4473 9.1720 9.9822 10.3962 21.0281 21.5855 22.0850 23.1474 23.4511 23.6003 23.7375 24.6588 25.4360 25.5239 25.7308 26.0612 26.5955 27.0721 27.6003 27.9418 28.3842 29.3899 30.3234 30.6526 31.3760 31.4220 32.0823 32.1520 32.6001 32.7506 33.5348 34.2791 34.9138 37.5468 38.2595 46.6433 46.7174 46.9063 47.1913 47.5214 47.7076 47.8497 47.8716 47.9168 47.9455 48.1441 48.2063 48.2524 48.5474 48.6003 49.1614 49.5354 50.1328 51.2276 52.5238 52.9980 53.5184 53.9679 64.6921 64.8147 67.9990 68.5299 69.0414 72.1178 72.2594 73.1022 73.8900 74.3640 75.6278 78.1924 78.9145 686.9123 687.9033 691.1471 694.0378 695.4554 697.9923 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 -0.907708 0.507112 0.508601 0.488153 0.470824 0.483840 -0.897896 0.476258 -0.908428 0.478521 0.481029 0.474965 -0.903801 0.465990 -0.844251 0.488315 -0.857693 0.484512 0.511659 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 8.9077 0.4929 0.4914 0.5118 0.5292 0.5162 8.8979 0.5237 8.9084 0.5215 0.5190 0.5250 8.9038 0.5340 8.8443 0.5117 8.8577 0.5155 0.4883 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 -0.9077 0.5071 0.5086 0.4882 0.4708 0.4838 -0.8979 0.4763 -0.9084 0.4785 0.4810 0.4750 -0.9038 0.4660 -0.8443 0.4883 -0.8577 0.4845 0.5117 1.6736 0.7704 0.7685 0.7458 0.7973 0.7504 1.6742 0.7581 1.6592 0.7979 0.7892 0.7592 1.6507 0.7673 1.7680 0.7457 1.7201 0.7500 0.7633 1.6736 0.7704 0.7685 0.7458 0.7973 0.7504 1.6742 0.7581 1.6592 0.7979 0.7892 0.7592 1.6507 0.7673 1.7680 0.7457 1.7201 0.7500 0.7633 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5656 0.5366 0.5140 0.2042 0.2306 0.7452 0.6752 0.1219 0.7510 0.7585 0.6550 0.6179 0.7591 0.2478 0.1793 0.1329 0.7683 0.7451 0.7508 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005465918 -458.129120710456 1.41199 0.07407 1.48606 -0.36843 0.51446 0.14603 0.22940 -0.24894 -0.01954 1.49334 3.79578 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:-.553,.9469,-1.0918;-.7909,1.8896,-.8032;.4418,.7883,-.8822;2.1394,-1.2306,2.0663;.3974,-2.3468,1.0357;-.307,3.8641,-.5818;1.8999,.5963,-.5781;2.3297,.2844,-1.3823;-1.9871,-.6791,.1522;-1.443,-1.4571,.4489;1.973,-.1505,.055;-2.6257,-1.038,-.474;-.4977,-2.728,.939;-.7727,-2.9323,1.8386;1.9858,-1.516,1.1583;2.7177,-2.1107,.9588;-1.1075,3.3632,-.3851;-1.7654,3.7119,-.9977;-1.1391,.2662,-.5625; 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 292.7362837248 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 2.467e-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 0.023 sec Total time needed 0.028 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:-.553,.9469,-1.0918;-.7909,1.8896,-.8032;.4418,.7883,-.8822;2.1394,-1.2306,2.0663;.3974,-2.3468,1.0357;-.307,3.8641,-.5818;1.8999,.5963,-.5781;2.3297,.2844,-1.3823;-1.9871,-.6791,.1522;-1.443,-1.4571,.4489;1.973,-.1505,.055;-2.6257,-1.038,-.474;-.4977,-2.728,.939;-.7727,-2.9323,1.8386;1.9858,-1.516,1.1583;2.7177,-2.1107,.9588;-1.1075,3.3632,-.3851;-1.7654,3.7119,-.9977;-1.1391,.2662,-.5625; 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 1389 GEPOL Volume 715.8915 GEPOL Surface-area 600.6116 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16854258 292.73628372 -750.90482630 -1203.55840556 452.65357926 -0.13014955 -913.39335462 455.22481205 2.00646654 30.000006855004 30.000006855004 60.000013710007 -30.106337437357 -2.681919478036 -32.788256915392 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 -531.4676 -531.0780 -530.9696 -530.6536 -530.5545 -530.3324 -31.9679 -31.0650 -30.8645 -30.6555 -30.3846 -30.0681 -17.3127 -17.2365 -16.5908 -16.4810 -16.4086 -16.2981 -16.1242 -13.7820 -13.3790 -12.9645 -12.4576 -12.3373 -11.8327 -10.9642 -10.7570 -10.5599 -10.4707 -10.2246 2.9930 3.6643 4.2450 4.6279 5.2176 6.0438 6.0663 6.8033 7.9833 8.4572 9.1771 10.0152 10.4159 21.0346 21.5576 22.0783 23.1445 23.4486 23.5819 23.7288 24.6488 25.4359 25.5129 25.7218 26.0511 26.5997 27.0677 27.6012 27.9474 28.3870 29.3743 30.3171 30.6567 31.3779 31.4260 32.0714 32.1403 32.6083 32.7465 33.5323 34.2976 34.9272 37.5559 38.2411 46.6555 46.7274 46.9119 47.1979 47.5297 47.7029 47.8451 47.8716 47.9260 47.9538 48.1441 48.2085 48.2461 48.5462 48.6006 49.1728 49.5527 50.1390 51.2197 52.5284 52.9997 53.5283 53.9698 64.6942 64.8097 68.0116 68.5403 69.0130 72.1193 72.1860 73.1676 73.9001 74.3949 75.6602 78.2993 78.9715 686.9189 687.8951 691.1554 694.0566 695.4673 698.0296 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 -0.908517 0.507242 0.508577 0.488222 0.470879 0.484130 -0.898006 0.476393 -0.908454 0.478669 0.481247 0.475022 -0.903753 0.466088 -0.844240 0.488374 -0.858107 0.484617 0.511616 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 0.4928 0.4914 0.5118 0.5291 0.5159 8.8980 0.5236 8.9085 0.5213 0.5188 0.5250 8.9038 0.5339 8.8442 0.5116 8.8581 0.5154 0.4884 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 0.5072 0.5086 0.4882 0.4709 0.4841 -0.8980 0.4764 -0.9085 0.4787 0.4812 0.4750 -0.9038 0.4661 -0.8442 0.4884 -0.8581 0.4846 0.5116 1.6726 0.7701 0.7684 0.7457 0.7972 0.7502 1.6742 0.7580 1.6589 0.7978 0.7891 0.7592 1.6508 0.7672 1.7681 0.7456 1.7194 0.7499 0.7630 1.6726 0.7701 0.7684 0.7457 0.7972 0.7502 1.6742 0.7580 1.6589 0.7978 0.7891 0.7592 1.6508 0.7672 1.7681 0.7456 1.7194 0.7499 0.7630 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5656 0.5359 0.5137 0.2038 0.2313 0.7451 0.6753 0.1217 0.7508 0.7584 0.6544 0.6176 0.7591 0.2478 0.1794 0.1334 0.7683 0.7450 0.7507 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005466694 -458.129250873624 1.41664 0.07792 1.49456 -0.35085 0.51172 0.16087 0.24598 -0.24535 0.00063 1.50319 3.82081 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:-.5475,.9454,-1.0956;-.7852,1.8885,-.8079;.4472,.7865,-.8793;2.1428,-1.2281,2.0661;.3955,-2.3443,1.0368;-.3178,3.8844,-.5699;1.8995,.5888,-.5806;2.3291,.2769,-1.3848;-1.9853,-.6745,.1483;-1.442,-1.4519,.4486;1.9723,-.1574,.0538;-2.621,-1.0363,-.4795;-.5003,-2.7234,.9395;-.7742,-2.9338,1.838;1.9867,-1.5157,1.1592;2.7186,-2.1101,.9585;-1.1076,3.3569,-.3902;-1.7696,3.7037,-.9998;-1.1371,.2635,-.5698; 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 292.8914879659 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 2.457e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5475,.9454,-1.0956;-.7852,1.8885,-.8079;.4472,.7865,-.8793;2.1428,-1.2281,2.0661;.3955,-2.3443,1.0368;-.3178,3.8844,-.5699;1.8995,.5888,-.5806;2.3291,.2769,-1.3848;-1.9853,-.6745,.1483;-1.442,-1.4519,.4486;1.9723,-.1574,.0538;-2.621,-1.0363,-.4795;-.5003,-2.7234,.9395;-.7742,-2.9338,1.838;1.9867,-1.5157,1.1592;2.7186,-2.1101,.9585;-1.1076,3.3569,-.3902;-1.7696,3.7037,-.9998;-1.1371,.2635,-.5698; 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 1385 GEPOL Volume 715.6674 GEPOL Surface-area 600.1178 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16858318 292.89148797 -751.06007115 -1203.89381605 452.83374490 -0.12983297 -913.39151126 455.22292808 2.00647080 30.000008196169 30.000008196169 60.000016392338 -30.106144385616 -2.682057757018 -32.788202142634 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 -531.4422 -531.0808 -530.9753 -530.6544 -530.5605 -530.3352 -31.9463 -31.0685 -30.8530 -30.6603 -30.3814 -30.0703 -17.2982 -17.2264 -16.5946 -16.4619 -16.4187 -16.2987 -16.1268 -13.7966 -13.3824 -12.9633 -12.4545 -12.3253 -11.8202 -10.9620 -10.7606 -10.5578 -10.4712 -10.2268 2.9949 3.6583 4.2447 4.6281 5.2153 6.0420 6.0533 6.8169 7.9875 8.4724 9.1819 10.0600 10.4385 21.0265 21.5413 22.0691 23.1384 23.4308 23.5705 23.7223 24.6393 25.4387 25.5046 25.7197 26.0377 26.6046 27.0557 27.5984 27.9540 28.3845 29.3733 30.3041 30.6687 31.3766 31.4364 32.0673 32.1391 32.6197 32.7486 33.5378 34.3156 34.9226 37.5395 38.2413 46.6752 46.7466 46.9230 47.2061 47.5364 47.7088 47.8448 47.8677 47.9205 47.9628 48.1391 48.2052 48.2454 48.5432 48.6027 49.1818 49.5788 50.1462 51.2151 52.5440 53.0026 53.5229 53.9686 64.6962 64.8110 68.0183 68.5501 69.0094 72.1144 72.1230 73.2600 73.9094 74.4401 75.6837 78.4193 79.0674 686.9287 687.8973 691.1679 694.0772 695.4963 698.0834 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 -0.909987 0.507311 0.508663 0.488352 0.470970 0.484351 -0.898220 0.476589 -0.908291 0.478862 0.481679 0.475113 -0.903633 0.466226 -0.844225 0.488484 -0.858300 0.484657 0.511397 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 8.9100 0.4927 0.4913 0.5116 0.5290 0.5156 8.8982 0.5234 8.9083 0.5211 0.5183 0.5249 8.9036 0.5338 8.8442 0.5115 8.8583 0.5153 0.4886 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 -0.9100 0.5073 0.5087 0.4884 0.4710 0.4844 -0.8982 0.4766 -0.9083 0.4789 0.4817 0.4751 -0.9036 0.4662 -0.8442 0.4885 -0.8583 0.4847 0.5114 1.6705 0.7698 0.7678 0.7456 0.7970 0.7502 1.6739 0.7579 1.6594 0.7976 0.7887 0.7591 1.6511 0.7671 1.7683 0.7455 1.7188 0.7497 0.7630 1.6705 0.7698 0.7678 0.7456 0.7970 0.7502 1.6739 0.7579 1.6594 0.7976 0.7887 0.7591 1.6511 0.7671 1.7683 0.7455 1.7188 0.7497 0.7630 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5655 0.5344 0.5130 0.2035 0.2322 0.7450 0.6755 0.1213 0.7507 0.7582 0.6531 0.6172 0.7590 0.2485 0.1796 0.1342 0.7681 0.7449 0.7505 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005468663 -458.129282601781 1.41019 0.08228 1.49247 -0.33766 0.50590 0.16824 0.26374 -0.23922 0.02452 1.50212 3.81809 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:-.5455,.9462,-1.0969;-.7791,1.8905,-.8081;.4504,.7835,-.8846;2.1452,-1.2269,2.0658;.3945,-2.3428,1.0383;-.3244,3.8892,-.5674;1.8987,.5846,-.5816;2.3297,.2723,-1.3849;-1.9844,-.6728,.1455;-1.441,-1.4502,.4464;1.9712,-.1608,.0543;-2.618,-1.0351,-.4841;-.5015,-2.7209,.9401;-.7758,-2.9332,1.838;1.9875,-1.5158,1.1596;2.7192,-2.1101,.9583;-1.1092,3.3558,-.3901;-1.7731,3.6985,-.9999;-1.1358,.2658,-.5685; 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 292.9560203096 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 2.454e-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:-.5455,.9462,-1.0969;-.7791,1.8905,-.8081;.4504,.7835,-.8846;2.1452,-1.2269,2.0658;.3945,-2.3428,1.0383;-.3244,3.8892,-.5674;1.8987,.5846,-.5816;2.3297,.2723,-1.3849;-1.9844,-.6728,.1455;-1.441,-1.4502,.4464;1.9712,-.1608,.0543;-2.618,-1.0351,-.4841;-.5015,-2.7209,.9401;-.7758,-2.9332,1.838;1.9875,-1.5158,1.1596;2.7192,-2.1101,.9583;-1.1092,3.3558,-.3901;-1.7731,3.6985,-.9999;-1.1358,.2658,-.5685; 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 1385 GEPOL Volume 715.5940 GEPOL Surface-area 599.9983 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16856912 292.95602031 -751.12458943 -1204.02546464 452.90087521 -0.12975451 -913.39239312 455.22382400 2.00646879 30.000008665842 30.000008665842 60.000017331685 -30.106384140977 -2.682141776136 -32.788525917112 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 -531.3921 -531.0855 -530.9793 -530.6649 -530.5654 -530.3411 -31.9233 -31.0717 -30.8627 -30.6641 -30.3804 -30.0726 -17.2809 -17.2105 -16.5971 -16.4729 -16.4245 -16.3000 -16.1300 -13.8004 -13.3851 -12.9654 -12.4536 -12.3198 -11.8105 -10.9634 -10.7639 -10.5581 -10.4711 -10.2292 2.9959 3.6626 4.2452 4.6289 5.2143 6.0417 6.0579 6.8228 7.9884 8.4805 9.1840 10.0785 10.4491 21.0387 21.5325 22.0659 23.1386 23.4267 23.5660 23.7192 24.6330 25.4389 25.4997 25.7188 26.0412 26.6093 27.0567 27.5979 27.9552 28.3847 29.3703 30.2992 30.6771 31.3751 31.4439 32.0681 32.1429 32.6243 32.7477 33.5366 34.3197 34.9233 37.5598 38.2326 46.6965 46.7654 46.9249 47.2064 47.5320 47.7044 47.8402 47.8658 47.9210 47.9582 48.1356 48.2050 48.2415 48.5405 48.6033 49.1842 49.5854 50.1619 51.2096 52.5466 53.0008 53.5198 53.9683 64.6958 64.8363 68.0237 68.5582 69.0104 72.1157 72.1450 73.2838 73.9140 74.4694 75.6982 78.4605 79.0995 686.9301 687.9044 691.1731 694.0869 695.5062 698.1261 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 -0.910183 0.507184 0.508563 0.488413 0.471042 0.484305 -0.898316 0.476696 -0.908325 0.478942 0.481800 0.475152 -0.903591 0.466276 -0.844204 0.488528 -0.858227 0.484685 0.511260 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 8.9102 0.4928 0.4914 0.5116 0.5290 0.5157 8.8983 0.5233 8.9083 0.5211 0.5182 0.5248 8.9036 0.5337 8.8442 0.5115 8.8582 0.5153 0.4887 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 -0.9102 0.5072 0.5086 0.4884 0.4710 0.4843 -0.8983 0.4767 -0.9083 0.4789 0.4818 0.4752 -0.9036 0.4663 -0.8442 0.4885 -0.8582 0.4847 0.5113 1.6702 0.7699 0.7677 0.7456 0.7969 0.7502 1.6739 0.7578 1.6593 0.7975 0.7887 0.7590 1.6511 0.7671 1.7684 0.7455 1.7189 0.7497 0.7630 1.6702 0.7699 0.7677 0.7456 0.7969 0.7502 1.6739 0.7578 1.6593 0.7975 0.7887 0.7590 1.6511 0.7671 1.7684 0.7455 1.7189 0.7497 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5655 0.5339 0.5129 0.2035 0.2326 0.7449 0.6755 0.1212 0.7508 0.7580 0.6527 0.6170 0.7590 0.2486 0.1797 0.1345 0.7681 0.7449 0.7505 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005469740 -458.129267939580 1.41357 0.08494 1.49850 -0.33756 0.50375 0.16619 0.26460 -0.23741 0.02719 1.50794 3.83287 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:-.5414,.948,-1.0985;-.7799,1.8925,-.8135;.4541,.787,-.8808;2.1452,-1.227,2.0662;.3941,-2.3418,1.0376;-.3276,3.8793,-.5693;1.9016,.5815,-.5818;2.3283,.2679,-1.3869;-1.9823,-.6715,.1413;-1.4406,-1.4493,.4442;1.9733,-.1646,.0535;-2.6176,-1.0337,-.4865;-.5022,-2.7195,.9404;-.7771,-2.9282,1.8388;1.9888,-1.5161,1.1598;2.7206,-2.1108,.9596;-1.1143,3.3559,-.3872;-1.7769,3.6994,-.9974;-1.1329,.2674,-.5717; 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 292.9633532959 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 2.455e-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 0.023 sec Total time needed 0.028 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:-.5414,.948,-1.0985;-.7799,1.8925,-.8135;.4541,.787,-.8808;2.1452,-1.227,2.0662;.3941,-2.3418,1.0376;-.3276,3.8793,-.5693;1.9016,.5815,-.5818;2.3283,.2679,-1.3869;-1.9823,-.6715,.1413;-1.4406,-1.4493,.4442;1.9733,-.1646,.0535;-2.6176,-1.0337,-.4865;-.5022,-2.7195,.9404;-.7771,-2.9282,1.8388;1.9888,-1.5161,1.1598;2.7206,-2.1108,.9596;-1.1143,3.3559,-.3872;-1.7769,3.6994,-.9974;-1.1329,.2674,-.5717; 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 1386 GEPOL Volume 715.4892 GEPOL Surface-area 599.8809 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16858914 292.96335330 -751.13194244 -1204.03087070 452.89892826 -0.12988121 -913.39814224 455.22955310 2.00645616 30.000008200551 30.000008200551 60.000016401101 -30.107086590637 -2.682209156745 -32.789295747382 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 -531.4251 -531.0850 -530.9685 -530.6584 -530.5604 -530.3392 -31.9291 -31.0737 -30.8803 -30.6628 -30.3805 -30.0730 -17.2827 -17.2156 -16.5980 -16.4968 -16.4245 -16.2995 -16.1313 -13.7992 -13.3861 -12.9679 -12.4517 -12.3244 -11.8137 -10.9662 -10.7647 -10.5584 -10.4710 -10.2295 2.9962 3.6729 4.2465 4.6312 5.2155 6.0419 6.0774 6.8223 7.9844 8.4854 9.1800 10.0717 10.4426 21.0364 21.5324 22.0713 23.1540 23.4183 23.5713 23.7209 24.6324 25.4359 25.5002 25.7280 26.0451 26.6110 27.0593 27.5975 27.9509 28.3880 29.3745 30.2960 30.6850 31.3702 31.4543 32.0805 32.1453 32.6228 32.7501 33.5406 34.3181 34.9275 37.5499 38.2331 46.6961 46.7604 46.9252 47.2012 47.5216 47.7057 47.8385 47.8648 47.9188 47.9477 48.1381 48.2041 48.2419 48.5394 48.6071 49.1814 49.5809 50.1586 51.2102 52.5469 52.9958 53.5156 53.9653 64.6951 64.8807 68.0259 68.5592 69.0202 72.1120 72.2327 73.2778 73.9074 74.4862 75.6926 78.4230 79.1001 686.9326 687.9171 691.1770 694.0955 695.5082 698.1027 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 -0.910668 0.507046 0.508779 0.488483 0.471030 0.484091 -0.898466 0.476712 -0.908421 0.479005 0.482043 0.475124 -0.903469 0.466355 -0.844222 0.488611 -0.858081 0.484736 0.511312 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 8.9107 0.4930 0.4912 0.5115 0.5290 0.5159 8.8985 0.5233 8.9084 0.5210 0.5180 0.5249 8.9035 0.5336 8.8442 0.5114 8.8581 0.5153 0.4887 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 -0.9107 0.5070 0.5088 0.4885 0.4710 0.4841 -0.8985 0.4767 -0.9084 0.4790 0.4820 0.4751 -0.9035 0.4664 -0.8442 0.4886 -0.8581 0.4847 0.5113 1.6696 0.7701 0.7673 0.7455 0.7969 0.7503 1.6737 0.7577 1.6590 0.7974 0.7884 0.7591 1.6513 0.7670 1.7684 0.7454 1.7193 0.7497 0.7629 1.6696 0.7701 0.7673 0.7455 0.7969 0.7503 1.6737 0.7577 1.6590 0.7974 0.7884 0.7591 1.6513 0.7670 1.7684 0.7454 1.7193 0.7497 0.7629 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5655 0.5331 0.5129 0.2037 0.2330 0.7448 0.6757 0.1210 0.7509 0.7580 0.6520 0.6169 0.7590 0.2484 0.1798 0.1350 0.7680 0.7448 0.7506 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005470469 -458.129293540889 1.40530 0.08680 1.49210 -0.34227 0.50100 0.15873 0.26158 -0.23594 0.02565 1.50073 3.81456 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:-.5389,.9483,-1.1007;-.7774,1.8918,-.813;.4566,.7859,-.8823;2.1464,-1.2266,2.0661;.3935,-2.3408,1.0382;-.332,3.8843,-.5653;1.9025,.5787,-.5828;2.3293,.2642,-1.3875;-1.9812,-.6695,.139;-1.4402,-1.4472,.4437;1.9736,-.1668,.0534;-2.6164,-1.0324,-.4885;-.503,-2.7175,.9406;-.7782,-2.9269,1.8388;1.9894,-1.5164,1.16;2.721,-2.1113,.9598;-1.1165,3.3543,-.3883;-1.7797,3.6968,-.9985;-1.1313,.2664,-.5763; 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 292.9890847709 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 2.453e-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 0.020 sec Total time needed 0.025 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:-.5389,.9483,-1.1007;-.7774,1.8918,-.813;.4566,.7859,-.8823;2.1464,-1.2266,2.0661;.3935,-2.3408,1.0382;-.332,3.8843,-.5653;1.9025,.5787,-.5828;2.3293,.2642,-1.3875;-1.9812,-.6695,.139;-1.4402,-1.4472,.4437;1.9736,-.1668,.0534;-2.6164,-1.0324,-.4885;-.503,-2.7175,.9406;-.7782,-2.9269,1.8388;1.9894,-1.5164,1.16;2.721,-2.1113,.9598;-1.1165,3.3543,-.3883;-1.7797,3.6968,-.9985;-1.1313,.2664,-.5763; 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 1387 GEPOL Volume 715.4435 GEPOL Surface-area 599.7636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16853971 292.98908477 -751.15762448 -1204.08719107 452.92956659 -0.12979259 -913.39517271 455.22663301 2.00646251 30.000008538061 30.000008538061 60.000017076123 -30.106986370320 -2.682229634012 -32.789216004333 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 -531.4092 -531.0869 -530.9528 -530.6619 -530.5607 -530.3407 -31.9218 -31.0744 -30.8673 -30.6637 -30.3795 -30.0733 -17.2772 -17.2123 -16.5994 -16.4849 -16.4268 -16.2998 -16.1320 -13.7999 -13.3871 -12.9620 -12.4505 -12.3207 -11.8089 -10.9600 -10.7661 -10.5554 -10.4708 -10.2301 2.9968 3.6733 4.2467 4.6312 5.2151 6.0414 6.0760 6.8252 7.9854 8.4891 9.1815 10.0838 10.4475 21.0422 21.5308 22.0649 23.1492 23.4169 23.5708 23.7215 24.6288 25.4361 25.4985 25.7311 26.0432 26.6139 27.0557 27.5961 27.9534 28.3878 29.3743 30.2927 30.6880 31.3693 31.4577 32.0816 32.1457 32.6249 32.7533 33.5402 34.3205 34.9255 37.5527 38.2371 46.7016 46.7657 46.9285 47.2055 47.5296 47.7069 47.8412 47.8642 47.9189 47.9553 48.1364 48.2037 48.2419 48.5387 48.6104 49.1845 49.5899 50.1614 51.2072 52.5535 52.9962 53.5145 53.9653 64.6952 64.8774 68.0277 68.5614 69.0234 72.1115 72.2153 73.2903 73.9077 74.4998 75.7013 78.4495 79.1221 686.9343 687.9229 691.1829 694.0998 695.5160 698.1193 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 -0.910757 0.506974 0.508771 0.488513 0.471051 0.484159 -0.898506 0.476755 -0.908427 0.479011 0.482109 0.475135 -0.903437 0.466380 -0.844212 0.488636 -0.857996 0.484627 0.511215 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9108 0.4930 0.4912 0.5115 0.5289 0.5158 8.8985 0.5232 8.9084 0.5210 0.5179 0.5249 8.9034 0.5336 8.8442 0.5114 8.8580 0.5154 0.4888 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9108 0.5070 0.5088 0.4885 0.4711 0.4842 -0.8985 0.4768 -0.9084 0.4790 0.4821 0.4751 -0.9034 0.4664 -0.8442 0.4886 -0.8580 0.4846 0.5112 1.6694 0.7701 0.7673 0.7455 0.7969 0.7502 1.6737 0.7577 1.6591 0.7974 0.7884 0.7591 1.6514 0.7670 1.7685 0.7454 1.7193 0.7498 0.7629 1.6694 0.7701 0.7673 0.7455 0.7969 0.7502 1.6737 0.7577 1.6591 0.7974 0.7884 0.7591 1.6514 0.7670 1.7685 0.7454 1.7193 0.7498 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5655 0.5328 0.5129 0.2037 0.2332 0.7448 0.6758 0.1209 0.7509 0.7580 0.6518 0.6168 0.7590 0.2485 0.1798 0.1351 0.7680 0.7448 0.7506 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005470607 -458.129240756514 1.40362 0.08833 1.49195 -0.34207 0.49985 0.15777 0.26809 -0.23478 0.03331 1.50064 3.81432 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:-.5379,.9478,-1.1014;-.7756,1.8915,-.8146;.4581,.784,-.8858;2.1474,-1.2267,2.0662;.393,-2.3398,1.0396;-.3345,3.8885,-.5678;1.903,.5765,-.584;2.3314,.2611,-1.3875;-1.9808,-.6694,.1378;-1.4383,-1.4477,.4377;1.9738,-.1681,.0535;-2.6142,-1.0294,-.4932;-.5035,-2.7165,.9414;-.7803,-2.9235,1.8398;1.99,-1.5172,1.1604;2.7214,-2.1124,.9603;-1.1171,3.3533,-.3879;-1.785,3.6938,-.9944;-1.1297,.2685,-.5736; 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 292.9889441753 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 2.451e-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 0.014 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5379,.9478,-1.1014;-.7756,1.8915,-.8146;.4581,.784,-.8858;2.1474,-1.2267,2.0662;.393,-2.3398,1.0396;-.3345,3.8885,-.5678;1.903,.5765,-.584;2.3314,.2611,-1.3875;-1.9808,-.6694,.1378;-1.4383,-1.4477,.4377;1.9738,-.1681,.0535;-2.6142,-1.0294,-.4932;-.5035,-2.7165,.9414;-.7803,-2.9235,1.8398;1.99,-1.5172,1.1604;2.7214,-2.1124,.9603;-1.1171,3.3533,-.3879;-1.785,3.6938,-.9944;-1.1297,.2685,-.5736; 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 1387 GEPOL Volume 715.5918 GEPOL Surface-area 599.9226 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16856797 292.98894418 -751.15751214 -1204.09025832 452.93274617 -0.12983116 -913.39207628 455.22350831 2.00646948 30.000008505059 30.000008505059 60.000017010119 -30.106540160675 -2.682205825384 -32.788745986059 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 -531.4258 -531.0859 -530.9523 -530.6580 -530.5593 -530.3401 -31.9279 -31.0735 -30.8532 -30.6636 -30.3787 -30.0732 -17.2792 -17.2195 -16.5993 -16.4703 -16.4249 -16.3017 -16.1315 -13.7991 -13.3873 -12.9580 -12.4509 -12.3195 -11.8127 -10.9573 -10.7660 -10.5544 -10.4706 -10.2290 2.9965 3.6670 4.2470 4.6301 5.2148 6.0412 6.0663 6.8235 7.9846 8.4910 9.1853 10.0861 10.4472 21.0484 21.5219 22.0635 23.1463 23.4180 23.5768 23.7219 24.6270 25.4364 25.4947 25.7320 26.0362 26.6129 27.0497 27.5958 27.9518 28.3863 29.3737 30.2927 30.6917 31.3690 31.4521 32.0746 32.1539 32.6249 32.7518 33.5428 34.3206 34.9198 37.5540 38.2233 46.6978 46.7593 46.9266 47.2071 47.5355 47.7068 47.8432 47.8648 47.9217 47.9626 48.1360 48.2051 48.2428 48.5389 48.6159 49.1814 49.5868 50.1591 51.2091 52.5594 52.9978 53.5208 53.9673 64.6951 64.8515 68.0227 68.5599 69.0320 72.1117 72.1689 73.2897 73.9124 74.5019 75.7084 78.4585 79.1204 686.9358 687.9186 691.1839 694.1020 695.5256 698.1109 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 -0.910828 0.506933 0.508846 0.488528 0.471073 0.484363 -0.898517 0.476768 -0.908456 0.479052 0.482142 0.475119 -0.903423 0.466405 -0.844218 0.488653 -0.858099 0.484494 0.511165 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9108 0.4931 0.4912 0.5115 0.5289 0.5156 8.8985 0.5232 8.9085 0.5209 0.5179 0.5249 8.9034 0.5336 8.8442 0.5113 8.8581 0.5155 0.4888 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9108 0.5069 0.5088 0.4885 0.4711 0.4844 -0.8985 0.4768 -0.9085 0.4791 0.4821 0.4751 -0.9034 0.4664 -0.8442 0.4887 -0.8581 0.4845 0.5112 1.6693 0.7702 0.7672 0.7455 0.7969 0.7501 1.6737 0.7577 1.6590 0.7973 0.7884 0.7591 1.6514 0.7670 1.7685 0.7454 1.7192 0.7499 0.7630 1.6693 0.7702 0.7672 0.7455 0.7969 0.7501 1.6737 0.7577 1.6590 0.7973 0.7884 0.7591 1.6514 0.7670 1.7685 0.7454 1.7192 0.7499 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5656 0.5326 0.5130 0.2036 0.2333 0.7448 0.6758 0.1208 0.7507 0.7579 0.6516 0.6168 0.7590 0.2485 0.1798 0.1352 0.7680 0.7447 0.7507 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005470801 -458.129259207090 1.40295 0.08997 1.49292 -0.33410 0.49966 0.16556 0.26381 -0.23478 0.02902 1.50235 3.81867 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:-.5379,.9478,-1.1014;-.7756,1.8915,-.8146;.4581,.784,-.8858;2.1474,-1.2267,2.0662;.393,-2.3398,1.0396;-.3345,3.8885,-.5678;1.903,.5765,-.584;2.3314,.2611,-1.3875;-1.9808,-.6694,.1378;-1.4383,-1.4477,.4377;1.9738,-.1681,.0535;-2.6142,-1.0294,-.4932;-.5035,-2.7165,.9414;-.7803,-2.9235,1.8398;1.99,-1.5172,1.1604;2.7214,-2.1124,.9603;-1.1171,3.3533,-.3879;-1.785,3.6938,-.9944;-1.1297,.2685,-.5736; 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 292.9889441753 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 2.451e-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:-.5379,.9478,-1.1014;-.7756,1.8915,-.8146;.4581,.784,-.8858;2.1474,-1.2267,2.0662;.393,-2.3398,1.0396;-.3345,3.8885,-.5678;1.903,.5765,-.584;2.3314,.2611,-1.3875;-1.9808,-.6694,.1378;-1.4383,-1.4477,.4377;1.9738,-.1681,.0535;-2.6142,-1.0294,-.4932;-.5035,-2.7165,.9414;-.7803,-2.9235,1.8398;1.99,-1.5172,1.1604;2.7214,-2.1124,.9603;-1.1171,3.3533,-.3879;-1.785,3.6938,-.9944;-1.1297,.2685,-.5736; 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 1387 GEPOL Volume 715.5918 GEPOL Surface-area 599.9226 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16863617 292.98894418 -751.15758034 -1204.09077289 452.93319255 -0.12982605 -913.39293374 455.22429757 2.00646789 30.000008506505 30.000008506505 60.000017013009 -30.106430500634 -2.682200067578 -32.788630568211 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 -531.4092 -531.0867 -530.9756 -530.6628 -530.5609 -530.3403 -31.9237 -31.0742 -30.8611 -30.6645 -30.3795 -30.0733 -17.2755 -17.2162 -16.5996 -16.4778 -16.4263 -16.3020 -16.1317 -13.7999 -13.3875 -12.9623 -12.4513 -12.3194 -11.8108 -10.9617 -10.7666 -10.5570 -10.4709 -10.2291 2.9963 3.6644 4.2469 4.6295 5.2146 6.0410 6.0627 6.8237 7.9846 8.4907 9.1854 10.0870 10.4491 21.0484 21.5223 22.0636 23.1464 23.4201 23.5763 23.7215 24.6263 25.4362 25.4941 25.7279 26.0350 26.6114 27.0485 27.5954 27.9510 28.3858 29.3736 30.2923 30.6912 31.3685 31.4459 32.0697 32.1531 32.6244 32.7512 33.5427 34.3218 34.9205 37.5547 38.2241 46.7015 46.7629 46.9256 47.2058 47.5318 47.7060 47.8415 47.8642 47.9203 47.9575 48.1353 48.2047 48.2425 48.5387 48.6106 49.1810 49.5862 50.1627 51.2091 52.5575 52.9979 53.5206 53.9674 64.6949 64.8455 68.0222 68.5593 69.0317 72.1114 72.1626 73.2909 73.9126 74.5011 75.7084 78.4604 79.1235 686.9343 687.9105 691.1747 694.1002 695.5243 698.1206 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 -0.910723 0.506898 0.508852 0.488538 0.471076 0.484399 -0.898584 0.476785 -0.908475 0.479079 0.482183 0.475116 -0.903433 0.466411 -0.844228 0.488662 -0.858284 0.484592 0.511137 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 8.9107 0.4931 0.4911 0.5115 0.5289 0.5156 8.8986 0.5232 8.9085 0.5209 0.5178 0.5249 8.9034 0.5336 8.8442 0.5113 8.8583 0.5154 0.4889 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 -0.9107 0.5069 0.5089 0.4885 0.4711 0.4844 -0.8986 0.4768 -0.9085 0.4791 0.4822 0.4751 -0.9034 0.4664 -0.8442 0.4887 -0.8583 0.4846 0.5111 1.6694 0.7703 0.7672 0.7454 0.7968 0.7501 1.6737 0.7577 1.6590 0.7973 0.7883 0.7591 1.6514 0.7670 1.7685 0.7454 1.7190 0.7498 0.7630 1.6694 0.7703 0.7672 0.7454 0.7968 0.7501 1.6737 0.7577 1.6590 0.7973 0.7883 0.7591 1.6514 0.7670 1.7685 0.7454 1.7190 0.7498 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5657 0.5326 0.5130 0.2036 0.2333 0.7448 0.6758 0.1208 0.7507 0.7579 0.6516 0.6167 0.7590 0.2485 0.1798 0.1353 0.7680 0.7447 0.7506 0 1 0 2 0 18 1 16 2 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 18 9 12 10 14 12 13 14 15 16 17 -0.005470801 -458.129327405429