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:-.3486,1.1759,-1.1715;-1.023,.4439,-.8032;.6087,.8017,-1.0197;1.1015,-2.1126,.6675;-.5705,-1.901,2.4163;-.58,3.5649,.927;2.0036,.3599,-.8337;2.3644,.3061,-1.675;-2.0215,-.4762,-.1343;-1.5253,-1.0609,.4802;2.0635,-.5375,-.4238;-2.451,-1.0794,-.7511;-.5377,-2.1542,1.4798;-.8753,-3.0584,1.4577;1.983,-2.1465,.2521;2.5865,-2.1672,.9967;-.7585,3.4588,-.0163;-1.6817,3.6598,-.1306;-.5035,2.0323,-.697; 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 290.9104853216 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 2.608e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.3486,1.1759,-1.1715;-1.023,.4439,-.8032;.6087,.8017,-1.0197;1.1015,-2.1126,.6675;-.5705,-1.901,2.4163;-.58,3.5649,.927;2.0036,.3599,-.8337;2.3644,.3061,-1.675;-2.0215,-.4762,-.1343;-1.5253,-1.0609,.4802;2.0635,-.5375,-.4238;-2.451,-1.0794,-.7511;-.5377,-2.1542,1.4798;-.8753,-3.0584,1.4577;1.983,-2.1465,.2521;2.5865,-2.1672,.9967;-.7585,3.4588,-.0163;-1.6817,3.6598,-.1306;-.5035,2.0323,-.697; 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 1399 GEPOL Volume 719.3704 GEPOL Surface-area 607.8784 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16211524 290.91048532 -749.07260056 -1199.73116980 450.65856924 -0.13047486 -913.42908231 455.26696707 2.00635923 30.000022663090 30.000022663090 60.000045326179 -30.112414463073 -2.680294922145 -32.792709385218 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 -531.6213 -531.0333 -530.8139 -530.7385 -530.5481 -530.2762 -32.0165 -30.9634 -30.8887 -30.7529 -30.4584 -30.1545 -17.6154 -17.0977 -16.7126 -16.5163 -16.4973 -16.3949 -16.0250 -13.7395 -13.3260 -12.8150 -12.4420 -12.3698 -11.9463 -10.8331 -10.7298 -10.6420 -10.5785 -10.2130 2.9500 3.6957 4.3222 4.5799 5.3405 6.0151 6.1727 6.7372 7.8461 8.2962 8.9540 9.5445 10.2027 21.3647 21.8590 22.1209 23.0895 23.3053 23.3752 23.8736 24.4301 25.4821 25.5976 25.9503 26.5429 26.6270 27.1701 27.7057 27.8796 28.1990 28.8327 30.2769 30.5323 31.3388 31.6486 31.9341 32.2419 32.5243 32.8548 33.1523 33.9286 35.1878 37.4774 37.9694 46.5556 46.6620 46.6971 47.2758 47.6743 47.7297 47.8057 47.8595 47.9316 47.9832 48.0475 48.1883 48.2259 48.6125 48.6676 49.0688 49.4178 50.0670 51.1780 52.4892 53.1023 53.4031 54.2147 64.5638 65.2200 67.8951 68.3087 69.6351 71.9869 72.3748 72.5621 73.8639 73.9282 74.8622 76.6828 78.4334 686.7631 687.6132 690.8513 693.6127 694.5331 697.4666 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 -0.901530 0.510688 0.513732 0.466899 0.486947 0.483170 -0.900950 0.475289 -0.894435 0.480769 0.475970 0.478248 -0.845701 0.486180 -0.904163 0.463325 -0.864036 0.481517 0.508083 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 8.9015 0.4893 0.4863 0.5331 0.5131 0.5168 8.9010 0.5247 8.8944 0.5192 0.5240 0.5218 8.8457 0.5138 8.9042 0.5367 8.8640 0.5185 0.4919 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 -0.9015 0.5107 0.5137 0.4669 0.4869 0.4832 -0.9010 0.4753 -0.8944 0.4808 0.4760 0.4782 -0.8457 0.4862 -0.9042 0.4633 -0.8640 0.4815 0.5081 1.6840 0.7637 0.7612 0.8004 0.7473 0.7523 1.6685 0.7581 1.6814 0.7896 0.8017 0.7567 1.7616 0.7476 1.6455 0.7697 1.7055 0.7523 0.7720 1.6840 0.7637 0.7612 0.8004 0.7473 0.7523 1.6685 0.7581 1.6814 0.7896 0.8017 0.7567 1.7616 0.7476 1.6455 0.7697 1.7055 0.7523 0.7720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5283 0.5193 0.5799 0.2335 0.2404 0.1151 0.6850 0.7466 0.7523 0.7583 0.6374 0.6573 0.7570 0.1310 0.1635 0.7468 0.7716 0.7527 0.1897 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005382966 -458.123784933389 -0.97298 -0.39729 -1.37028 -1.30296 0.41292 -0.89003 1.94877 -0.12234 1.82643 2.45064 6.22904 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:-.3627,1.1532,-1.1585;-1.0287,.4557,-.7654;.6026,.8034,-1.0016;1.1027,-2.1362,.6885;-.5592,-1.898,2.4058;-.5793,3.5316,.9136;1.995,.3554,-.8228;2.3896,.3006,-1.6956;-2.0094,-.4696,-.1311;-1.5215,-1.0711,.4718;2.0362,-.5499,-.4332;-2.4296,-1.0539,-.7734;-.5438,-2.148,1.4739;-.8818,-3.0509,1.4565;1.9776,-2.1227,.2549;2.5999,-2.1572,.9882;-.7571,3.468,-.032;-1.6928,3.6688,-.1277;-.5031,2.0303,-.6909; 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 291.6255284212 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 2.562e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 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:-.3627,1.1532,-1.1585;-1.0287,.4557,-.7654;.6026,.8034,-1.0016;1.1027,-2.1362,.6885;-.5592,-1.898,2.4058;-.5793,3.5316,.9136;1.995,.3554,-.8228;2.3896,.3006,-1.6956;-2.0094,-.4696,-.1311;-1.5215,-1.0711,.4718;2.0362,-.5499,-.4332;-2.4296,-1.0539,-.7734;-.5438,-2.148,1.4739;-.8818,-3.0509,1.4565;1.9776,-2.1227,.2549;2.5999,-2.1572,.9882;-.7571,3.468,-.032;-1.6928,3.6688,-.1277;-.5031,2.0303,-.6909; 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 719.0462 GEPOL Surface-area 606.1941 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16703308 291.62552842 -749.79256150 -1201.24056252 451.44800101 -0.13064984 -913.36954384 455.20251076 2.00651254 30.000018249666 30.000018249666 60.000036499331 -30.104443022610 -2.680404229940 -32.784847252550 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 -531.5745 -531.0472 -530.8582 -530.7079 -530.5587 -530.2906 -32.0141 -31.0168 -30.7762 -30.6612 -30.4147 -30.0856 -17.4332 -17.2581 -16.5497 -16.4535 -16.4418 -16.4021 -16.0180 -13.7427 -13.3368 -12.8332 -12.4148 -12.3929 -11.9170 -10.8256 -10.7471 -10.6153 -10.5169 -10.2106 2.9732 3.6663 4.2318 4.5948 5.2015 6.0466 6.1170 6.7268 7.8785 8.3675 9.0057 9.8954 10.2290 21.3832 21.6844 22.0564 23.0607 23.3019 23.4474 23.8594 24.3522 25.4566 25.5977 25.7708 26.4621 26.5935 27.1506 27.7522 27.9105 28.2154 28.8535 30.2311 30.6124 31.3233 31.5783 31.9689 32.1928 32.4928 32.8020 33.2892 34.0185 34.9081 37.5218 37.9600 46.5986 46.6652 46.7416 47.2571 47.6760 47.7052 47.8202 47.9113 47.9481 48.0488 48.1038 48.1949 48.2292 48.6138 48.6418 49.1154 49.4904 50.1006 51.2886 52.6193 53.1183 53.4850 54.1592 64.6888 65.0269 67.9184 68.4095 68.9742 72.1378 72.2619 72.7526 73.7270 74.1192 74.9267 77.7984 78.4036 686.8377 687.7032 690.8754 693.8054 694.9539 697.7281 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 -0.903395 0.511147 0.512342 0.467553 0.487321 0.482866 -0.904774 0.477271 -0.896739 0.481829 0.476737 0.478145 -0.845118 0.486884 -0.904066 0.464057 -0.862091 0.482363 0.507667 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 8.9034 0.4889 0.4877 0.5324 0.5127 0.5171 8.9048 0.5227 8.8967 0.5182 0.5233 0.5219 8.8451 0.5131 8.9041 0.5359 8.8621 0.5176 0.4923 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 -0.9034 0.5111 0.5123 0.4676 0.4873 0.4829 -0.9048 0.4773 -0.8967 0.4818 0.4767 0.4781 -0.8451 0.4869 -0.9041 0.4641 -0.8621 0.4824 0.5077 1.6807 0.7646 0.7630 0.7997 0.7468 0.7522 1.6636 0.7572 1.6770 0.7886 0.8005 0.7568 1.7639 0.7469 1.6463 0.7691 1.7095 0.7518 0.7712 1.6807 0.7646 0.7630 0.7997 0.7468 0.7522 1.6636 0.7572 1.6770 0.7886 0.8005 0.7568 1.7639 0.7469 1.6463 0.7691 1.7095 0.7518 0.7712 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5287 0.5194 0.5770 0.2340 0.2421 0.1168 0.6829 0.7462 0.7524 0.7568 0.6323 0.6547 0.7570 0.1324 0.1668 0.7463 0.7707 0.7523 0.1924 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005406314 -458.128398903907 -0.91863 -0.39999 -1.31862 -1.35133 0.40063 -0.95071 1.92732 -0.09997 1.82736 2.44578 6.21668 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:-.3704,1.1446,-1.1449;-1.0341,.4657,-.7339;.6018,.8067,-.9986;1.1047,-2.1433,.7084;-.5454,-1.8922,2.3922;-.5768,3.4891,.8996;1.9885,.3568,-.8154;2.3893,.2878,-1.6913;-2.0073,-.4663,-.1219;-1.5206,-1.0806,.4699;2.0094,-.5544,-.4313;-2.4083,-1.0334,-.7929;-.5455,-2.149,1.463;-.8928,-3.0482,1.4558;1.9699,-2.1069,.2546;2.6129,-2.1375,.9718;-.7514,3.4713,-.0504;-1.693,3.6655,-.1288;-.4965,2.0339,-.6848; 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 292.3673774875 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 2.506e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 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:-.3704,1.1446,-1.1449;-1.0341,.4657,-.7339;.6018,.8067,-.9986;1.1047,-2.1433,.7084;-.5454,-1.8922,2.3922;-.5768,3.4891,.8996;1.9885,.3568,-.8154;2.3893,.2878,-1.6913;-2.0073,-.4663,-.1219;-1.5206,-1.0806,.4699;2.0094,-.5544,-.4313;-2.4083,-1.0334,-.7929;-.5455,-2.149,1.463;-.8928,-3.0482,1.4558;1.9699,-2.1069,.2546;2.6129,-2.1375,.9718;-.7514,3.4713,-.0504;-1.693,3.6655,-.1288;-.4965,2.0339,-.6848; 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 718.0010 GEPOL Surface-area 604.3622 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16796336 292.36737749 -750.53534084 -1202.70784549 452.17250465 -0.13142607 -913.35881059 455.19084723 2.00654037 30.000013977361 30.000013977361 60.000027954721 -30.102878689017 -2.680921995751 -32.783800684768 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 -531.5078 -531.0659 -530.8933 -530.6882 -530.5667 -530.3004 -31.9890 -31.0440 -30.7829 -30.6426 -30.3898 -30.0616 -17.3364 -17.3053 -16.5761 -16.4315 -16.4189 -16.3400 -16.0390 -13.7387 -13.3493 -12.8631 -12.4181 -12.3959 -11.8990 -10.8410 -10.7606 -10.5965 -10.4960 -10.2105 2.9833 3.6543 4.2181 4.6038 5.1803 6.0468 6.0796 6.7631 7.9094 8.4202 9.0489 10.0228 10.3346 21.4142 21.5760 22.0245 23.0465 23.2612 23.4697 23.8366 24.3007 25.4171 25.5871 25.7551 26.4185 26.6041 27.1988 27.7843 27.9144 28.2260 28.9400 30.2834 30.6486 31.3639 31.4813 31.9733 32.1733 32.5347 32.7707 33.3873 34.1075 34.8341 37.5325 38.0344 46.6362 46.6885 46.8197 47.2472 47.6235 47.7080 47.8257 47.8885 47.9260 48.0386 48.1337 48.2078 48.2443 48.6013 48.6346 49.1471 49.5290 50.1535 51.2939 52.6547 53.0837 53.4875 54.0864 64.7167 64.9003 67.9407 68.5087 68.9022 72.1069 72.1329 72.9435 73.7054 74.2793 75.1278 78.1112 78.8544 686.8773 687.7903 690.9640 693.9355 695.1901 697.9061 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 -0.905943 0.510886 0.511706 0.468530 0.488034 0.482960 -0.905559 0.475984 -0.897693 0.482510 0.477215 0.477897 -0.844708 0.487723 -0.904061 0.464661 -0.859956 0.482692 0.507122 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 0.4891 0.4883 0.5315 0.5120 0.5170 8.9056 0.5240 8.8977 0.5175 0.5228 0.5221 8.8447 0.5123 8.9041 0.5353 8.8600 0.5173 0.4929 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 0.5109 0.5117 0.4685 0.4880 0.4830 -0.9056 0.4760 -0.8977 0.4825 0.4772 0.4779 -0.8447 0.4877 -0.9041 0.4647 -0.8600 0.4827 0.5071 1.6762 0.7653 0.7637 0.7988 0.7461 0.7518 1.6625 0.7584 1.6751 0.7880 0.7997 0.7569 1.7660 0.7461 1.6472 0.7686 1.7136 0.7515 0.7709 1.6762 0.7653 0.7637 0.7988 0.7461 0.7518 1.6625 0.7584 1.6751 0.7880 0.7997 0.7569 1.7660 0.7461 1.6472 0.7686 1.7136 0.7515 0.7709 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5281 0.5185 0.5736 0.2350 0.2435 0.1186 0.6801 0.7455 0.7523 0.7581 0.6278 0.6524 0.7571 0.1339 0.1706 0.7456 0.7700 0.7522 0.1958 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005434371 -458.129076942119 -0.87771 -0.40099 -1.27870 -1.38835 0.38873 -0.99962 1.92567 -0.07651 1.84916 2.46043 6.25391 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:-.3734,1.1395,-1.1318;-1.0379,.4714,-.7088;.6034,.8156,-.975;1.1021,-2.1495,.7121;-.5281,-1.8861,2.3756;-.5712,3.4438,.8843;1.9854,.3599,-.8072;2.3781,.27,-1.6861;-2.0094,-.4657,-.1102;-1.5205,-1.089,.4716;1.989,-.5544,-.4217;-2.3884,-1.0176,-.8068;-.5441,-2.1541,1.4495;-.904,-3.0487,1.4563;1.9631,-2.0891,.2517;2.6165,-2.1083,.9591;-.7402,3.4696,-.0678;-1.6838,3.661,-.1345;-.5021,2.0413,-.6894; 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 293.1456923063 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 2.482e-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 0.333 sec Total time needed 0.339 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:-.3734,1.1395,-1.1318;-1.0379,.4714,-.7088;.6034,.8156,-.975;1.1021,-2.1495,.7121;-.5281,-1.8861,2.3756;-.5712,3.4438,.8843;1.9854,.3599,-.8072;2.3781,.27,-1.6861;-2.0094,-.4657,-.1102;-1.5205,-1.089,.4716;1.989,-.5544,-.4217;-2.3884,-1.0176,-.8068;-.5441,-2.1541,1.4495;-.904,-3.0487,1.4563;1.9631,-2.0891,.2517;2.6165,-2.1083,.9591;-.7402,3.4696,-.0678;-1.6838,3.661,-.1345;-.5021,2.0413,-.6894; 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 1384 GEPOL Volume 716.7743 GEPOL Surface-area 602.7061 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16846171 293.14569231 -751.31415402 -1204.23167627 452.91752225 -0.13245407 -913.36576156 455.19729985 2.00652720 30.000006925875 30.000006925875 60.000013851750 -30.103251580605 -2.681574090754 -32.784825671360 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 -531.4411 -531.0806 -530.9451 -530.6834 -530.5661 -530.3205 -31.9502 -31.0620 -30.8153 -30.6421 -30.3757 -30.0553 -17.3134 -17.2508 -16.5926 -16.4324 -16.4170 -16.2908 -16.0877 -13.7380 -13.3678 -12.9049 -12.4280 -12.3919 -11.8859 -10.8613 -10.7693 -10.5852 -10.4761 -10.2173 2.9880 3.6497 4.2256 4.6138 5.1845 6.0381 6.0528 6.8016 7.9504 8.4642 9.1126 10.0982 10.4034 21.4019 21.5011 22.0260 23.0784 23.2338 23.4604 23.8072 24.2474 25.3795 25.5600 25.7420 26.3954 26.5934 27.2516 27.7905 27.9117 28.2757 29.0120 30.3486 30.6774 31.3748 31.4212 31.9929 32.1827 32.5931 32.7289 33.4805 34.1984 34.8662 37.5666 38.0470 46.6726 46.7412 46.8823 47.2455 47.5645 47.6955 47.8289 47.8671 47.9161 48.0096 48.1520 48.2198 48.2544 48.5760 48.6306 49.1700 49.5333 50.2033 51.2592 52.6506 53.0327 53.4853 54.0285 64.7157 64.8318 67.9725 68.5804 68.8699 72.0465 72.0920 73.1797 73.7900 74.4338 75.4120 78.2712 79.0772 686.9092 687.8701 691.0816 694.0438 695.3765 698.0485 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 -0.908535 0.509999 0.511173 0.469904 0.488577 0.483518 -0.907260 0.475190 -0.898295 0.482992 0.477878 0.477660 -0.844225 0.488453 -0.904279 0.465486 -0.858630 0.483496 0.506898 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 0.4900 0.4888 0.5301 0.5114 0.5165 8.9073 0.5248 8.8983 0.5170 0.5221 0.5223 8.8442 0.5115 8.9043 0.5345 8.8586 0.5165 0.4931 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 0.5100 0.5112 0.4699 0.4886 0.4835 -0.9073 0.4752 -0.8983 0.4830 0.4779 0.4777 -0.8442 0.4885 -0.9043 0.4655 -0.8586 0.4835 0.5069 1.6721 0.7661 0.7637 0.7977 0.7455 0.7511 1.6601 0.7591 1.6742 0.7876 0.7986 0.7570 1.7680 0.7455 1.6483 0.7679 1.7171 0.7507 0.7706 1.6721 0.7661 0.7637 0.7977 0.7455 0.7511 1.6601 0.7591 1.6742 0.7876 0.7986 0.7570 1.7680 0.7455 1.6483 0.7679 1.7171 0.7507 0.7706 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5280 0.5176 0.5696 0.2358 0.2443 0.1202 0.6773 0.7449 0.7517 0.7590 0.6228 0.6506 0.7572 0.1353 0.1749 0.7449 0.7690 0.7516 0.1998 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005467000 -458.129324125520 -0.87122 -0.40231 -1.27353 -1.41365 0.37921 -1.03444 1.92789 -0.05223 1.87566 2.49200 6.33416 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:-.3767,1.1369,-1.1282;-1.04,.4717,-.6958;.6021,.8114,-.984;1.0978,-2.1493,.7047;-.5173,-1.8843,2.3644;-.5662,3.4259,.876;1.9805,.365,-.7972;2.3728,.2654,-1.6739;-2.0137,-.4665,-.1003;-1.5204,-1.0925,.4757;1.9802,-.5495,-.4082;-2.3802,-1.0112,-.8075;-.5418,-2.1602,1.4406;-.9095,-3.0517,1.4569;1.9587,-2.0783,.2476;2.6125,-2.0876,.9537;-.7325,3.4613,-.0729;-1.6738,3.6597,-.1406;-.4979,2.0433,-.69; 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 293.6893645038 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 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 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:-.3767,1.1369,-1.1282;-1.04,.4717,-.6958;.6021,.8114,-.984;1.0978,-2.1493,.7047;-.5173,-1.8843,2.3644;-.5662,3.4259,.876;1.9805,.365,-.7972;2.3728,.2654,-1.6739;-2.0137,-.4665,-.1003;-1.5204,-1.0925,.4757;1.9802,-.5495,-.4082;-2.3802,-1.0112,-.8075;-.5418,-2.1602,1.4406;-.9095,-3.0517,1.4569;1.9587,-2.0783,.2476;2.6125,-2.0876,.9537;-.7325,3.4613,-.0729;-1.6738,3.6597,-.1406;-.4979,2.0433,-.69; 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 1382 GEPOL Volume 716.0373 GEPOL Surface-area 601.7429 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.5s -458.16866302 293.68936450 -751.85802753 -1205.28790989 453.42988236 -0.13275894 -913.38511364 455.21645062 2.00648529 30.000007864380 30.000007864380 60.000015728761 -30.105755368033 -2.682130028626 -32.787885396659 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 -531.4225 -531.0918 -530.9431 -530.6810 -530.5600 -530.3161 -31.9279 -31.0751 -30.8503 -30.6545 -30.3779 -30.0598 -17.2952 -17.2392 -16.6033 -16.4582 -16.4383 -16.2779 -16.1260 -13.7404 -13.3830 -12.9205 -12.4325 -12.3889 -11.8748 -10.8680 -10.7742 -10.5844 -10.4709 -10.2194 2.9938 3.6668 4.2421 4.6291 5.2009 6.0335 6.0712 6.8286 7.9858 8.4900 9.1694 10.1303 10.4368 21.4121 21.4787 22.0064 23.0726 23.2124 23.4344 23.8071 24.2313 25.3693 25.5623 25.7405 26.4060 26.5833 27.2655 27.7880 27.9111 28.2992 29.0757 30.3904 30.6932 31.3690 31.4212 32.0461 32.1911 32.6213 32.7371 33.5289 34.2342 34.9075 37.5844 38.1221 46.6931 46.7684 46.9190 47.2565 47.5508 47.6925 47.8317 47.8507 47.9005 47.9817 48.1454 48.2193 48.2623 48.5566 48.6258 49.1937 49.5469 50.2227 51.2147 52.6093 53.0024 53.4714 53.9996 64.7125 64.8950 68.0190 68.6333 68.9203 72.0808 72.1351 73.3067 73.9239 74.5231 75.6217 78.4302 79.1210 686.9331 687.9236 691.1708 694.1004 695.5031 698.1028 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 -0.910997 0.509581 0.510925 0.470718 0.488857 0.483783 -0.907932 0.474758 -0.898334 0.483191 0.478150 0.477452 -0.844163 0.488867 -0.904054 0.465835 -0.857905 0.483956 0.507312 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 8.9110 0.4904 0.4891 0.5293 0.5111 0.5162 8.9079 0.5252 8.8983 0.5168 0.5219 0.5225 8.8442 0.5111 8.9041 0.5342 8.8579 0.5160 0.4927 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 -0.9110 0.5096 0.5109 0.4707 0.4889 0.4838 -0.9079 0.4748 -0.8983 0.4832 0.4781 0.4775 -0.8442 0.4889 -0.9041 0.4658 -0.8579 0.4840 0.5073 1.6682 0.7663 0.7640 0.7971 0.7452 0.7507 1.6596 0.7594 1.6743 0.7874 0.7983 0.7571 1.7688 0.7452 1.6495 0.7675 1.7186 0.7504 0.7697 1.6682 0.7663 0.7640 0.7971 0.7452 0.7507 1.6596 0.7594 1.6743 0.7874 0.7983 0.7571 1.7688 0.7452 1.6495 0.7675 1.7186 0.7504 0.7697 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5276 0.5162 0.5669 0.2362 0.2459 0.1209 0.6758 0.7445 0.7514 0.7594 0.6199 0.6498 0.7573 0.1359 0.1776 0.7445 0.7685 0.7512 0.2016 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005487247 -458.129414616762 -0.85347 -0.40011 -1.25358 -1.40843 0.37359 -1.03485 1.91398 -0.03810 1.87588 2.48220 6.30925 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:-.3774,1.1364,-1.128;-1.0426,.4698,-.6996;.6002,.8112,-.9724;1.0943,-2.1464,.6981;-.5131,-1.8859,2.3594;-.5615,3.4102,.8734;1.9784,.3673,-.7925;2.3675,.2689,-1.6684;-2.0153,-.4683,-.0958;-1.5191,-1.0932,.4788;1.9815,-.5485,-.4047;-2.3792,-1.0113,-.8028;-.5403,-2.1649,1.4369;-.9101,-3.055,1.4574;1.9567,-2.072,.2457;2.6076,-2.0768,.9541;-.7241,3.4584,-.0759;-1.6629,3.6647,-.1474;-.506,2.0448,-.6955; 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 293.9347157021 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 2.465e-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:-.3774,1.1364,-1.128;-1.0426,.4698,-.6996;.6002,.8112,-.9724;1.0943,-2.1464,.6981;-.5131,-1.8859,2.3594;-.5615,3.4102,.8734;1.9784,.3673,-.7925;2.3675,.2689,-1.6684;-2.0153,-.4683,-.0958;-1.5191,-1.0932,.4788;1.9815,-.5485,-.4047;-2.3792,-1.0113,-.8028;-.5403,-2.1649,1.4369;-.9101,-3.055,1.4574;1.9567,-2.072,.2457;2.6076,-2.0768,.9541;-.7241,3.4584,-.0759;-1.6629,3.6647,-.1474;-.506,2.0448,-.6955; 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 715.5150 GEPOL Surface-area 601.1702 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16873611 293.93471570 -752.10345182 -1205.76260487 453.65915305 -0.13294168 -913.40323744 455.23450133 2.00644555 30.000005344375 30.000005344375 60.000010688750 -30.107869402521 -2.682425782901 -32.790295185422 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 -531.4062 -531.0965 -530.9657 -530.6785 -530.5512 -530.3264 -31.9193 -31.0858 -30.8634 -30.6680 -30.3868 -30.0687 -17.2772 -17.2422 -16.6123 -16.4819 -16.4492 -16.2844 -16.1472 -13.7432 -13.3949 -12.9265 -12.4365 -12.3883 -11.8736 -10.8741 -10.7776 -10.5869 -10.4688 -10.2259 2.9978 3.6679 4.2562 4.6419 5.2140 6.0354 6.0691 6.8429 8.0039 8.5053 9.2033 10.1419 10.4429 21.3834 21.4875 22.0087 23.0948 23.2063 23.4310 23.7982 24.2261 25.3721 25.5509 25.7427 26.3985 26.5734 27.2752 27.7930 27.9110 28.3077 29.0892 30.4172 30.6990 31.3692 31.4286 32.0598 32.1878 32.6347 32.7542 33.5394 34.2554 34.9470 37.6235 38.1037 46.7090 46.7785 46.9178 47.2665 47.5445 47.6794 47.8281 47.8436 47.8977 47.9613 48.1430 48.2155 48.2519 48.5454 48.6347 49.1953 49.5460 50.2308 51.1894 52.5902 52.9881 53.4762 53.9923 64.7206 64.8952 68.0714 68.6654 68.9903 72.1003 72.1490 73.3686 74.0033 74.5799 75.7561 78.4865 79.0955 686.9423 687.9382 691.2155 694.1303 695.5413 698.1272 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 -0.911351 0.509306 0.510875 0.471180 0.488951 0.484260 -0.908458 0.474482 -0.898525 0.483218 0.478517 0.477253 -0.844208 0.489012 -0.904201 0.466143 -0.858135 0.484360 0.507323 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 8.9114 0.4907 0.4891 0.5288 0.5110 0.5157 8.9085 0.5255 8.8985 0.5168 0.5215 0.5227 8.8442 0.5110 8.9042 0.5339 8.8581 0.5156 0.4927 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 -0.9114 0.5093 0.5109 0.4712 0.4890 0.4843 -0.9085 0.4745 -0.8985 0.4832 0.4785 0.4773 -0.8442 0.4890 -0.9042 0.4661 -0.8581 0.4844 0.5073 1.6677 0.7666 0.7637 0.7968 0.7451 0.7504 1.6587 0.7595 1.6742 0.7874 0.7978 0.7572 1.7690 0.7451 1.6498 0.7673 1.7188 0.7500 0.7697 1.6677 0.7666 0.7637 0.7968 0.7451 0.7504 1.6587 0.7595 1.6742 0.7874 0.7978 0.7572 1.7690 0.7451 1.6498 0.7673 1.7188 0.7500 0.7697 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5284 0.5158 0.5657 0.2358 0.2461 0.1213 0.6751 0.7444 0.7509 0.7596 0.6183 0.6497 0.7574 0.1360 0.1788 0.7444 0.7682 0.7508 0.2027 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005496906 -458.129446059630 -0.86245 -0.39941 -1.26186 -1.40550 0.37286 -1.03264 1.91114 -0.03254 1.87859 2.48752 6.32277 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:-.3789,1.1367,-1.1297;-1.0412,.4687,-.6986;.5989,.8097,-.9786;1.0942,-2.1452,.6988;-.5143,-1.8885,2.3612;-.5587,3.4122,.8731;1.9773,.3694,-.7929;2.3701,.2716,-1.6673;-2.017,-.4691,-.0951;-1.5219,-1.0951,.4793;1.9815,-.5454,-.4027;-2.3816,-1.0117,-.8031;-.5407,-2.1655,1.4382;-.9078,-3.0565,1.4569;1.9568,-2.0704,.2456;2.6075,-2.0797,.9545;-.7228,3.4593,-.0759;-1.662,3.6646,-.1471;-.5048,2.0445,-.6955; 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 293.8535970910 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 0.008 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:-.3789,1.1367,-1.1297;-1.0412,.4687,-.6986;.5989,.8097,-.9786;1.0942,-2.1452,.6988;-.5143,-1.8885,2.3612;-.5587,3.4122,.8731;1.9773,.3694,-.7929;2.3701,.2716,-1.6673;-2.017,-.4691,-.0951;-1.5219,-1.0951,.4793;1.9815,-.5454,-.4027;-2.3816,-1.0117,-.8031;-.5407,-2.1655,1.4382;-.9078,-3.0565,1.4569;1.9568,-2.0704,.2456;2.6075,-2.0797,.9545;-.7228,3.4593,-.0759;-1.662,3.6646,-.1471;-.5048,2.0445,-.6955; 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 715.7448 GEPOL Surface-area 601.3802 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16873283 293.85359709 -752.02232992 -1205.60381980 453.58148989 -0.13289750 -913.39458561 455.22585279 2.00646466 30.000006577122 30.000006577122 60.000013154244 -30.106967878678 -2.682325773799 -32.789293652477 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 -531.4133 -531.0932 -530.9605 -530.6734 -530.5488 -530.3231 -31.9191 -31.0844 -30.8597 -30.6609 -30.3813 -30.0641 -17.2705 -17.2448 -16.6118 -16.4822 -16.4406 -16.2877 -16.1354 -13.7386 -13.3929 -12.9226 -12.4311 -12.3902 -11.8712 -10.8720 -10.7758 -10.5842 -10.4681 -10.2231 2.9975 3.6675 4.2557 4.6378 5.2119 6.0380 6.0698 6.8371 7.9989 8.4983 9.1972 10.1307 10.4353 21.4009 21.4909 22.0087 23.0877 23.2049 23.4324 23.8027 24.2326 25.3773 25.5536 25.7431 26.3945 26.5748 27.2709 27.7895 27.9153 28.3033 29.0908 30.4103 30.6934 31.3723 31.4274 32.0591 32.1849 32.6336 32.7524 33.5297 34.2492 34.9368 37.6158 38.1158 46.7109 46.7718 46.9156 47.2655 47.5481 47.6844 47.8326 47.8463 47.8999 47.9635 48.1461 48.2151 48.2530 48.5511 48.6371 49.1979 49.5499 50.2216 51.1952 52.5860 52.9909 53.4687 53.9923 64.7267 64.8915 68.0563 68.6540 68.9866 72.1051 72.1486 73.3393 73.9667 74.5517 75.7466 78.4521 79.0669 686.9413 687.9299 691.2075 694.1182 695.5367 698.1165 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 -0.911286 0.509154 0.510822 0.471140 0.488917 0.484203 -0.908389 0.474565 -0.898320 0.483054 0.478495 0.477225 -0.844188 0.488942 -0.904065 0.466063 -0.858099 0.484389 0.507377 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 8.9113 0.4908 0.4892 0.5289 0.5111 0.5158 8.9084 0.5254 8.8983 0.5169 0.5215 0.5228 8.8442 0.5111 8.9041 0.5339 8.8581 0.5156 0.4926 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 -0.9113 0.5092 0.5108 0.4711 0.4889 0.4842 -0.9084 0.4746 -0.8983 0.4831 0.4785 0.4772 -0.8442 0.4889 -0.9041 0.4661 -0.8581 0.4844 0.5074 1.6677 0.7668 0.7638 0.7968 0.7451 0.7504 1.6589 0.7595 1.6745 0.7875 0.7979 0.7573 1.7689 0.7451 1.6501 0.7673 1.7188 0.7500 0.7697 1.6677 0.7668 0.7638 0.7968 0.7451 0.7504 1.6589 0.7595 1.6745 0.7875 0.7979 0.7573 1.7689 0.7451 1.6501 0.7673 1.7188 0.7500 0.7697 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5287 0.5156 0.5657 0.2357 0.2464 0.1213 0.6751 0.7445 0.7509 0.7595 0.6183 0.6501 0.7575 0.1358 0.1789 0.7445 0.7683 0.7507 0.2028 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005494015 -458.129454218346 -0.85374 -0.39796 -1.25170 -1.41428 0.37329 -1.04100 1.91220 -0.03435 1.87786 2.48531 6.31716 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:-.3789,1.1367,-1.1297;-1.0412,.4687,-.6986;.5989,.8097,-.9786;1.0942,-2.1452,.6988;-.5143,-1.8885,2.3612;-.5587,3.4122,.8731;1.9773,.3694,-.7929;2.3701,.2716,-1.6673;-2.017,-.4691,-.0951;-1.5219,-1.0951,.4793;1.9815,-.5454,-.4027;-2.3816,-1.0117,-.8031;-.5407,-2.1655,1.4382;-.9078,-3.0565,1.4569;1.9568,-2.0704,.2456;2.6075,-2.0797,.9545;-.7228,3.4593,-.0759;-1.662,3.6646,-.1471;-.5048,2.0445,-.6955; 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 293.8535970910 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 0.006 sec Total time needed 0.011 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N: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:-.3789,1.1367,-1.1297;-1.0412,.4687,-.6986;.5989,.8097,-.9786;1.0942,-2.1452,.6988;-.5143,-1.8885,2.3612;-.5587,3.4122,.8731;1.9773,.3694,-.7929;2.3701,.2716,-1.6673;-2.017,-.4691,-.0951;-1.5219,-1.0951,.4793;1.9815,-.5454,-.4027;-2.3816,-1.0117,-.8031;-.5407,-2.1655,1.4382;-.9078,-3.0565,1.4569;1.9568,-2.0704,.2456;2.6075,-2.0797,.9545;-.7228,3.4593,-.0759;-1.662,3.6646,-.1471;-.5048,2.0445,-.6955; 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 715.7448 GEPOL Surface-area 601.3802 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16875398 293.85359709 -752.02235107 -1205.60514138 453.58279031 -0.13289778 -913.39598202 455.22722805 2.00646167 30.000006577445 30.000006577445 60.000013154890 -30.107006910405 -2.682327280251 -32.789334190656 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 -531.4123 -531.0929 -530.9631 -530.6783 -530.5504 -530.3280 -31.9192 -31.0844 -30.8606 -30.6624 -30.3826 -30.0656 -17.2704 -17.2451 -16.6115 -16.4831 -16.4419 -16.2886 -16.1369 -13.7395 -13.3935 -12.9235 -12.4320 -12.3909 -11.8721 -10.8727 -10.7760 -10.5854 -10.4687 -10.2248 2.9972 3.6673 4.2553 4.6372 5.2115 6.0382 6.0695 6.8367 7.9982 8.4977 9.1965 10.1302 10.4350 21.4007 21.4906 22.0084 23.0877 23.2045 23.4320 23.8021 24.2320 25.3767 25.5527 25.7424 26.3938 26.5742 27.2702 27.7892 27.9146 28.3028 29.0902 30.4099 30.6931 31.3720 31.4268 32.0584 32.1841 32.6325 32.7516 33.5289 34.2485 34.9360 37.6154 38.1153 46.7108 46.7716 46.9151 47.2650 47.5474 47.6839 47.8323 47.8458 47.8994 47.9627 48.1451 48.2142 48.2517 48.5497 48.6362 49.1967 49.5492 50.2216 51.1944 52.5853 52.9902 53.4681 53.9914 64.7269 64.8908 68.0551 68.6527 68.9859 72.1053 72.1479 73.3387 73.9655 74.5507 75.7458 78.4516 79.0668 686.9400 687.9280 691.2050 694.1156 695.5339 698.1165 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 -0.911245 0.509135 0.510818 0.471160 0.488914 0.484223 -0.908409 0.474587 -0.898373 0.483067 0.478507 0.477244 -0.844176 0.488942 -0.904125 0.466087 -0.858136 0.484406 0.507375 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 8.9112 0.4909 0.4892 0.5288 0.5111 0.5158 8.9084 0.5254 8.8984 0.5169 0.5215 0.5228 8.8442 0.5111 8.9041 0.5339 8.8581 0.5156 0.4926 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 -0.9112 0.5091 0.5108 0.4712 0.4889 0.4842 -0.9084 0.4746 -0.8984 0.4831 0.4785 0.4772 -0.8442 0.4889 -0.9041 0.4661 -0.8581 0.4844 0.5074 1.6678 0.7668 0.7638 0.7968 0.7451 0.7504 1.6589 0.7595 1.6744 0.7875 0.7979 0.7572 1.7689 0.7451 1.6500 0.7673 1.7188 0.7500 0.7697 1.6678 0.7668 0.7638 0.7968 0.7451 0.7504 1.6589 0.7595 1.6744 0.7875 0.7979 0.7572 1.7689 0.7451 1.6500 0.7673 1.7188 0.7500 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5288 0.5156 0.5657 0.2357 0.2465 0.1213 0.6751 0.7445 0.7509 0.7595 0.6183 0.6501 0.7575 0.1358 0.1789 0.7445 0.7683 0.7507 0.2028 0 1 0 2 0 18 1 8 2 6 3 12 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.005494015 -458.129475368978 -0.85374 -0.39785 -1.25159 -1.41428 0.37333 -1.04095 1.91220 -0.03431 1.87789 2.48527 6.31705