Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2274,-.5996,-.7273;1.4693,3.1764,.9108;.7847,-.674,-1.5079;-.4178,.9958,-.7917;-1.3201,-.9593,-1.3129;1.1784,-.1675,.4147;.0442,-3.0536,.2662;.1462,-2.1363,-.102;.9475,2.684,1.5573;1.2732,1.7579,1.4628;-.8804,-3.2583,.1088;1.4652,-.3723,1.9387;-2.2418,-1.1313,-1.6305;-2.694,-.299,-1.4691;-.7874,1.9103,-.7405;-.3756,2.2699,.0565;1.7766,.1305,1.1812; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.1315292761 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 2.770e-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 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2274,-.5996,-.7273;1.4693,3.1764,.9108;.7847,-.674,-1.5079;-.4178,.9958,-.7917;-1.3201,-.9593,-1.3129;1.1784,-.1675,.4147;.0442,-3.0536,.2662;.1462,-2.1363,-.102;.9475,2.684,1.5573;1.2732,1.7579,1.4628;-.8804,-3.2583,.1088;1.4652,-.3723,1.9387;-2.2418,-1.1313,-1.6305;-2.694,-.299,-1.4691;-.7874,1.9103,-.7405;-.3756,2.2699,.0565;1.7766,.1305,1.1812; 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 1269 GEPOL Volume 696.6728 GEPOL Surface-area 590.2553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21943153 274.13152928 -731.35096080 -1187.41106102 456.06010021 -0.12958511 -911.69821859 454.47878706 2.00603030 30.000001846356 30.000001846356 60.000003692712 -30.032916851638 -2.678741640665 -32.711658492303 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6906 -529.4900 -529.2080 -529.1204 -529.0299 -528.4770 -29.7751 -29.3268 -29.2249 -29.1043 -29.0009 -27.2595 -15.4527 -15.3811 -15.1114 -15.0476 -14.8232 -12.7649 -12.2743 -11.8200 -11.7402 -11.4669 -11.0448 -9.6521 -9.5035 -9.3562 -9.2949 -9.2166 -8.3437 -8.3217 3.5304 4.5713 5.1489 5.5768 5.8135 7.0416 8.7556 8.9475 9.8881 10.1063 10.8403 23.0459 23.3744 23.6130 23.9878 24.3638 25.0221 25.8195 26.0731 26.2597 26.8188 26.9776 27.1882 27.2855 27.9052 28.0722 29.0544 29.5715 29.8679 31.0282 31.3086 32.0864 33.0718 33.7309 34.2197 34.9961 35.1201 36.8954 37.9334 40.0024 46.6434 48.5460 48.6035 48.7446 48.8308 49.0533 49.1984 49.3030 49.4979 49.5914 49.6281 49.8862 50.0373 50.2393 50.4026 50.4932 50.5177 50.5803 51.3111 51.7821 53.3077 54.0114 54.4871 55.2769 58.5973 68.9298 69.4827 69.8367 70.3300 70.4658 71.5846 75.1850 75.2892 76.6343 77.1594 78.6773 686.3658 691.8019 693.5478 694.4449 695.3919 697.9944 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954581 0.446749 0.412880 0.426909 0.435797 0.450059 -0.978879 0.434382 -0.933309 0.448541 0.431321 0.444800 -0.974096 0.433083 -0.996119 0.416853 -0.944392 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9546 0.5533 0.5871 0.5731 0.5642 0.5499 8.9789 0.5656 8.9333 0.5515 0.5687 0.5552 8.9741 0.5669 8.9961 0.5831 8.9444 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9546 0.4467 0.4129 0.4269 0.4358 0.4501 -0.9789 0.4344 -0.9333 0.4485 0.4313 0.4448 -0.9741 0.4331 -0.9961 0.4169 -0.9444 1.6606 0.7847 0.8061 0.8577 0.8499 0.8307 1.4734 0.8509 1.5802 0.8304 0.8003 0.7854 1.4828 0.7995 1.4583 0.8488 1.5783 1.6606 0.7847 0.8061 0.8577 0.8499 0.8307 1.4734 0.8509 1.5802 0.8304 0.8003 0.7854 1.4828 0.7995 1.4583 0.8488 1.5783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7986 0.1796 0.1836 0.2357 0.1963 0.7851 0.6675 0.6542 0.5839 0.6470 0.7988 0.6612 0.1069 0.1683 0.7850 0.7967 0.7453 0 2 0 3 0 4 0 5 0 7 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 15 9 16 11 16 12 13 14 15 -0.005313834 -457.181892612214 0.58016 0.17844 0.75860 0.37221 0.30547 0.67768 -0.10070 0.44031 0.33961 1.07241 2.72584 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2214,-.599,-.723;1.4831,3.1811,.9297;.7789,-.6714,-1.504;-.4239,.9917,-.7894;-1.3195,-.959,-1.311;1.175,-.1623,.416;.0443,-3.0491,.2717;.146,-2.1402,-.1169;.9404,2.6827,1.5492;1.2687,1.7574,1.457;-.878,-3.2616,.1104;1.466,-.3719,1.9385;-2.2378,-1.1306,-1.6389;-2.6985,-.307,-1.4589;-.7796,1.9116,-.7469;-.3686,2.2699,.0511;1.7775,.1312,1.1805; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.3316444732 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 2.772e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.053 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2214,-.599,-.723;1.4831,3.1811,.9297;.7789,-.6714,-1.504;-.4239,.9917,-.7894;-1.3195,-.959,-1.311;1.175,-.1623,.416;.0443,-3.0491,.2717;.146,-2.1402,-.1169;.9404,2.6827,1.5492;1.2687,1.7574,1.457;-.878,-3.2616,.1104;1.466,-.3719,1.9385;-2.2378,-1.1306,-1.6389;-2.6985,-.307,-1.4589;-.7796,1.9116,-.7469;-.3686,2.2699,.0511;1.7775,.1312,1.1805; 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 1267 GEPOL Volume 696.3921 GEPOL Surface-area 589.7888 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21962931 274.33164447 -731.55127378 -1187.82199394 456.27072015 -0.12980383 -911.70720667 454.48757736 2.00601128 30.000006337249 30.000006337249 60.000012674497 -30.034232218137 -2.679026700354 -32.713258918491 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6711 -529.5032 -529.2010 -529.1192 -529.0110 -528.4843 -29.7882 -29.3319 -29.2265 -29.1012 -28.9921 -27.2676 -15.4737 -15.3835 -15.1125 -15.0462 -14.8169 -12.7723 -12.2722 -11.8179 -11.7418 -11.4687 -11.0464 -9.6482 -9.5107 -9.3528 -9.2898 -9.2059 -8.3488 -8.3254 3.5428 4.5861 5.1602 5.5767 5.8137 7.0619 8.7708 8.9629 9.9312 10.1487 10.8267 23.0483 23.3768 23.5979 23.9906 24.3665 25.0128 25.8292 26.0701 26.2504 26.8192 26.9810 27.1946 27.2990 27.9041 28.1135 29.0788 29.6038 29.8452 31.0101 31.3225 32.1035 33.0647 33.7485 34.2234 34.9698 35.1491 36.9682 37.9853 40.0393 46.6612 48.5512 48.6097 48.7545 48.8319 49.0489 49.1922 49.3067 49.5031 49.6022 49.6300 49.8820 50.0319 50.2607 50.4041 50.4946 50.5301 50.5773 51.3010 51.7765 53.3152 53.9818 54.4894 55.2935 58.6025 69.0609 69.5315 69.8035 70.3241 70.5297 71.5993 75.2135 75.3724 76.7285 77.2321 78.6479 686.3793 691.8177 693.6110 694.5561 695.3729 698.0476 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954346 0.446933 0.413174 0.427094 0.436233 0.450006 -0.979120 0.434382 -0.932687 0.448596 0.431225 0.444864 -0.974593 0.433011 -0.997623 0.417057 -0.944204 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9543 0.5531 0.5868 0.5729 0.5638 0.5500 8.9791 0.5656 8.9327 0.5514 0.5688 0.5551 8.9746 0.5670 8.9976 0.5829 8.9442 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9543 0.4469 0.4132 0.4271 0.4362 0.4500 -0.9791 0.4344 -0.9327 0.4486 0.4312 0.4449 -0.9746 0.4330 -0.9976 0.4171 -0.9442 1.6613 0.7844 0.8058 0.8576 0.8494 0.8308 1.4729 0.8508 1.5816 0.8303 0.8003 0.7854 1.4822 0.7995 1.4568 0.8490 1.5786 1.6613 0.7844 0.8058 0.8576 0.8494 0.8308 1.4729 0.8508 1.5816 0.8303 0.8003 0.7854 1.4822 0.7995 1.4568 0.8490 1.5786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7984 0.1795 0.1840 0.2354 0.1971 0.7852 0.6672 0.6532 0.5843 0.6464 0.7989 0.6608 0.1084 0.1685 0.7850 0.7969 0.7441 0 2 0 3 0 4 0 5 0 7 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 15 9 16 11 16 12 13 14 15 -0.005317441 -457.181978666915 0.58072 0.18656 0.76728 0.35654 0.30887 0.66541 -0.06790 0.44286 0.37496 1.08263 2.75181 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2093,-.5996,-.7193;1.5049,3.1901,.9623;.769,-.6714,-1.4992;-.4205,.9899,-.7898;-1.3174,-.9554,-1.3178;1.167,-.1603,.4187;.0523,-3.0549,.2519;.1397,-2.1308,-.1023;.9282,2.6805,1.5382;1.2599,1.7564,1.4483;-.875,-3.2638,.114;1.4698,-.3698,1.9382;-2.2348,-1.1342,-1.6453;-2.7084,-.3227,-1.4444;-.7753,1.9097,-.7513;-.3497,2.2771,.0354;1.7765,.1328,1.1772; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.5829848755 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 2.753e-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 0.017 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.2093,-.5996,-.7193;1.5049,3.1901,.9623;.769,-.6714,-1.4992;-.4205,.9899,-.7898;-1.3174,-.9554,-1.3178;1.167,-.1603,.4187;.0523,-3.0549,.2519;.1397,-2.1308,-.1023;.9282,2.6805,1.5382;1.2599,1.7564,1.4483;-.875,-3.2638,.114;1.4698,-.3698,1.9382;-2.2348,-1.1342,-1.6453;-2.7084,-.3227,-1.4444;-.7753,1.9097,-.7513;-.3497,2.2771,.0354;1.7765,.1328,1.1772; 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 1268 GEPOL Volume 695.7291 GEPOL Surface-area 588.6841 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21990150 274.58298488 -731.80288638 -1188.34432289 456.54143651 -0.13040020 -911.71590917 454.49600766 2.00599322 30.000008659773 30.000008659773 60.000017319546 -30.035559346453 -2.679413730668 -32.714973077121 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6936 -529.5125 -529.1787 -529.1032 -528.9801 -528.4985 -29.8065 -29.3365 -29.2223 -29.0906 -28.9725 -27.2801 -15.5030 -15.3855 -15.1133 -15.0383 -14.8045 -12.7854 -12.2746 -11.8113 -11.7441 -11.4670 -11.0429 -9.6488 -9.5221 -9.3402 -9.2850 -9.1866 -8.3573 -8.3271 3.5578 4.5951 5.1665 5.5764 5.8124 7.0912 8.7959 8.9877 9.9724 10.2056 10.8451 23.0736 23.3635 23.5904 23.9712 24.3579 25.0108 25.8318 26.0507 26.2586 26.8211 26.9975 27.2144 27.2951 27.9212 28.1200 29.1219 29.6303 29.8288 31.0016 31.3174 32.1219 33.0257 33.7498 34.2795 34.9857 35.1742 37.0336 38.0671 40.0963 46.6895 48.5554 48.6390 48.7597 48.8400 49.0497 49.1848 49.3059 49.5128 49.6088 49.6489 49.8741 50.0168 50.2511 50.4123 50.5120 50.5416 50.5758 51.3333 51.7681 53.2991 54.0079 54.4982 55.3272 58.5766 69.1390 69.5768 69.8210 70.3507 70.6162 71.5949 75.2445 75.5367 76.8721 77.3784 78.6222 686.3955 691.8756 693.6544 694.7033 695.4572 698.0979 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954453 0.447657 0.413624 0.427125 0.436533 0.450640 -0.979611 0.434974 -0.932447 0.449083 0.430834 0.445067 -0.975354 0.432620 -0.999972 0.417366 -0.943686 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9545 0.5523 0.5864 0.5729 0.5635 0.5494 8.9796 0.5650 8.9324 0.5509 0.5692 0.5549 8.9754 0.5674 9.0000 0.5826 8.9437 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9545 0.4477 0.4136 0.4271 0.4365 0.4506 -0.9796 0.4350 -0.9324 0.4491 0.4308 0.4451 -0.9754 0.4326 -1.0000 0.4174 -0.9437 1.6611 0.7837 0.8055 0.8576 0.8491 0.8300 1.4724 0.8503 1.5832 0.8297 0.8007 0.7852 1.4811 0.7996 1.4541 0.8494 1.5796 1.6611 0.7837 0.8055 0.8576 0.8491 0.8300 1.4724 0.8503 1.5832 0.8297 0.8007 0.7852 1.4811 0.7996 1.4541 0.8494 1.5796 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7980 0.1800 0.1857 0.2335 0.1969 0.7849 0.6667 0.6514 0.5851 0.6457 0.7991 0.6597 0.1109 0.1688 0.7849 0.7974 0.7422 0 2 0 3 0 4 0 5 0 7 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 15 9 16 11 16 12 13 14 15 -0.005322182 -457.182059657676 0.60454 0.20349 0.80803 0.38620 0.31234 0.69854 0.03001 0.44897 0.47898 1.17059 2.97541 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.199,-.5992,-.717;1.522,3.2001,.9914;.7606,-.6682,-1.4956;-.4207,.9914,-.7922;-1.319,-.9575,-1.3197;1.1613,-.1651,.4224;.0557,-3.0547,.2503;.1383,-2.1319,-.1101;.918,2.679,1.5327;1.254,1.7563,1.4442;-.8707,-3.2693,.1161;1.4747,-.3666,1.9394;-2.2353,-1.1393,-1.652;-2.7186,-.3378,-1.4326;-.7695,1.9143,-.7569;-.3283,2.2872,.0198;1.7739,.1351,1.1748; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.6113568515 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 2.749e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.199,-.5992,-.717;1.522,3.2001,.9914;.7606,-.6682,-1.4956;-.4207,.9914,-.7922;-1.319,-.9575,-1.3197;1.1613,-.1651,.4224;.0557,-3.0547,.2503;.1383,-2.1319,-.1101;.918,2.679,1.5327;1.254,1.7563,1.4442;-.8707,-3.2693,.1161;1.4747,-.3666,1.9394;-2.2353,-1.1393,-1.652;-2.7186,-.3378,-1.4326;-.7695,1.9143,-.7569;-.3283,2.2872,.0198;1.7739,.1351,1.1748; 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 1267 GEPOL Volume 695.4046 GEPOL Surface-area 588.1281 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22005421 274.61135685 -731.83141107 -1188.43116957 456.59975850 -0.13094487 -911.71104215 454.49098794 2.00600467 30.000012043680 30.000012043680 60.000024087359 -30.034900038974 -2.679518067154 -32.714418106127 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.7026 -529.5220 -529.1808 -529.1050 -528.9680 -528.5024 -29.8018 -29.3344 -29.2176 -29.0854 -28.9499 -27.2877 -15.4987 -15.3884 -15.1139 -15.0273 -14.7918 -12.7891 -12.2749 -11.8077 -11.7411 -11.4661 -11.0437 -9.6424 -9.5293 -9.3356 -9.2826 -9.1738 -8.3629 -8.3293 3.5638 4.5854 5.1688 5.5719 5.8092 7.0982 8.8041 8.9970 9.9906 10.2241 10.8414 23.1002 23.3449 23.5834 23.9667 24.3674 24.9968 25.8118 26.0376 26.2495 26.8193 26.9967 27.2030 27.2959 27.9304 28.1595 29.1414 29.6613 29.7937 30.9829 31.2836 32.1257 32.9983 33.7387 34.2742 34.9590 35.1771 37.0934 38.1174 40.1571 46.6900 48.5636 48.6648 48.7683 48.8492 49.0513 49.1882 49.3099 49.5235 49.6130 49.6528 49.8698 50.0149 50.2545 50.4142 50.5169 50.5529 50.5854 51.3338 51.7711 53.3053 53.9846 54.4820 55.3475 58.5426 69.0897 69.6124 69.8270 70.3599 70.6741 71.6071 75.2244 75.5888 76.9086 77.4051 78.5850 686.3936 691.8905 693.6766 694.7888 695.4626 698.1224 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.954025 0.447886 0.413886 0.426832 0.436779 0.450743 -0.980016 0.435181 -0.931703 0.449395 0.430796 0.445291 -0.976092 0.432554 -1.001720 0.417559 -0.943345 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9540 0.5521 0.5861 0.5732 0.5632 0.5493 8.9800 0.5648 8.9317 0.5506 0.5692 0.5547 8.9761 0.5674 9.0017 0.5824 8.9433 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9540 0.4479 0.4139 0.4268 0.4368 0.4507 -0.9800 0.4352 -0.9317 0.4494 0.4308 0.4453 -0.9761 0.4326 -1.0017 0.4176 -0.9433 1.6620 0.7835 0.8052 0.8577 0.8487 0.8300 1.4718 0.8499 1.5850 0.8292 0.8007 0.7850 1.4801 0.7995 1.4520 0.8498 1.5802 1.6620 0.7835 0.8052 0.8577 0.8487 0.8300 1.4718 0.8499 1.5850 0.8292 0.8007 0.7850 1.4801 0.7995 1.4520 0.8498 1.5802 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7978 0.1803 0.1868 0.2327 0.1972 0.7850 0.6666 0.6501 0.5859 0.6450 0.7991 0.6590 0.1131 0.1689 0.7848 0.7976 0.7404 0 2 0 3 0 4 0 5 0 7 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 15 9 16 11 16 12 13 14 15 -0.005318875 -457.182101344665 0.63896 0.21357 0.85253 0.38445 0.31493 0.69938 0.07680 0.45727 0.53407 1.22523 3.11428 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1964,-.5991,-.717;1.5153,3.1997,.9899;.7581,-.6671,-1.4955;-.4238,.9941,-.7947;-1.3223,-.9614,-1.3178;1.1613,-.1638,.4216;.0564,-3.0549,.253;.1398,-2.1352,-.116;.9239,2.6814,1.5415;1.2554,1.7573,1.449;-.8683,-3.2725,.1154;1.473,-.3667,1.9386;-2.2395,-1.1443,-1.649;-2.7215,-.342,-1.4354;-.7583,1.9237,-.7635;-.3225,2.2887,.0197;1.772,.1359,1.1753; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.4119180733 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 2.757e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1964,-.5991,-.717;1.5153,3.1997,.9899;.7581,-.6671,-1.4955;-.4238,.9941,-.7947;-1.3223,-.9614,-1.3178;1.1613,-.1638,.4216;.0564,-3.0549,.253;.1398,-2.1352,-.116;.9239,2.6814,1.5415;1.2554,1.7573,1.449;-.8683,-3.2725,.1154;1.473,-.3667,1.9386;-2.2395,-1.1443,-1.649;-2.7215,-.342,-1.4354;-.7583,1.9237,-.7635;-.3225,2.2887,.0197;1.772,.1359,1.1753; 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 1270 GEPOL Volume 695.5993 GEPOL Surface-area 588.3397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21996145 274.41191807 -731.63187952 -1188.00958815 456.37770863 -0.13073539 -911.71484388 454.49488243 2.00599584 30.000014324574 30.000014324574 60.000028649148 -30.035467716541 -2.679452388155 -32.714920104695 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6857 -529.5277 -529.1768 -529.1056 -528.9746 -528.5027 -29.8129 -29.3419 -29.2221 -29.0867 -28.9516 -27.2882 -15.5215 -15.3960 -15.1132 -15.0287 -14.7924 -12.7855 -12.2787 -11.8081 -11.7382 -11.4616 -11.0471 -9.6471 -9.5334 -9.3354 -9.2820 -9.1779 -8.3633 -8.3297 3.5616 4.5937 5.1767 5.5765 5.8143 7.0972 8.7971 8.9907 9.9818 10.1993 10.8281 23.0973 23.3625 23.5874 23.9826 24.3774 24.9969 25.8208 26.0474 26.2609 26.8172 26.9966 27.2166 27.2979 27.9205 28.1559 29.1355 29.6494 29.7664 30.9617 31.2690 32.1219 32.9898 33.7532 34.2678 34.9555 35.1975 37.0940 38.1162 40.1849 46.6799 48.5623 48.6694 48.7645 48.8447 49.0472 49.1822 49.2984 49.5205 49.6108 49.6533 49.8745 50.0167 50.2502 50.4136 50.5142 50.5573 50.5767 51.3192 51.7712 53.3124 53.9608 54.4557 55.3322 58.5448 69.1774 69.6252 69.8254 70.3717 70.6317 71.6054 75.2582 75.5445 76.8326 77.3715 78.5508 686.3895 691.8836 693.6540 694.7554 695.4241 698.0891 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953925 0.447746 0.413872 0.426769 0.436726 0.450540 -0.979956 0.434987 -0.932109 0.449434 0.430838 0.445456 -0.976112 0.432665 -1.000964 0.417297 -0.943265 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9539 0.5523 0.5861 0.5732 0.5633 0.5495 8.9800 0.5650 8.9321 0.5506 0.5692 0.5545 8.9761 0.5673 9.0010 0.5827 8.9433 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9539 0.4477 0.4139 0.4268 0.4367 0.4505 -0.9800 0.4350 -0.9321 0.4494 0.4308 0.4455 -0.9761 0.4327 -1.0010 0.4173 -0.9433 1.6625 0.7836 0.8052 0.8577 0.8487 0.8303 1.4718 0.8501 1.5840 0.8293 0.8006 0.7849 1.4801 0.7992 1.4527 0.8499 1.5803 1.6625 0.7836 0.8052 0.8577 0.8487 0.8303 1.4718 0.8501 1.5840 0.8293 0.8006 0.7849 1.4801 0.7992 1.4527 0.8499 1.5803 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7978 0.1802 0.1869 0.2328 0.1974 0.7849 0.6668 0.6500 0.5863 0.6449 0.7991 0.6591 0.1123 0.1688 0.7846 0.7976 0.7411 0 2 0 3 0 4 0 5 0 7 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 15 9 16 11 16 12 13 14 15 -0.005313148 -457.182117030226 0.61724 0.21229 0.82953 0.36658 0.31453 0.68111 0.05659 0.45633 0.51291 1.18958 3.02367 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1964,-.5991,-.717;1.5153,3.1997,.9899;.7581,-.6671,-1.4955;-.4238,.9941,-.7947;-1.3223,-.9614,-1.3178;1.1613,-.1638,.4216;.0564,-3.0549,.253;.1398,-2.1352,-.116;.9239,2.6814,1.5415;1.2554,1.7573,1.449;-.8683,-3.2725,.1154;1.473,-.3667,1.9386;-2.2395,-1.1443,-1.649;-2.7215,-.342,-1.4354;-.7583,1.9237,-.7635;-.3225,2.2887,.0197;1.772,.1359,1.1753; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 274.4119180733 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 2.757e-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 0.015 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.1964,-.5991,-.717;1.5153,3.1997,.9899;.7581,-.6671,-1.4955;-.4238,.9941,-.7947;-1.3223,-.9614,-1.3178;1.1613,-.1638,.4216;.0564,-3.0549,.253;.1398,-2.1352,-.116;.9239,2.6814,1.5415;1.2554,1.7573,1.449;-.8683,-3.2725,.1154;1.473,-.3667,1.9386;-2.2395,-1.1443,-1.649;-2.7215,-.342,-1.4354;-.7583,1.9237,-.7635;-.3225,2.2887,.0197;1.772,.1359,1.1753; 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 1270 GEPOL Volume 695.5993 GEPOL Surface-area 588.3397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21994599 274.41191807 -731.63186406 -1188.00900998 456.37714592 -0.13073860 -911.71372528 454.49377929 2.00599825 30.000014325924 30.000014325924 60.000028651847 -30.035437977985 -2.679451948341 -32.714889926327 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.6778 -529.5221 -529.1750 -529.1058 -528.9790 -528.5032 -29.8094 -29.3397 -29.2208 -29.0864 -28.9532 -27.2881 -15.5183 -15.3947 -15.1134 -15.0284 -14.7929 -12.7849 -12.2772 -11.8087 -11.7366 -11.4612 -11.0468 -9.6441 -9.5309 -9.3346 -9.2821 -9.1799 -8.3629 -8.3299 3.5623 4.5952 5.1779 5.5770 5.8150 7.0976 8.7974 8.9916 9.9816 10.1987 10.8289 23.0980 23.3633 23.5874 23.9833 24.3777 24.9975 25.8228 26.0474 26.2614 26.8176 26.9972 27.2163 27.2988 27.9216 28.1568 29.1356 29.6504 29.7667 30.9620 31.2700 32.1233 32.9902 33.7549 34.2689 34.9563 35.1988 37.0940 38.1165 40.1850 46.6806 48.5649 48.6700 48.7657 48.8447 49.0483 49.1833 49.3003 49.5209 49.6111 49.6530 49.8752 50.0190 50.2500 50.4142 50.5143 50.5565 50.5764 51.3195 51.7714 53.3132 53.9610 54.4550 55.3342 58.5448 69.1807 69.6259 69.8261 70.3724 70.6309 71.6056 75.2606 75.5445 76.8319 77.3718 78.5518 686.3909 691.8880 693.6547 694.7533 695.4280 698.0897 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.953919 0.447764 0.413877 0.426770 0.436687 0.450505 -0.979959 0.434956 -0.932050 0.449362 0.430857 0.445439 -0.976106 0.432694 -1.000990 0.417299 -0.943188 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9539 0.5522 0.5861 0.5732 0.5633 0.5495 8.9800 0.5650 8.9321 0.5506 0.5691 0.5546 8.9761 0.5673 9.0010 0.5827 8.9432 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9539 0.4478 0.4139 0.4268 0.4367 0.4505 -0.9800 0.4350 -0.9321 0.4494 0.4309 0.4454 -0.9761 0.4327 -1.0010 0.4173 -0.9432 1.6625 0.7835 0.8052 0.8577 0.8487 0.8304 1.4718 0.8501 1.5840 0.8294 0.8006 0.7849 1.4801 0.7992 1.4526 0.8499 1.5804 1.6625 0.7835 0.8052 0.8577 0.8487 0.8304 1.4718 0.8501 1.5840 0.8294 0.8006 0.7849 1.4801 0.7992 1.4526 0.8499 1.5804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7978 0.1802 0.1869 0.2327 0.1975 0.7849 0.6668 0.6500 0.5864 0.6450 0.7991 0.6591 0.1124 0.1688 0.7846 0.7976 0.7411 0 2 0 3 0 4 0 5 0 7 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 15 9 16 11 16 12 13 14 15 -0.005313148 -457.182101570843 0.61724 0.21234 0.82958 0.36658 0.31495 0.68152 0.05659 0.45627 0.51286 1.18983 3.02430