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:-.0706,-.5297,-1.8303;-.4264,.3504,-1.4239;-.0371,-1.1999,-1.0348;.2307,1.8833,3.391;.9593,-1.9409,.5462;-.3843,.4213,2.3361;2.2768,-.1363,-2.8549;2.0898,.6977,-3.3451;-1.1103,1.4727,-.6663;-1.1276,1.0748,.2369;2.1996,-.7782,-3.6237;-2.0491,1.4092,-.9743;.0206,-1.9462,.286;-.4004,-1.2897,.8882;.381,1.0316,3.5392;.0214,.6629,4.2413;-1.0517,.1106,1.6465;-1.8945,.0062,2.1266;.8744,-.385,-2.1797; 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 293.1373284983 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 20 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 2.715e-02 Time for diagonalization 0.013 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 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0711,-.5365,-1.8245;-.4432,.3413,-1.4273;-.0161,-1.1913,-1.0245;.2446,1.9534,3.4002;.9525,-1.9472,.5427;-.4115,.4146,2.3277;2.253,-.1412,-2.875;2.103,.6984,-3.3401;-1.1146,1.4664,-.6724;-1.1322,1.0747,.2352;2.215,-.7757,-3.6136;-2.036,1.4183,-.9688;.0229,-1.9501,.2796;-.4027,-1.2916,.8797;.4147,1.0242,3.5247;.0164,.6398,4.3004;-1.0619,.0957,1.6355;-1.8976,-.0018,2.1079;.8663,-.3766,-2.1824; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1378 GEPOL Volume 713.3243 GEPOL Surface-area 596.6186 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16307872 293.13732850 -751.30040722 -1203.98763140 452.68722419 -0.13422521 -913.36435048 455.20127176 2.00650659 30.000045329695 30.000045329695 60.000090659390 -30.101800700659 -2.683457990851 -32.785258691510 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 -531.6519 -531.0628 -530.6933 -530.6259 -530.6250 -530.4828 -32.1127 -30.9938 -30.8659 -30.5539 -30.5072 -29.9699 -17.4195 -17.0715 -17.0639 -16.4049 -16.2439 -16.2376 -16.2004 -13.6989 -13.3340 -12.8479 -12.6809 -12.3848 -11.9979 -10.9517 -10.5401 -10.5189 -10.3964 -10.2955 3.0804 3.5914 4.2168 4.6265 5.2613 5.9244 6.2911 6.8007 7.8789 8.5683 9.4999 9.6098 10.0906 20.5880 21.1832 22.0241 23.2132 23.5508 23.7595 24.2659 24.6342 25.2493 25.3484 25.5065 26.0609 26.4054 26.5860 26.8590 27.9445 28.4268 29.5133 30.6345 31.1964 31.3425 31.6226 31.9073 32.2971 32.4559 32.7848 33.6701 34.5676 36.0703 37.5033 38.3142 46.2516 46.5803 46.6667 47.3814 47.6315 47.7320 47.8989 47.9344 48.0281 48.1220 48.2536 48.4082 48.5045 48.7070 48.8750 48.9529 49.0398 49.9280 50.9986 51.4515 52.9134 53.3552 53.6821 64.3287 65.6305 67.6682 68.3281 69.0512 71.5684 71.9722 72.4124 74.1020 74.3461 76.6295 77.0412 77.8847 686.2472 688.8214 691.6800 693.5503 695.3798 697.6953 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 -0.896409 0.503509 0.504440 0.484859 0.473979 0.487139 -0.854109 0.483577 -0.899019 0.479246 0.483811 0.474268 -0.898826 0.480337 -0.869682 0.484799 -0.901951 0.471988 0.508046 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 8.8964 0.4965 0.4956 0.5151 0.5260 0.5129 8.8541 0.5164 8.8990 0.5208 0.5162 0.5257 8.8988 0.5197 8.8697 0.5152 8.9020 0.5280 0.4920 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 -0.8964 0.5035 0.5044 0.4849 0.4740 0.4871 -0.8541 0.4836 -0.8990 0.4792 0.4838 0.4743 -0.8988 0.4803 -0.8697 0.4848 -0.9020 0.4720 0.5080 1.6907 0.7735 0.7734 0.7517 0.7604 0.7839 1.7274 0.7501 1.6745 0.7929 0.7500 0.7598 1.6758 0.7918 1.6939 0.7521 1.6999 0.7626 0.7698 1.6907 0.7735 0.7734 0.7517 0.7604 0.7839 1.7274 0.7501 1.6745 0.7929 0.7500 0.7598 1.6758 0.7918 1.6939 0.7521 1.6999 0.7626 0.7698 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5354 0.5351 0.5595 0.2384 0.2386 0.7464 0.7605 0.1836 0.5989 0.7520 0.7518 0.2094 0.6424 0.7604 0.1482 0.6421 0.1472 0.7469 0.7594 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005641884 -458.121620862380 -0.74337 0.18061 -0.56276 0.86253 -0.04487 0.81767 0.89874 -0.51862 0.38011 1.06290 2.70169 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:-.0782,-.5501,-1.8252;-.4758,.3221,-1.439;.0135,-1.1888,-1.0162;.2753,1.9876,3.4603;.9486,-1.9759,.5485;-.4625,.423,2.3397;2.2324,-.137,-2.8867;2.1306,.7084,-3.3475;-1.1102,1.4571,-.6761;-1.1444,1.0612,.2292;2.2424,-.7781,-3.611;-2.0297,1.4595,-.9707;.0248,-1.9607,.2716;-.4022,-1.2992,.869;.4363,1.0383,3.5303;.0565,.67,4.3347;-1.0769,.0771,1.6282;-1.9264,-.0348,2.0684;.8475,-.3651,-2.2025; 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 292.5171629649 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 2.686e-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: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:-.0782,-.5501,-1.8252;-.4758,.3221,-1.439;.0135,-1.1888,-1.0162;.2753,1.9876,3.4603;.9486,-1.9759,.5485;-.4625,.423,2.3397;2.2324,-.137,-2.8867;2.1306,.7084,-3.3475;-1.1102,1.4571,-.6761;-1.1444,1.0612,.2292;2.2424,-.7781,-3.611;-2.0297,1.4595,-.9707;.0248,-1.9607,.2716;-.4022,-1.2992,.869;.4363,1.0383,3.5303;.0565,.67,4.3347;-1.0769,.0771,1.6282;-1.9264,-.0348,2.0684;.8475,-.3651,-2.2025; 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 713.5693 GEPOL Surface-area 597.5250 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16587893 292.51716296 -750.68304190 -1202.88388379 452.20084190 -0.13260059 -913.34829290 455.18241397 2.00655444 30.000033678088 30.000033678088 60.000067356175 -30.099644339012 -2.682984249871 -32.782628588883 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 -531.6017 -531.0468 -530.6870 -530.6338 -530.6309 -530.5465 -32.0884 -30.9416 -30.8313 -30.5758 -30.4909 -30.0066 -17.4179 -17.0725 -16.7078 -16.4288 -16.3938 -16.2667 -16.2237 -13.7069 -13.3075 -12.8431 -12.6337 -12.3938 -11.9870 -10.9556 -10.5434 -10.5357 -10.4085 -10.3334 3.0840 3.6083 4.1825 4.6426 5.2302 5.9997 6.1780 6.8303 7.8531 8.5948 9.4856 9.6730 10.0309 20.6390 21.2869 21.9614 23.2997 23.6166 23.7336 24.0725 24.6749 25.3268 25.3781 25.6261 26.1052 26.4194 26.6159 26.9047 27.8677 28.3985 29.4750 30.4910 31.2883 31.4327 31.6180 31.9232 32.1963 32.2764 32.6879 33.4933 34.4661 36.0812 37.5232 38.3660 46.1512 46.5766 46.6852 47.4245 47.7134 47.8683 47.8992 47.9178 47.9609 48.1048 48.1186 48.3772 48.4974 48.7176 48.8496 48.9733 49.1489 49.9582 50.9685 51.3506 52.9597 53.3718 53.6800 64.5625 65.0843 67.8461 68.5207 69.3038 71.8876 72.0574 72.2460 74.1485 74.3034 76.4409 76.9233 78.1526 686.1350 688.7659 691.6524 693.6530 695.3832 697.8299 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 -0.898279 0.503701 0.504015 0.482499 0.474596 0.485189 -0.855900 0.484530 -0.899106 0.479573 0.484516 0.474742 -0.898732 0.480728 -0.867524 0.482170 -0.899285 0.473651 0.508913 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 8.8983 0.4963 0.4960 0.5175 0.5254 0.5148 8.8559 0.5155 8.8991 0.5204 0.5155 0.5253 8.8987 0.5193 8.8675 0.5178 8.8993 0.5263 0.4911 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 -0.8983 0.5037 0.5040 0.4825 0.4746 0.4852 -0.8559 0.4845 -0.8991 0.4796 0.4845 0.4747 -0.8987 0.4807 -0.8675 0.4822 -0.8993 0.4737 0.5089 1.6872 0.7735 0.7729 0.7534 0.7597 0.7869 1.7245 0.7496 1.6746 0.7923 0.7495 0.7593 1.6757 0.7912 1.6959 0.7538 1.7034 0.7606 0.7687 1.6872 0.7735 0.7729 0.7534 0.7597 0.7869 1.7245 0.7496 1.6746 0.7923 0.7495 0.7593 1.6757 0.7912 1.6959 0.7538 1.7034 0.7606 0.7687 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5348 0.5332 0.5591 0.2389 0.2403 0.7501 0.7599 0.1794 0.6061 0.7509 0.7508 0.2086 0.6426 0.7599 0.1475 0.6418 0.1471 0.7504 0.7581 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005600959 -458.124756574035 -0.70464 0.17449 -0.53015 0.95082 -0.05371 0.89711 0.96637 -0.54166 0.42471 1.12527 2.86022 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:-.092,-.5598,-1.8297;-.4729,.3118,-1.43;.0047,-1.1982,-1.023;.3287,2.0171,3.531;.9523,-2.013,.5506;-.5298,.4272,2.3537;2.207,-.1199,-2.8929;2.151,.7256,-3.3536;-1.1099,1.449,-.6881;-1.1579,1.0476,.2143;2.2847,-.7747,-3.6004;-2.0284,1.5076,-.9805;.0345,-1.9675,.2568;-.3922,-1.3103,.8607;.4564,1.0499,3.5353;.1095,.7338,4.39;-1.1007,.0593,1.6228;-1.9682,-.084,2.0213;.825,-.3869,-2.2331; 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 291.6979527113 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 2.658e-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:-.092,-.5598,-1.8297;-.4729,.3118,-1.43;.0047,-1.1982,-1.023;.3287,2.0171,3.531;.9523,-2.013,.5506;-.5298,.4272,2.3537;2.207,-.1199,-2.8929;2.151,.7256,-3.3536;-1.1099,1.449,-.6881;-1.1579,1.0476,.2143;2.2847,-.7747,-3.6004;-2.0284,1.5076,-.9805;.0345,-1.9675,.2568;-.3922,-1.3103,.8607;.4564,1.0499,3.5353;.1095,.7338,4.39;-1.1007,.0593,1.6228;-1.9682,-.084,2.0213;.825,-.3869,-2.2331; 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 1388 GEPOL Volume 714.2975 GEPOL Surface-area 599.2020 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16719218 291.69795271 -749.86514489 -1201.42883754 451.56369265 -0.13016685 -913.31478165 455.14758948 2.00663434 30.000027341594 30.000027341594 60.000054683188 -30.094933290501 -2.682069509822 -32.777002800323 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 -531.5627 -531.0014 -530.7590 -530.6441 -530.6372 -530.5978 -32.0794 -30.9176 -30.7610 -30.5765 -30.4470 -30.0334 -17.4766 -17.0803 -16.4808 -16.4324 -16.3287 -16.2429 -16.2290 -13.7210 -13.2689 -12.8066 -12.6701 -12.4009 -11.9816 -10.9412 -10.5488 -10.5423 -10.4252 -10.3682 3.0707 3.6076 4.1284 4.6286 5.1719 6.0304 6.0374 6.8671 7.7872 8.5622 9.3989 9.7506 10.0486 20.5688 21.3909 21.9541 23.1773 23.5131 23.7431 24.0577 24.7054 25.2831 25.4270 25.8404 26.1997 26.3716 26.7631 26.8965 27.7855 28.3422 29.3972 30.2842 31.3464 31.4787 31.6102 31.7315 32.1093 32.1699 32.6935 33.3425 34.3619 36.1463 37.2959 38.2429 46.0206 46.5463 46.7263 47.4952 47.7550 47.8266 47.9093 47.9221 47.9870 48.0966 48.1649 48.3568 48.5127 48.6838 48.8080 48.9119 49.2664 49.9961 51.0905 51.3621 53.0346 53.3957 53.7254 64.5913 64.7473 67.8287 68.5548 69.3580 71.8530 72.0618 72.4120 73.9878 74.1260 75.5911 77.3132 78.4520 685.9988 688.6855 691.5143 693.6556 695.1998 697.9326 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 -0.900537 0.504156 0.504853 0.478169 0.475522 0.482924 -0.857288 0.485179 -0.899054 0.479824 0.485325 0.475658 -0.898664 0.480659 -0.864963 0.478034 -0.895310 0.475623 0.509890 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 8.9005 0.4958 0.4951 0.5218 0.5245 0.5171 8.8573 0.5148 8.8991 0.5202 0.5147 0.5243 8.8987 0.5193 8.8650 0.5220 8.8953 0.5244 0.4901 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 -0.9005 0.5042 0.5049 0.4782 0.4755 0.4829 -0.8573 0.4852 -0.8991 0.4798 0.4853 0.4757 -0.8987 0.4807 -0.8650 0.4780 -0.8953 0.4756 0.5099 1.6840 0.7725 0.7716 0.7564 0.7592 0.7899 1.7222 0.7494 1.6737 0.7915 0.7491 0.7589 1.6750 0.7908 1.6965 0.7566 1.7074 0.7587 0.7682 1.6840 0.7725 0.7716 0.7564 0.7592 0.7899 1.7222 0.7494 1.6737 0.7915 0.7491 0.7589 1.6750 0.7908 1.6965 0.7566 1.7074 0.7587 0.7682 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5342 0.5327 0.5582 0.2383 0.2395 0.7561 0.7592 0.1702 0.6180 0.7500 0.7498 0.2084 0.6437 0.7591 0.1455 0.6432 0.1453 0.7562 0.7566 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005546848 -458.126423318210 -0.61838 0.16873 -0.44964 0.98668 -0.07571 0.91097 1.06515 -0.59174 0.47341 1.12078 2.84881 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:-.0933,-.568,-1.8412;-.511,.2985,-1.4597;.0197,-1.1975,-1.0263;.3313,2.0117,3.5362;.9484,-2.03,.5498;-.5387,.4282,2.3644;2.2034,-.127,-2.897;2.1693,.7265,-3.3481;-1.1034,1.4394,-.6845;-1.1647,1.0396,.2173;2.2926,-.7722,-3.6071;-2.0203,1.5289,-.9792;.0322,-1.9672,.2534;-.388,-1.3119,.8625;.4679,1.0556,3.5476;.1059,.7644,4.3996;-1.1004,.0579,1.6348;-1.9696,-.0988,2.0226;.8202,-.3632,-2.24; 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 291.3839021141 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 2.672e-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 0.026 sec Total time needed 0.031 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:-.0933,-.568,-1.8412;-.511,.2985,-1.4597;.0197,-1.1975,-1.0263;.3313,2.0117,3.5362;.9484,-2.03,.5498;-.5387,.4282,2.3644;2.2034,-.127,-2.897;2.1693,.7265,-3.3481;-1.1034,1.4394,-.6845;-1.1647,1.0396,.2173;2.2926,-.7722,-3.6071;-2.0203,1.5289,-.9792;.0322,-1.9672,.2534;-.388,-1.3119,.8625;.4679,1.0556,3.5476;.1059,.7644,4.3996;-1.1004,.0579,1.6348;-1.9696,-.0988,2.0226;.8202,-.3632,-2.24; 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 1391 GEPOL Volume 714.8055 GEPOL Surface-area 599.6566 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16745824 291.38390211 -749.55136035 -1200.82469600 451.27333565 -0.12988007 -913.34597497 455.17851673 2.00656653 30.000023712678 30.000023712678 60.000047425356 -30.098724446407 -2.682140895549 -32.780865341957 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 -531.5367 -531.0059 -530.7389 -530.6571 -530.6411 -530.6138 -32.0344 -30.9343 -30.8008 -30.5770 -30.4921 -30.0712 -17.4394 -17.0594 -16.5050 -16.4414 -16.3790 -16.2535 -16.2326 -13.7221 -13.2527 -12.7982 -12.7160 -12.4046 -11.9847 -10.9431 -10.5550 -10.5471 -10.4419 -10.3870 3.0877 3.6308 4.1559 4.6167 5.1723 6.0491 6.1039 6.8431 7.7812 8.5307 9.3936 9.7103 10.0364 20.6029 21.4595 21.9265 23.0986 23.4944 23.6719 24.0792 24.7392 25.2969 25.4618 25.9103 26.2927 26.3686 26.8221 26.9966 27.7579 28.3346 29.3924 30.3061 31.3024 31.4446 31.5791 31.7240 32.0908 32.1375 32.6686 33.3248 34.2763 36.0480 37.3870 38.2771 46.0150 46.5948 46.7323 47.5012 47.7246 47.7812 47.8903 47.9051 47.9570 48.0893 48.1566 48.3320 48.5238 48.7068 48.7787 48.8886 49.3184 49.9995 51.0505 51.3126 53.0742 53.3769 53.7242 64.8070 64.8169 67.8587 68.5910 69.3683 72.0415 72.0994 72.2221 73.9603 74.0726 75.5212 77.2888 78.3212 686.0207 688.6675 691.4948 693.5865 695.1289 697.8680 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 -0.900978 0.504392 0.504814 0.476864 0.475989 0.482539 -0.857667 0.485602 -0.898589 0.479639 0.485470 0.475860 -0.898179 0.480740 -0.865148 0.476896 -0.894581 0.476244 0.510093 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 8.9010 0.4956 0.4952 0.5231 0.5240 0.5175 8.8577 0.5144 8.8986 0.5204 0.5145 0.5241 8.8982 0.5193 8.8651 0.5231 8.8946 0.5238 0.4899 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 -0.9010 0.5044 0.5048 0.4769 0.4760 0.4825 -0.8577 0.4856 -0.8986 0.4796 0.4855 0.4759 -0.8982 0.4807 -0.8651 0.4769 -0.8946 0.4762 0.5101 1.6836 0.7723 0.7709 0.7571 0.7588 0.7907 1.7215 0.7490 1.6747 0.7917 0.7490 0.7587 1.6754 0.7906 1.6957 0.7573 1.7073 0.7581 0.7673 1.6836 0.7723 0.7709 0.7571 0.7588 0.7907 1.7215 0.7490 1.6747 0.7917 0.7490 0.7587 1.6754 0.7906 1.6957 0.7573 1.7073 0.7581 0.7673 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5343 0.5322 0.5576 0.2382 0.2392 0.7578 0.7588 0.1667 0.6222 0.7497 0.7496 0.2081 0.6450 0.7589 0.1443 0.6445 0.1439 0.7579 0.7561 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005527145 -458.126901773569 -0.64745 0.16214 -0.48532 1.03990 -0.08200 0.95791 1.04178 -0.61068 0.43110 1.15714 2.94120 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:-.0999,-.5677,-1.8426;-.4968,.3008,-1.4478;.0119,-1.2018,-1.0314;.3256,2.0099,3.5473;.9445,-2.0377,.5409;-.5348,.4347,2.3631;2.1964,-.1214,-2.895;2.166,.7278,-3.3498;-1.1068,1.4404,-.6889;-1.1614,1.0443,.2135;2.3077,-.7688,-3.6036;-2.0192,1.5201,-.9811;.0278,-1.9687,.2508;-.3849,-1.3125,.8621;.4737,1.0598,3.5568;.0976,.7686,4.393;-1.0965,.0623,1.6395;-1.962,-.0998,2.0279;.8126,-.3756,-2.2493; 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 291.3644734592 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 2.658e-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 0.008 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: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:-.0999,-.5677,-1.8426;-.4968,.3008,-1.4478;.0119,-1.2018,-1.0314;.3256,2.0099,3.5473;.9445,-2.0377,.5409;-.5348,.4347,2.3631;2.1964,-.1214,-2.895;2.166,.7278,-3.3498;-1.1068,1.4404,-.6889;-1.1614,1.0443,.2135;2.3077,-.7688,-3.6036;-2.0192,1.5201,-.9811;.0278,-1.9687,.2508;-.3849,-1.3125,.8621;.4737,1.0598,3.5568;.0976,.7686,4.393;-1.0965,.0623,1.6395;-1.962,-.0998,2.0279;.8126,-.3756,-2.2493; 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 1388 GEPOL Volume 714.0598 GEPOL Surface-area 599.1562 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16745903 291.36447346 -749.53193249 -1200.72193781 451.19000533 -0.12992625 -913.38244188 455.21498286 2.00648589 30.000021923610 30.000021923610 60.000043847221 -30.104264123534 -2.682443841435 -32.786707964968 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 -531.5465 -531.0050 -530.6670 -530.6533 -530.6232 -530.5841 -32.0529 -30.9422 -30.8288 -30.6065 -30.5314 -30.1048 -17.4622 -17.0636 -16.4922 -16.4671 -16.4098 -16.2832 -16.2651 -13.7343 -13.2563 -12.7990 -12.7323 -12.4108 -12.0010 -10.9448 -10.5592 -10.5536 -10.4412 -10.3925 3.1083 3.6444 4.1950 4.6414 5.2061 6.0442 6.1819 6.8690 7.7860 8.5249 9.4073 9.7245 10.0608 20.5696 21.4602 21.9484 23.1035 23.5178 23.7005 24.0842 24.7757 25.3065 25.4852 25.9530 26.3596 26.3809 26.8331 27.0515 27.8072 28.3567 29.3913 30.3315 31.3325 31.4668 31.6181 31.7399 32.0626 32.1747 32.7095 33.3514 34.2980 36.1059 37.3842 38.2422 46.0401 46.5735 46.7342 47.4953 47.6748 47.7773 47.8877 47.9008 47.9513 48.0687 48.1457 48.3149 48.5193 48.6809 48.7521 48.8883 49.3008 49.9842 51.0858 51.3366 53.0993 53.4149 53.7561 64.8375 65.0150 67.8839 68.6099 69.4297 72.0703 72.2461 72.5008 73.9753 74.0759 75.5492 77.4034 78.3719 686.0853 688.7058 691.5130 693.5780 695.1061 697.9045 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 -0.901126 0.504427 0.504994 0.475931 0.476089 0.481827 -0.857642 0.485439 -0.897761 0.479615 0.485625 0.475941 -0.897731 0.480473 -0.864289 0.475732 -0.893848 0.475994 0.510311 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 8.9011 0.4956 0.4950 0.5241 0.5239 0.5182 8.8576 0.5146 8.8978 0.5204 0.5144 0.5241 8.8977 0.5195 8.8643 0.5243 8.8938 0.5240 0.4897 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 -0.9011 0.5044 0.5050 0.4759 0.4761 0.4818 -0.8576 0.4854 -0.8978 0.4796 0.4856 0.4759 -0.8977 0.4805 -0.8643 0.4757 -0.8938 0.4760 0.5103 1.6836 0.7721 0.7708 0.7578 0.7587 0.7918 1.7216 0.7491 1.6755 0.7917 0.7489 0.7585 1.6758 0.7909 1.6963 0.7581 1.7075 0.7583 0.7674 1.6836 0.7721 0.7708 0.7578 0.7587 0.7918 1.7216 0.7491 1.6755 0.7917 0.7489 0.7585 1.6758 0.7909 1.6963 0.7581 1.7075 0.7583 0.7674 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5342 0.5327 0.5575 0.2380 0.2386 0.7590 0.7587 0.1652 0.6249 0.7498 0.7496 0.2082 0.6464 0.7588 0.1430 0.6458 0.1429 0.7592 0.7564 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005525020 -458.127048133572 -0.61716 0.15875 -0.45841 1.00291 -0.08715 0.91576 1.02240 -0.62507 0.39734 1.09847 2.79208 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:-.0998,-.5715,-1.8467;-.4976,.2975,-1.4536;.006,-1.2051,-1.0351;.327,2.0155,3.5549;.9473,-2.0394,.5372;-.536,.4337,2.3637;2.198,-.1223,-2.8951;2.1681,.7302,-3.3442;-1.1036,1.4364,-.6902;-1.1632,1.0414,.2121;2.2995,-.7653,-3.604;-2.0188,1.533,-.9819;.0303,-1.9699,.2488;-.3811,-1.3142,.8609;.4713,1.0635,3.5601;.0976,.7749,4.3985;-1.0966,.0604,1.6401;-1.9619,-.1039,2.0284;.8149,-.3803,-2.2487; 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 291.2523081750 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 2.658e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N: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:-.0998,-.5715,-1.8467;-.4976,.2975,-1.4536;.006,-1.2051,-1.0351;.327,2.0155,3.5549;.9473,-2.0394,.5372;-.536,.4337,2.3637;2.198,-.1223,-2.8951;2.1681,.7302,-3.3442;-1.1036,1.4364,-.6902;-1.1632,1.0414,.2121;2.2995,-.7653,-3.604;-2.0188,1.533,-.9819;.0303,-1.9699,.2488;-.3811,-1.3142,.8609;.4713,1.0635,3.5601;.0976,.7749,4.3985;-1.0966,.0604,1.6401;-1.9619,-.1039,2.0284;.8149,-.3803,-2.2487; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1389 GEPOL Volume 714.3593 GEPOL Surface-area 599.5434 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -458.16745116 291.25230818 -749.41975934 -1200.52240704 451.10264770 -0.12971563 -913.39011083 455.22265967 2.00646890 30.000022186307 30.000022186307 60.000044372613 -30.104669195979 -2.682375707347 -32.787044903326 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 -531.5547 -530.9999 -530.6888 -530.6586 -530.6459 -530.5935 -32.0579 -30.9542 -30.8317 -30.5979 -30.5285 -30.1034 -17.4685 -17.0680 -16.5249 -16.4602 -16.4076 -16.2707 -16.2520 -13.7370 -13.2538 -12.7954 -12.7419 -12.4152 -12.0002 -10.9483 -10.5598 -10.5560 -10.4450 -10.3943 3.1049 3.6516 4.1875 4.6258 5.1939 6.0651 6.1716 6.8620 7.7789 8.5146 9.3945 9.7236 10.0595 20.5703 21.4624 21.9500 23.0808 23.5201 23.7059 24.0911 24.7818 25.2810 25.4907 25.9543 26.3508 26.3839 26.8325 27.0641 27.7993 28.3504 29.3827 30.3113 31.3177 31.4623 31.6115 31.7286 32.0659 32.1522 32.6960 33.3556 34.2838 36.0665 37.3971 38.2351 46.0264 46.5694 46.7315 47.4915 47.6723 47.7796 47.8772 47.9026 47.9518 48.0710 48.1547 48.3198 48.5144 48.6689 48.7465 48.8729 49.3055 49.9770 51.1063 51.3429 53.1068 53.4187 53.7620 64.8794 64.9937 67.8440 68.5927 69.3842 72.1595 72.2238 72.4555 73.9251 74.0548 75.5052 77.4081 78.3881 686.0666 688.6950 691.4902 693.5491 695.0763 697.8851 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 -0.901123 0.504708 0.505118 0.476013 0.476182 0.481819 -0.857673 0.485630 -0.898295 0.479693 0.485399 0.476425 -0.897878 0.480472 -0.864835 0.475790 -0.893917 0.476055 0.510417 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 8.9011 0.4953 0.4949 0.5240 0.5238 0.5182 8.8577 0.5144 8.8983 0.5203 0.5146 0.5236 8.8979 0.5195 8.8648 0.5242 8.8939 0.5239 0.4896 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 -0.9011 0.5047 0.5051 0.4760 0.4762 0.4818 -0.8577 0.4856 -0.8983 0.4797 0.4854 0.4764 -0.8979 0.4805 -0.8648 0.4758 -0.8939 0.4761 0.5104 1.6839 0.7718 0.7708 0.7577 0.7586 0.7918 1.7215 0.7490 1.6747 0.7916 0.7490 0.7583 1.6756 0.7909 1.6956 0.7580 1.7072 0.7583 0.7672 1.6839 0.7718 0.7708 0.7577 0.7586 0.7918 1.7215 0.7490 1.6747 0.7916 0.7490 0.7583 1.6756 0.7909 1.6956 0.7580 1.7072 0.7583 0.7672 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5343 0.5331 0.5574 0.2376 0.2382 0.7591 0.7586 0.1645 0.6256 0.7497 0.7497 0.2081 0.6465 0.7584 0.1427 0.6461 0.1426 0.7592 0.7564 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005519611 -458.127073292578 -0.63015 0.15728 -0.47287 1.02437 -0.08685 0.93752 1.03207 -0.63017 0.40190 1.12431 2.85777 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:-.1027,-.5723,-1.8489;-.5017,.2968,-1.4563;.0044,-1.2057,-1.0372;.3292,2.0176,3.5564;.9463,-2.0428,.534;-.535,.4313,2.3657;2.1957,-.1201,-2.8934;2.166,.7303,-3.3464;-1.1029,1.437,-.6909;-1.1593,1.0433,.2118;2.3089,-.7661,-3.6021;-2.0181,1.5307,-.9809;.0288,-1.9714,.247;-.3805,-1.3154,.8598;.4699,1.0649,3.5633;.0967,.7801,4.4047;-1.0952,.0601,1.6403;-1.9612,-.1046,2.0283;.8122,-.3792,-2.2501; 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 291.1640715113 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 2.660e-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:-.1027,-.5723,-1.8489;-.5017,.2968,-1.4563;.0044,-1.2057,-1.0372;.3292,2.0176,3.5564;.9463,-2.0428,.534;-.535,.4313,2.3657;2.1957,-.1201,-2.8934;2.166,.7303,-3.3464;-1.1029,1.437,-.6909;-1.1593,1.0433,.2118;2.3089,-.7661,-3.6021;-2.0181,1.5307,-.9809;.0288,-1.9714,.247;-.3805,-1.3154,.8598;.4699,1.0649,3.5633;.0967,.7801,4.4047;-1.0952,.0601,1.6403;-1.9612,-.1046,2.0283;.8122,-.3792,-2.2501; 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 1388 GEPOL Volume 714.5859 GEPOL Surface-area 599.7755 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16745965 291.16407151 -749.33153116 -1200.35547978 451.02394862 -0.12962663 -913.37556587 455.20810622 2.00650110 30.000021091638 30.000021091638 60.000042183277 -30.103008622203 -2.682222815255 -32.785231437458 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 -531.5522 -530.9941 -530.6864 -530.6557 -530.6520 -530.5911 -32.0534 -30.9367 -30.8179 -30.6013 -30.5237 -30.1011 -17.4614 -17.0651 -16.4955 -16.4638 -16.3991 -16.2685 -16.2424 -13.7377 -13.2538 -12.7956 -12.7384 -12.4103 -11.9983 -10.9415 -10.5613 -10.5541 -10.4444 -10.3910 3.1019 3.6437 4.1813 4.6255 5.1903 6.0500 6.1638 6.8595 7.7740 8.5117 9.3881 9.7173 10.0558 20.5696 21.4644 21.9514 23.0769 23.5195 23.7042 24.0775 24.7833 25.2812 25.4896 25.9541 26.3493 26.3824 26.8281 27.0611 27.8002 28.3532 29.3799 30.3041 31.3123 31.4539 31.6101 31.7208 32.0539 32.1527 32.6995 33.3462 34.2803 36.0627 37.3853 38.2378 46.0196 46.5748 46.7303 47.5028 47.6798 47.7817 47.8898 47.9018 47.9520 48.0679 48.1631 48.3271 48.5162 48.6700 48.7436 48.8711 49.3059 49.9676 51.1035 51.3424 53.1110 53.4210 53.7659 64.8467 64.9749 67.8327 68.5817 69.3746 72.0903 72.1995 72.4187 73.9292 74.0507 75.4786 77.4122 78.3644 686.0604 688.6882 691.4860 693.5408 695.0657 697.8815 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 -0.901002 0.504692 0.505079 0.475811 0.476169 0.481675 -0.857408 0.485403 -0.898224 0.479669 0.485572 0.476411 -0.897755 0.480337 -0.864743 0.475776 -0.893778 0.475974 0.510344 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 8.9010 0.4953 0.4949 0.5242 0.5238 0.5183 8.8574 0.5146 8.8982 0.5203 0.5144 0.5236 8.8978 0.5197 8.8647 0.5242 8.8938 0.5240 0.4897 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 -0.9010 0.5047 0.5051 0.4758 0.4762 0.4817 -0.8574 0.4854 -0.8982 0.4797 0.4856 0.4764 -0.8978 0.4803 -0.8647 0.4758 -0.8938 0.4760 0.5103 1.6842 0.7717 0.7709 0.7579 0.7586 0.7919 1.7219 0.7492 1.6748 0.7917 0.7489 0.7582 1.6757 0.7911 1.6955 0.7580 1.7074 0.7584 0.7673 1.6842 0.7717 0.7709 0.7579 0.7586 0.7919 1.7219 0.7492 1.6748 0.7917 0.7489 0.7582 1.6757 0.7911 1.6955 0.7580 1.7074 0.7584 0.7673 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5344 0.5333 0.5573 0.2375 0.2381 0.7592 0.7587 0.1642 0.6260 0.7498 0.7496 0.2083 0.6467 0.7584 0.1426 0.6464 0.1424 0.7592 0.7565 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005516689 -458.127087943336 -0.61431 0.15851 -0.45580 1.02008 -0.08830 0.93179 1.03113 -0.63313 0.39800 1.11103 2.82401 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:-.1039,-.5721,-1.8507;-.5007,.2968,-1.4554;.0041,-1.207,-1.0403;.3273,2.0202,3.5587;.9453,-2.0458,.5296;-.5314,.4326,2.3661;2.1963,-.1221,-2.893;2.1666,.7311,-3.342;-1.1026,1.4376,-.6919;-1.1576,1.0439,.2107;2.305,-.7644,-3.6037;-2.0165,1.5267,-.9826;.0271,-1.9736,.2446;-.3802,-1.3173,.8582;.4679,1.0678,3.568;.0927,.7834,4.4086;-1.0919,.06,1.6412;-1.9571,-.1047,2.0308;.8115,-.3785,-2.2515; 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 291.0969027188 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 2.661e-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:-.1039,-.5721,-1.8507;-.5007,.2968,-1.4554;.0041,-1.207,-1.0403;.3273,2.0202,3.5587;.9453,-2.0458,.5296;-.5314,.4326,2.3661;2.1963,-.1221,-2.893;2.1666,.7311,-3.342;-1.1026,1.4376,-.6919;-1.1576,1.0439,.2107;2.305,-.7644,-3.6037;-2.0165,1.5267,-.9826;.0271,-1.9736,.2446;-.3802,-1.3173,.8582;.4679,1.0678,3.568;.0927,.7834,4.4086;-1.0919,.06,1.6412;-1.9571,-.1047,2.0308;.8115,-.3785,-2.2515; 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 1388 GEPOL Volume 714.5605 GEPOL Surface-area 599.8032 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16745162 291.09690272 -749.26435434 -1200.21507987 450.95072553 -0.12969971 -913.38283972 455.21538810 2.00648498 30.000020960333 30.000020960333 60.000041920666 -30.103701322189 -2.682225633242 -32.785926955432 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 -531.5577 -531.0038 -530.6889 -530.6570 -530.6537 -530.5912 -32.0568 -30.9447 -30.8209 -30.6086 -30.5274 -30.1039 -17.4566 -17.0655 -16.5076 -16.4704 -16.3956 -16.2714 -16.2501 -13.7387 -13.2581 -12.7983 -12.7381 -12.4155 -12.0025 -10.9471 -10.5649 -10.5555 -10.4450 -10.3921 3.1014 3.6435 4.1829 4.6299 5.1928 6.0525 6.1651 6.8598 7.7684 8.5071 9.3803 9.7122 10.0468 20.5737 21.4662 21.9553 23.0820 23.5201 23.7073 24.0750 24.7918 25.2907 25.4872 25.9550 26.3517 26.3805 26.8255 27.0576 27.8044 28.3500 29.3876 30.2992 31.3112 31.4465 31.6140 31.7132 32.0490 32.1545 32.7036 33.3490 34.2839 36.0615 37.3919 38.2342 46.0185 46.5718 46.7266 47.4947 47.6812 47.7815 47.8837 47.8962 47.9475 48.0629 48.1640 48.3264 48.5138 48.6660 48.7368 48.8673 49.2950 49.9559 51.1032 51.3357 53.1127 53.4231 53.7714 64.8518 64.9751 67.8331 68.5740 69.3710 72.1014 72.2061 72.4290 73.9208 74.0428 75.4710 77.3906 78.3475 686.0587 688.6823 691.4778 693.5318 695.0523 697.8790 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 -0.900884 0.504656 0.505039 0.475856 0.476161 0.481603 -0.857564 0.485615 -0.897954 0.479668 0.485559 0.476417 -0.897703 0.480258 -0.864870 0.475775 -0.893848 0.475856 0.510362 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 8.9009 0.4953 0.4950 0.5241 0.5238 0.5184 8.8576 0.5144 8.8980 0.5203 0.5144 0.5236 8.8977 0.5197 8.8649 0.5242 8.8938 0.5241 0.4896 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 -0.9009 0.5047 0.5050 0.4759 0.4762 0.4816 -0.8576 0.4856 -0.8980 0.4797 0.4856 0.4764 -0.8977 0.4803 -0.8649 0.4758 -0.8938 0.4759 0.5104 1.6844 0.7717 0.7709 0.7579 0.7586 0.7919 1.7218 0.7490 1.6752 0.7918 0.7489 0.7582 1.6757 0.7912 1.6953 0.7581 1.7072 0.7585 0.7672 1.6844 0.7717 0.7709 0.7579 0.7586 0.7919 1.7218 0.7490 1.6752 0.7918 0.7489 0.7582 1.6757 0.7912 1.6953 0.7581 1.7072 0.7585 0.7672 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5343 0.5336 0.5572 0.2376 0.2378 0.7591 0.7587 0.1640 0.6263 0.7496 0.7496 0.2084 0.6471 0.7584 0.1423 0.6467 0.1422 0.7592 0.7566 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005515546 -458.127096902034 -0.61213 0.15806 -0.45407 1.02187 -0.08725 0.93461 1.02896 -0.63648 0.39248 1.11073 2.82325 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:-.1039,-.5721,-1.8507;-.5007,.2968,-1.4554;.0041,-1.207,-1.0403;.3273,2.0202,3.5587;.9453,-2.0458,.5296;-.5314,.4326,2.3661;2.1963,-.1221,-2.893;2.1666,.7311,-3.342;-1.1026,1.4376,-.6919;-1.1576,1.0439,.2107;2.305,-.7644,-3.6037;-2.0165,1.5267,-.9826;.0271,-1.9736,.2446;-.3802,-1.3173,.8582;.4679,1.0678,3.568;.0927,.7834,4.4086;-1.0919,.06,1.6412;-1.9571,-.1047,2.0308;.8115,-.3785,-2.2515; 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 291.0969027188 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 2.661e-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: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:-.1039,-.5721,-1.8507;-.5007,.2968,-1.4554;.0041,-1.207,-1.0403;.3273,2.0202,3.5587;.9453,-2.0458,.5296;-.5314,.4326,2.3661;2.1963,-.1221,-2.893;2.1666,.7311,-3.342;-1.1026,1.4376,-.6919;-1.1576,1.0439,.2107;2.305,-.7644,-3.6037;-2.0165,1.5267,-.9826;.0271,-1.9736,.2446;-.3802,-1.3173,.8582;.4679,1.0678,3.568;.0927,.7834,4.4086;-1.0919,.06,1.6412;-1.9571,-.1047,2.0308;.8115,-.3785,-2.2515; 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 1388 GEPOL Volume 714.5605 GEPOL Surface-area 599.8032 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16742871 291.09690272 -749.26433143 -1200.21377581 450.94944437 -0.12969925 -913.38134770 455.21391899 2.00648818 30.000020960237 30.000020960237 60.000041920474 -30.103659061849 -2.682224086109 -32.785883147959 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 -531.5573 -530.9980 -530.6856 -530.6570 -530.6487 -530.5913 -32.0563 -30.9429 -30.8196 -30.6074 -30.5263 -30.1032 -17.4562 -17.0652 -16.5058 -16.4694 -16.3952 -16.2707 -16.2489 -13.7379 -13.2573 -12.7973 -12.7371 -12.4146 -12.0018 -10.9453 -10.5634 -10.5550 -10.4445 -10.3914 3.1018 3.6442 4.1835 4.6305 5.1932 6.0535 6.1657 6.8602 7.7687 8.5075 9.3808 9.7126 10.0473 20.5741 21.4665 21.9557 23.0825 23.5207 23.7078 24.0756 24.7923 25.2918 25.4882 25.9555 26.3524 26.3815 26.8262 27.0582 27.8051 28.3506 29.3881 30.2996 31.3123 31.4477 31.6149 31.7143 32.0498 32.1556 32.7043 33.3496 34.2845 36.0619 37.3926 38.2345 46.0192 46.5723 46.7269 47.4962 47.6822 47.7821 47.8849 47.8971 47.9485 48.0637 48.1647 48.3270 48.5153 48.6667 48.7373 48.8683 49.2958 49.9562 51.1037 51.3365 53.1134 53.4238 53.7720 64.8533 64.9761 67.8338 68.5744 69.3716 72.1029 72.2068 72.4299 73.9219 74.0430 75.4714 77.3911 78.3479 686.0608 688.6859 691.4809 693.5340 695.0530 697.8800 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 -0.900891 0.504644 0.505034 0.475843 0.476160 0.481595 -0.857487 0.485579 -0.897887 0.479640 0.485543 0.476416 -0.897697 0.480250 -0.864830 0.475749 -0.893851 0.475845 0.510345 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 8.9009 0.4954 0.4950 0.5242 0.5238 0.5184 8.8575 0.5144 8.8979 0.5204 0.5145 0.5236 8.8977 0.5198 8.8648 0.5243 8.8939 0.5242 0.4897 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 -0.9009 0.5046 0.5050 0.4758 0.4762 0.4816 -0.8575 0.4856 -0.8979 0.4796 0.4855 0.4764 -0.8977 0.4802 -0.8648 0.4757 -0.8939 0.4758 0.5103 1.6844 0.7717 0.7709 0.7579 0.7586 0.7919 1.7219 0.7491 1.6753 0.7918 0.7489 0.7582 1.6757 0.7912 1.6954 0.7581 1.7072 0.7585 0.7672 1.6844 0.7717 0.7709 0.7579 0.7586 0.7919 1.7219 0.7491 1.6753 0.7918 0.7489 0.7582 1.6757 0.7912 1.6954 0.7581 1.7072 0.7585 0.7672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5343 0.5336 0.5571 0.2376 0.2378 0.7592 0.7587 0.1640 0.6263 0.7497 0.7496 0.2084 0.6471 0.7584 0.1423 0.6467 0.1422 0.7592 0.7566 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 14 5 16 6 7 6 10 6 18 8 9 8 11 9 16 12 13 13 16 14 15 16 17 -0.005515546 -458.127073996413 -0.61213 0.15802 -0.45410 1.02187 -0.08724 0.93463 1.02896 -0.63666 0.39230 1.11069 2.82315