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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9807,1.1392,1.6525;1.3744,.2533,1.8078;.0178,1.001,1.7152;-2.2637,.813,2.5069;-1.8187,-.7766,.439;3.2979,-1.0484,-.901;1.9901,-1.4137,1.9778;1.6341,-1.8009,2.7765;-2.7179,2.3924,-.2415;-2.1944,1.9518,-.9451;1.5054,-1.8419,1.2451;-3.6191,2.0819,-.3698;-1.7234,-1.2725,-.3909;-1.551,-.5713,-1.0517;-1.7756,.7122,1.6852;-2.1534,1.3786,1.0666;2.6253,-1.0932,-1.5853;1.9288,-1.6448,-1.1802;-1.136,.9424,-1.9245;-1.1336,.9725,-2.8872;-.1931,1.098,-1.6418;.6648,-2.4283,-.1872;-.2405,-2.0341,-.2615;.5564,-3.3755,-.3194;1.3325,1.3272,-1.0552;1.22,1.2847,-.0763;1.8055,.5046,-1.2894; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.4412351135 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 3.093e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.024 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9807,1.1392,1.6525;1.3744,.2533,1.8078;.0178,1.001,1.7152;-2.2637,.813,2.5069;-1.8187,-.7766,.439;3.2979,-1.0484,-.901;1.9901,-1.4137,1.9778;1.6341,-1.8009,2.7765;-2.7179,2.3924,-.2415;-2.1944,1.9518,-.9451;1.5054,-1.8419,1.2451;-3.6191,2.0819,-.3698;-1.7234,-1.2725,-.3909;-1.551,-.5713,-1.0517;-1.7756,.7122,1.6852;-2.1534,1.3786,1.0666;2.6253,-1.0932,-1.5853;1.9288,-1.6448,-1.1802;-1.136,.9424,-1.9245;-1.1336,.9725,-2.8872;-.1931,1.098,-1.6418;.6648,-2.4283,-.1872;-.2405,-2.0341,-.2615;.5564,-3.3755,-.3194;1.3325,1.3272,-1.0552;1.22,1.2847,-.0763;1.8055,.5046,-1.2894; 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 1961 GEPOL Volume 1041.5529 GEPOL Surface-area 827.1453 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59162928 604.44123511 -1291.03286439 -2151.49869800 860.46583360 -0.07452209 -1368.89753301 682.30590373 2.00628124 45.000016689999 45.000016689999 90.000033379998 -45.106387631854 -4.023784267921 -49.130171899775 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3051 -530.2564 -530.2534 -530.1096 -530.0552 -530.0222 -529.9810 -529.7165 -529.6496 -30.5638 -30.3855 -30.2012 -30.0704 -30.0405 -29.9237 -29.6367 -29.5551 -29.2699 -16.2522 -16.1620 -16.0796 -16.0086 -15.8492 -15.7977 -15.6798 -15.6202 -15.5825 -13.4130 -13.0698 -12.9256 -12.4039 -12.3027 -12.1015 -11.8630 -11.7006 -11.3030 -10.2011 -10.1785 -10.1547 -9.9868 -9.9391 -9.9161 -9.8961 -9.7347 -9.6199 2.8271 3.7557 4.5033 4.9024 5.1429 5.1539 6.0988 6.4442 7.3397 7.9740 8.3197 8.5572 8.8388 9.3354 9.5059 9.8708 10.0171 10.1952 21.9602 22.5867 22.9551 23.2518 23.5184 23.7449 23.9636 24.1948 24.6707 24.9786 25.3373 25.6269 25.9692 26.3406 26.6188 26.6990 26.8792 27.5881 27.7698 27.9522 28.0137 28.7477 29.0843 29.4426 30.0654 30.4829 30.7622 31.1577 31.4537 31.5275 32.3418 32.5094 32.6475 33.0036 33.0985 33.2821 33.7324 34.1435 34.6585 35.3590 36.3663 36.6345 38.6874 40.0249 40.2425 47.0970 47.4840 47.7351 48.0936 48.2123 48.3015 48.3785 48.4217 48.4605 48.5320 48.5427 48.5726 48.7145 48.7511 48.7935 48.8243 48.8766 48.9143 49.0138 49.0984 49.1557 49.2806 49.3692 49.5546 50.6187 50.7901 51.0804 52.7107 53.1467 53.2626 53.8236 53.8787 54.2605 54.8056 55.1853 56.3080 67.9515 68.2525 68.5129 69.1138 69.5386 69.8164 70.0769 70.7979 72.0201 73.5286 74.0762 74.3765 74.5132 74.8567 75.2562 75.7999 76.3096 76.3755 687.5949 688.9067 689.4373 693.1590 693.5207 695.2014 695.6149 696.1050 696.9202 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.954178 0.448351 0.450043 0.467446 0.452130 0.456448 -0.916184 0.458485 -0.911318 0.465665 0.464115 0.460270 -0.934186 0.458286 -0.898355 0.464114 -0.911159 0.462670 -0.904992 0.468662 0.471969 -0.903029 0.474136 0.469825 -0.955444 0.449430 0.446803 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9542 0.5516 0.5500 0.5326 0.5479 0.5436 8.9162 0.5415 8.9113 0.5343 0.5359 0.5397 8.9342 0.5417 8.8984 0.5359 8.9112 0.5373 8.9050 0.5313 0.5280 8.9030 0.5259 0.5302 8.9554 0.5506 0.5532 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9542 0.4484 0.4500 0.4674 0.4521 0.4564 -0.9162 0.4585 -0.9113 0.4657 0.4641 0.4603 -0.9342 0.4583 -0.8984 0.4641 -0.9112 0.4627 -0.9050 0.4687 0.4720 -0.9030 0.4741 0.4698 -0.9554 0.4494 0.4468 1.5828 0.8263 0.8215 0.7666 0.8142 0.7766 1.6221 0.7747 1.6331 0.8055 0.8078 0.7727 1.6147 0.8135 1.6792 0.8091 1.6299 0.8087 1.6827 0.7657 0.8042 1.6843 0.8025 0.7641 1.5843 0.8281 0.8278 1.5828 0.8263 0.8215 0.7666 0.8142 0.7766 1.6221 0.7747 1.6331 0.8055 0.8078 0.7727 1.6147 0.8135 1.6792 0.8091 1.6299 0.8087 1.6827 0.7657 0.8042 1.6843 0.8025 0.7641 1.5843 0.8281 0.8278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6784 0.6904 0.1680 0.1478 0.1298 0.7647 0.7093 0.1056 0.7760 0.7753 0.6685 0.6681 0.7735 0.1628 0.1365 0.1340 0.6796 0.1811 0.1336 0.6442 0.6782 0.1463 0.1290 0.7629 0.6087 0.1920 0.6185 0.7622 0.6605 0.6813 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010423371 -686.522802014774 -1.92131 -0.30558 -2.22689 -1.96901 -0.23159 -2.20061 0.64255 -0.08377 0.55878 3.18024 8.08354 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9835,1.1334,1.6458;1.3604,.2451,1.8172;.018,1.0092,1.715;-2.2656,.8038,2.5068;-1.8184,-.7729,.44;3.3033,-1.0522,-.9152;1.9968,-1.4174,1.9795;1.621,-1.791,2.7814;-2.7133,2.3908,-.2387;-2.1902,1.9522,-.9429;1.5107,-1.8469,1.2463;-3.615,2.0847,-.3769;-1.72,-1.2734,-.387;-1.5521,-.5734,-1.0501;-1.7722,.7113,1.6861;-2.1566,1.3731,1.0664;2.6197,-1.091,-1.5919;1.9174,-1.6321,-1.1785;-1.1336,.9398,-1.9248;-1.1369,.9737,-2.8867;-.1915,1.1029,-1.6441;.668,-2.4321,-.1864;-.2356,-2.0306,-.2665;.5539,-3.3799,-.3076;1.3301,1.3283,-1.0574;1.2207,1.2885,-.0793;1.8113,.5082,-1.2862; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.5203745449 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 3.085e-02 Time for diagonalization 0.009 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 0.018 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9835,1.1334,1.6458;1.3604,.2451,1.8172;.018,1.0092,1.715;-2.2656,.8038,2.5068;-1.8184,-.7729,.44;3.3033,-1.0522,-.9152;1.9968,-1.4174,1.9795;1.621,-1.791,2.7814;-2.7133,2.3908,-.2387;-2.1902,1.9522,-.9429;1.5107,-1.8469,1.2463;-3.615,2.0847,-.3769;-1.72,-1.2734,-.387;-1.5521,-.5734,-1.0501;-1.7722,.7113,1.6861;-2.1566,1.3731,1.0664;2.6197,-1.091,-1.5919;1.9174,-1.6321,-1.1785;-1.1336,.9398,-1.9248;-1.1369,.9737,-2.8867;-.1915,1.1029,-1.6441;.668,-2.4321,-.1864;-.2356,-2.0306,-.2665;.5539,-3.3799,-.3076;1.3301,1.3283,-1.0574;1.2207,1.2885,-.0793;1.8113,.5082,-1.2862; 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 1958 GEPOL Volume 1041.5501 GEPOL Surface-area 826.5907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59182586 604.52037454 -1291.11220040 -2151.68702903 860.57482863 -0.07455214 -1368.88535633 682.29353047 2.00629977 45.000020473709 45.000020473709 90.000040947418 -45.104589136921 -4.023751780665 -49.128340917586 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3130 -530.2631 -530.2446 -530.1129 -530.0626 -530.0422 -529.9823 -529.7090 -529.6472 -30.5597 -30.3790 -30.1971 -30.0604 -30.0153 -29.9282 -29.6274 -29.5543 -29.2697 -16.2529 -16.1607 -16.0783 -15.9738 -15.8409 -15.7864 -15.6735 -15.6214 -15.5635 -13.4172 -13.0622 -12.9364 -12.3990 -12.3073 -12.1057 -11.8709 -11.6910 -11.2987 -10.2016 -10.1765 -10.1523 -9.9905 -9.9383 -9.9123 -9.8964 -9.7349 -9.6152 2.8262 3.7503 4.4998 4.8981 5.1161 5.1473 6.0974 6.4451 7.3395 7.9665 8.3242 8.5643 8.8206 9.3394 9.5162 9.8927 10.0047 10.2060 21.9557 22.5758 22.9553 23.2388 23.5001 23.7229 23.9648 24.1834 24.6611 24.9791 25.3407 25.6174 25.9691 26.3362 26.6271 26.6988 26.8887 27.5751 27.7458 27.9418 28.0379 28.7475 29.0874 29.4781 30.0690 30.5026 30.7350 31.1508 31.4409 31.5245 32.3621 32.5092 32.6388 32.9823 33.0972 33.2962 33.7038 34.1243 34.6408 35.4100 36.3351 36.6253 38.6877 39.9915 40.2536 47.0973 47.4878 47.7388 48.0893 48.2221 48.3056 48.3756 48.4155 48.4640 48.5342 48.5488 48.5757 48.7123 48.7433 48.8020 48.8314 48.8772 48.9023 49.0224 49.1027 49.1728 49.2985 49.3654 49.5429 50.6003 50.8071 51.0846 52.7375 53.1260 53.2488 53.8137 53.8752 54.2691 54.8061 55.1571 56.3194 67.9506 68.2502 68.5015 69.0628 69.5259 69.8267 70.0605 70.7516 72.0397 73.5105 74.0723 74.3656 74.4549 74.8647 75.2985 75.7822 76.2563 76.4340 687.6014 688.8853 689.4412 693.1571 693.5484 695.2113 695.6373 696.1039 696.9523 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.953831 0.447713 0.450176 0.467563 0.452060 0.456676 -0.916189 0.458493 -0.910928 0.465495 0.463989 0.460290 -0.934124 0.458295 -0.898458 0.464483 -0.911922 0.462879 -0.905380 0.468406 0.472129 -0.902965 0.474234 0.469999 -0.955669 0.449885 0.446702 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9538 0.5523 0.5498 0.5324 0.5479 0.5433 8.9162 0.5415 8.9109 0.5345 0.5360 0.5397 8.9341 0.5417 8.8985 0.5355 8.9119 0.5371 8.9054 0.5316 0.5279 8.9030 0.5258 0.5300 8.9557 0.5501 0.5533 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9538 0.4477 0.4502 0.4676 0.4521 0.4567 -0.9162 0.4585 -0.9109 0.4655 0.4640 0.4603 -0.9341 0.4583 -0.8985 0.4645 -0.9119 0.4629 -0.9054 0.4684 0.4721 -0.9030 0.4742 0.4700 -0.9557 0.4499 0.4467 1.5830 0.8269 0.8213 0.7666 0.8145 0.7764 1.6222 0.7746 1.6338 0.8056 0.8078 0.7726 1.6150 0.8134 1.6795 0.8088 1.6290 0.8086 1.6821 0.7660 0.8041 1.6848 0.8022 0.7640 1.5843 0.8277 0.8279 1.5830 0.8269 0.8213 0.7666 0.8145 0.7764 1.6222 0.7746 1.6338 0.8056 0.8078 0.7726 1.6150 0.8134 1.6795 0.8088 1.6290 0.8086 1.6821 0.7660 0.8041 1.6848 0.8022 0.7640 1.5843 0.8277 0.8279 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6789 0.6903 0.1679 0.1483 0.1300 0.7646 0.7087 0.1066 0.7758 0.7753 0.6685 0.6684 0.7736 0.1631 0.1366 0.1341 0.6798 0.1816 0.1334 0.6434 0.6767 0.1468 0.1300 0.7631 0.6081 0.1925 0.6177 0.7619 0.6603 0.6810 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010424383 -686.522927655017 -1.96689 -0.30842 -2.27531 -1.92840 -0.22875 -2.15715 0.65614 -0.08152 0.57462 3.18756 8.10213 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9818,1.1309,1.6439;1.362,.244,1.8076;.0171,.9999,1.716;-2.2707,.7929,2.5044;-1.8149,-.7698,.4404;3.3089,-1.0548,-.9372;1.9971,-1.4209,1.987;1.5997,-1.7829,2.7871;-2.7091,2.389,-.2349;-2.1848,1.9529,-.9394;1.5152,-1.8517,1.2504;-3.6106,2.0863,-.3837;-1.7152,-1.2741,-.3847;-1.5482,-.5751,-1.0491;-1.7721,.7076,1.6856;-2.1536,1.3728,1.0675;2.6072,-1.0845,-1.5977;1.9113,-1.6284,-1.1749;-1.1309,.9398,-1.9251;-1.1402,.9766,-2.8865;-.1872,1.0997,-1.6468;.6712,-2.4325,-.1851;-.2325,-2.027,-.2582;.5525,-3.3812,-.2948;1.3277,1.3344,-1.0581;1.2201,1.2911,-.0803;1.8105,.5148,-1.2873; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.7221822522 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 3.070e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.028 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9818,1.1309,1.6439;1.362,.244,1.8076;.0171,.9999,1.716;-2.2707,.7929,2.5044;-1.8149,-.7698,.4404;3.3089,-1.0548,-.9372;1.9971,-1.4209,1.987;1.5997,-1.7829,2.7871;-2.7091,2.389,-.2349;-2.1848,1.9529,-.9394;1.5152,-1.8517,1.2504;-3.6106,2.0863,-.3837;-1.7152,-1.2741,-.3847;-1.5482,-.5751,-1.0491;-1.7721,.7076,1.6856;-2.1536,1.3728,1.0675;2.6072,-1.0845,-1.5977;1.9113,-1.6284,-1.1749;-1.1309,.9398,-1.9251;-1.1402,.9766,-2.8865;-.1872,1.0997,-1.6468;.6712,-2.4325,-.1851;-.2325,-2.027,-.2582;.5525,-3.3812,-.2948;1.3277,1.3344,-1.0581;1.2201,1.2911,-.0803;1.8105,.5148,-1.2873; 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 1959 GEPOL Volume 1041.5641 GEPOL Surface-area 826.1287 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59198921 604.72218225 -1291.31417146 -2152.09841942 860.78424796 -0.07465300 -1368.87523336 682.28324415 2.00631519 45.000017826355 45.000017826355 90.000035652710 -45.103236563262 -4.023811819603 -49.127048382865 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3151 -530.2651 -530.2351 -530.1174 -530.0592 -530.0436 -529.9860 -529.7105 -529.6492 -30.5580 -30.3744 -30.1932 -30.0542 -29.9966 -29.9320 -29.6187 -29.5536 -29.2723 -16.2541 -16.1593 -16.0800 -15.9487 -15.8342 -15.7751 -15.6679 -15.6141 -15.5615 -13.4211 -13.0592 -12.9403 -12.4035 -12.3053 -12.1081 -11.8764 -11.6864 -11.2980 -10.2016 -10.1741 -10.1512 -9.9901 -9.9346 -9.9075 -9.8912 -9.7362 -9.6183 2.8260 3.7512 4.4971 4.9005 5.0937 5.1453 6.0948 6.4519 7.3483 7.9630 8.3298 8.5762 8.8184 9.3491 9.5203 9.8996 10.0080 10.2205 21.9456 22.5599 22.9573 23.2561 23.4803 23.7090 23.9562 24.1706 24.6464 24.9813 25.3325 25.6177 25.9643 26.3342 26.6299 26.6976 26.8911 27.5798 27.7376 27.9334 28.0526 28.7692 29.0780 29.4917 30.0829 30.5188 30.7324 31.1581 31.4474 31.5373 32.3730 32.5073 32.6464 32.9525 33.0999 33.2933 33.7005 34.1058 34.6387 35.4289 36.3414 36.6169 38.6910 39.9586 40.2873 47.1028 47.5023 47.7437 48.0898 48.2270 48.3093 48.3805 48.4118 48.4652 48.5326 48.5437 48.5720 48.7090 48.7409 48.8094 48.8393 48.8823 48.9066 49.0212 49.1033 49.1780 49.3016 49.3536 49.5424 50.5992 50.7992 51.0985 52.7518 53.1322 53.2364 53.8061 53.8624 54.2598 54.7919 55.1720 56.3500 67.9757 68.2443 68.4982 69.0066 69.5313 69.8372 70.0677 70.7615 72.0733 73.5273 74.0440 74.3658 74.4166 74.8598 75.2813 75.8072 76.2702 76.5165 687.6089 688.8824 689.4628 693.1621 693.5855 695.2352 695.6463 696.1263 696.9812 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.953671 0.447413 0.450216 0.467711 0.452236 0.456776 -0.915816 0.458089 -0.910641 0.465384 0.463673 0.460266 -0.934183 0.458161 -0.898476 0.464908 -0.912335 0.463226 -0.905849 0.468220 0.472201 -0.903129 0.474365 0.470082 -0.955869 0.449951 0.447090 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9537 0.5526 0.5498 0.5323 0.5478 0.5432 8.9158 0.5419 8.9106 0.5346 0.5363 0.5397 8.9342 0.5418 8.8985 0.5351 8.9123 0.5368 8.9058 0.5318 0.5278 8.9031 0.5256 0.5299 8.9559 0.5500 0.5529 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9537 0.4474 0.4502 0.4677 0.4522 0.4568 -0.9158 0.4581 -0.9106 0.4654 0.4637 0.4603 -0.9342 0.4582 -0.8985 0.4649 -0.9123 0.4632 -0.9058 0.4682 0.4722 -0.9031 0.4744 0.4701 -0.9559 0.4500 0.4471 1.5831 0.8274 0.8212 0.7665 0.8145 0.7762 1.6225 0.7750 1.6343 0.8058 0.8079 0.7726 1.6153 0.8135 1.6800 0.8083 1.6286 0.8083 1.6811 0.7661 0.8040 1.6848 0.8020 0.7639 1.5845 0.8276 0.8275 1.5831 0.8274 0.8212 0.7665 0.8145 0.7762 1.6225 0.7750 1.6343 0.8058 0.8079 0.7726 1.6153 0.8135 1.6800 0.8083 1.6286 0.8083 1.6811 0.7661 0.8040 1.6848 0.8020 0.7639 1.5845 0.8276 0.8275 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6794 0.6902 0.1677 0.1482 0.1301 0.7644 0.7076 0.1078 0.7759 0.7757 0.6687 0.6684 0.7738 0.1635 0.1368 0.1342 0.6802 0.1824 0.1332 0.6426 0.6753 0.1475 0.1308 0.7632 0.6071 0.1933 0.6166 0.7618 0.6605 0.6801 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010431973 -686.523000007037 -1.96547 -0.31000 -2.27548 -1.93042 -0.22578 -2.15620 0.64347 -0.08028 0.56319 3.18499 8.09561 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9805,1.1282,1.64;1.3612,.2419,1.8044;.0159,.9951,1.7141;-2.2761,.7773,2.5011;-1.8067,-.7657,.4431;3.3107,-1.0567,-.9634;1.9949,-1.4258,1.9971;1.5771,-1.7758,2.7926;-2.702,2.3874,-.2314;-2.1775,1.9518,-.9362;1.5153,-1.8548,1.2575;-3.6038,2.0893,-.3885;-1.7073,-1.2743,-.3799;-1.5417,-.5776,-1.0469;-1.7712,.7026,1.6849;-2.1551,1.3681,1.0679;2.5917,-1.0785,-1.6059;1.9041,-1.6258,-1.1725;-1.1268,.9382,-1.9257;-1.1415,.9801,-2.8867;-.1839,1.1074,-1.6482;.6751,-2.4313,-.1808;-.2286,-2.0244,-.2547;.5543,-3.3811,-.2788;1.328,1.3404,-1.0613;1.218,1.2941,-.0838;1.8067,.518,-1.2908; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.0769357400 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 3.060e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.043 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9805,1.1282,1.64;1.3612,.2419,1.8044;.0159,.9951,1.7141;-2.2761,.7773,2.5011;-1.8067,-.7657,.4431;3.3107,-1.0567,-.9634;1.9949,-1.4258,1.9971;1.5771,-1.7758,2.7926;-2.702,2.3874,-.2314;-2.1775,1.9518,-.9362;1.5153,-1.8548,1.2575;-3.6038,2.0893,-.3885;-1.7073,-1.2743,-.3799;-1.5417,-.5776,-1.0469;-1.7712,.7026,1.6849;-2.1551,1.3681,1.0679;2.5917,-1.0785,-1.6059;1.9041,-1.6258,-1.1725;-1.1268,.9382,-1.9257;-1.1415,.9801,-2.8867;-.1839,1.1074,-1.6482;.6751,-2.4313,-.1808;-.2286,-2.0244,-.2547;.5543,-3.3811,-.2788;1.328,1.3404,-1.0613;1.218,1.2941,-.0838;1.8067,.518,-1.2908; 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 1959 GEPOL Volume 1040.9704 GEPOL Surface-area 825.0575 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59217699 605.07693574 -1291.66911273 -2152.81361620 861.14450347 -0.07475583 -1368.87148037 682.27930339 2.00632127 45.000016594379 45.000016594379 90.000033188757 -45.102817767624 -4.024032274801 -49.126850042424 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3142 -530.2685 -530.2279 -530.1227 -530.0528 -530.0339 -529.9864 -529.7100 -529.6540 -30.5593 -30.3744 -30.1902 -30.0511 -29.9894 -29.9351 -29.6119 -29.5504 -29.2712 -16.2571 -16.1605 -16.0823 -15.9376 -15.8245 -15.7700 -15.6650 -15.6102 -15.5565 -13.4259 -13.0587 -12.9468 -12.4078 -12.3064 -12.1096 -11.8788 -11.6846 -11.2951 -10.2021 -10.1725 -10.1483 -9.9933 -9.9317 -9.9039 -9.8860 -9.7316 -9.6204 2.8297 3.7587 4.4945 4.9107 5.0819 5.1455 6.0952 6.4661 7.3615 7.9646 8.3435 8.5911 8.8284 9.3610 9.5213 9.9081 10.0277 10.2298 21.9427 22.5387 22.9516 23.2649 23.4631 23.7001 23.9453 24.1644 24.6409 24.9820 25.3278 25.6253 25.9637 26.3372 26.6301 26.7053 26.8981 27.5746 27.7228 27.9319 28.0684 28.7832 29.0688 29.5134 30.1057 30.5468 30.7507 31.1617 31.4540 31.5480 32.3808 32.5163 32.6626 32.9250 33.0967 33.2982 33.7087 34.1021 34.6497 35.4557 36.3255 36.6155 38.7034 39.9456 40.3100 47.1146 47.5160 47.7518 48.0892 48.2292 48.3097 48.3804 48.4060 48.4671 48.5341 48.5408 48.5687 48.7090 48.7369 48.8124 48.8457 48.8863 48.9075 49.0245 49.1030 49.1826 49.3068 49.3458 49.5369 50.5893 50.7985 51.1141 52.7612 53.1257 53.2237 53.8009 53.8377 54.2576 54.7839 55.1794 56.3589 68.0197 68.2745 68.5170 69.0094 69.5450 69.8577 70.0782 70.7692 72.1077 73.5186 74.0633 74.3900 74.4296 74.8702 75.2870 75.8269 76.3394 76.5395 687.6195 688.8949 689.4889 693.1964 693.6225 695.2692 695.6560 696.1662 697.0044 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.953493 0.447080 0.450392 0.467919 0.452482 0.456893 -0.915534 0.457621 -0.910463 0.465270 0.463397 0.460282 -0.934557 0.458089 -0.898421 0.465314 -0.912646 0.463609 -0.906279 0.468075 0.472276 -0.903336 0.474707 0.470107 -0.956294 0.450005 0.447508 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9535 0.5529 0.5496 0.5321 0.5475 0.5431 8.9155 0.5424 8.9105 0.5347 0.5366 0.5397 8.9346 0.5419 8.8984 0.5347 8.9126 0.5364 8.9063 0.5319 0.5277 8.9033 0.5253 0.5299 8.9563 0.5500 0.5525 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9535 0.4471 0.4504 0.4679 0.4525 0.4569 -0.9155 0.4576 -0.9105 0.4653 0.4634 0.4603 -0.9346 0.4581 -0.8984 0.4653 -0.9126 0.4636 -0.9063 0.4681 0.4723 -0.9033 0.4747 0.4701 -0.9563 0.4500 0.4475 1.5832 0.8277 0.8210 0.7663 0.8147 0.7760 1.6227 0.7754 1.6347 0.8059 0.8082 0.7726 1.6152 0.8135 1.6807 0.8078 1.6284 0.8080 1.6805 0.7663 0.8038 1.6849 0.8016 0.7639 1.5844 0.8275 0.8272 1.5832 0.8277 0.8210 0.7663 0.8147 0.7760 1.6227 0.7754 1.6347 0.8059 0.8082 0.7726 1.6152 0.8135 1.6807 0.8078 1.6284 0.8080 1.6805 0.7663 0.8038 1.6849 0.8016 0.7639 1.5844 0.8275 0.8272 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6799 0.6900 0.1674 0.1481 0.1301 0.7642 0.7059 0.1096 0.7759 0.7761 0.6688 0.6681 0.7739 0.1640 0.1373 0.1346 0.6804 0.1835 0.1330 0.6416 0.6740 0.1485 0.1317 0.7633 0.6059 0.1943 0.6151 0.7617 0.6606 0.6787 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010443276 -686.523055101135 -1.97886 -0.31182 -2.29068 -1.92482 -0.22345 -2.14827 0.62918 -0.07775 0.55143 3.18847 8.10445 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9764,1.1248,1.6336;1.3595,.2402,1.8036;.0123,.989,1.7095;-2.2866,.7496,2.4938;-1.7915,-.7592,.4477;3.3054,-1.0578,-1.0072;1.9863,-1.4315,2.0159;1.5416,-1.7671,2.8017;-2.6899,2.3853,-.2259;-2.1642,1.9507,-.931;1.5151,-1.8585,1.2697;-3.5919,2.0933,-.3926;-1.6917,-1.2735,-.3727;-1.5283,-.5802,-1.0438;-1.7723,.691,1.6822;-2.1543,1.3618,1.0687;2.5641,-1.0701,-1.6232;1.8889,-1.6214,-1.1741;-1.1205,.9389,-1.9263;-1.1429,.9881,-2.8869;-.1759,1.1086,-1.6516;.6828,-2.4287,-.1709;-.2218,-2.0219,-.2432;.5603,-3.3798,-.2535;1.3294,1.3502,-1.0668;1.2163,1.2997,-.0894;1.8029,.5241,-1.2978; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.7618493857 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 3.040e-02 Time for diagonalization 0.010 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 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9764,1.1248,1.6336;1.3595,.2402,1.8036;.0123,.989,1.7095;-2.2866,.7496,2.4938;-1.7915,-.7592,.4477;3.3054,-1.0578,-1.0072;1.9863,-1.4315,2.0159;1.5416,-1.7671,2.8017;-2.6899,2.3853,-.2259;-2.1642,1.9507,-.931;1.5151,-1.8585,1.2697;-3.5919,2.0933,-.3926;-1.6917,-1.2735,-.3727;-1.5283,-.5802,-1.0438;-1.7723,.691,1.6822;-2.1543,1.3618,1.0687;2.5641,-1.0701,-1.6232;1.8889,-1.6214,-1.1741;-1.1205,.9389,-1.9263;-1.1429,.9881,-2.8869;-.1759,1.1086,-1.6516;.6828,-2.4287,-.1709;-.2218,-2.0219,-.2432;.5603,-3.3798,-.2535;1.3294,1.3502,-1.0668;1.2163,1.2997,-.0894;1.8029,.5241,-1.2978; 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 1956 GEPOL Volume 1039.5419 GEPOL Surface-area 823.1995 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59248141 605.76184939 -1292.35433079 -2154.18542812 861.83109733 -0.07485978 -1368.87369634 682.28121493 2.00631890 45.000013605321 45.000013605321 90.000027210643 -45.103280999800 -4.024525404238 -49.127806404038 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3130 -530.2749 -530.2185 -530.1258 -530.0461 -530.0177 -529.9831 -529.7106 -529.6587 -30.5644 -30.3785 -30.1889 -30.0485 -29.9893 -29.9371 -29.6036 -29.5440 -29.2671 -16.2637 -16.1651 -16.0900 -15.9339 -15.8180 -15.7706 -15.6624 -15.6065 -15.5503 -13.4342 -13.0633 -12.9547 -12.4160 -12.3082 -12.1057 -11.8812 -11.6826 -11.2887 -10.2048 -10.1698 -10.1437 -9.9943 -9.9261 -9.8991 -9.8802 -9.7281 -9.6214 2.8382 3.7758 4.4915 4.9319 5.0727 5.1508 6.0991 6.4938 7.3807 7.9774 8.3711 8.6161 8.8518 9.3849 9.5225 9.9180 10.0680 10.2434 21.9375 22.5078 22.9343 23.2817 23.4479 23.6913 23.9297 24.1542 24.6332 24.9836 25.3163 25.6418 25.9615 26.3397 26.6187 26.7202 26.9040 27.5593 27.7099 27.9166 28.0954 28.7934 29.0500 29.5382 30.1589 30.5970 30.7806 31.1873 31.4717 31.5664 32.3867 32.5402 32.6864 32.8782 33.1020 33.3008 33.7331 34.1133 34.6785 35.5012 36.3262 36.6382 38.7317 39.9313 40.3357 47.1424 47.5466 47.7660 48.0921 48.2302 48.3091 48.3834 48.3997 48.4666 48.5295 48.5367 48.5671 48.7092 48.7323 48.8143 48.8499 48.8824 48.9123 49.0242 49.1028 49.1924 49.3104 49.3395 49.5329 50.5739 50.7975 51.1254 52.7679 53.0981 53.2066 53.7910 53.8067 54.2473 54.7619 55.1869 56.3612 68.0834 68.3377 68.5758 69.0529 69.5755 69.9003 70.1100 70.7699 72.1491 73.5211 74.1468 74.4534 74.4776 74.8884 75.2883 75.8311 76.4743 76.6030 687.6389 688.9217 689.5273 693.2700 693.6818 695.3219 695.6740 696.2361 697.0404 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.953268 0.446725 0.450619 0.468315 0.453109 0.457082 -0.915545 0.457092 -0.910465 0.465201 0.463184 0.460279 -0.935432 0.457861 -0.898304 0.465958 -0.913061 0.464127 -0.906821 0.467879 0.472253 -0.903656 0.475319 0.470131 -0.956845 0.450044 0.448221 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9533 0.5533 0.5494 0.5317 0.5469 0.5429 8.9155 0.5429 8.9105 0.5348 0.5368 0.5397 8.9354 0.5421 8.8983 0.5340 8.9131 0.5359 8.9068 0.5321 0.5277 8.9037 0.5247 0.5299 8.9568 0.5500 0.5518 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9533 0.4467 0.4506 0.4683 0.4531 0.4571 -0.9155 0.4571 -0.9105 0.4652 0.4632 0.4603 -0.9354 0.4579 -0.8983 0.4660 -0.9131 0.4641 -0.9068 0.4679 0.4723 -0.9037 0.4753 0.4701 -0.9568 0.4500 0.4482 1.5834 0.8280 0.8207 0.7661 0.8147 0.7756 1.6227 0.7758 1.6349 0.8061 0.8085 0.7726 1.6147 0.8136 1.6821 0.8071 1.6283 0.8076 1.6795 0.7665 0.8038 1.6852 0.8009 0.7639 1.5844 0.8273 0.8266 1.5834 0.8280 0.8207 0.7661 0.8147 0.7756 1.6227 0.7758 1.6349 0.8061 0.8085 0.7726 1.6147 0.8136 1.6821 0.8071 1.6283 0.8076 1.6795 0.7665 0.8038 1.6852 0.8009 0.7639 1.5844 0.8273 0.8266 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6804 0.6898 0.1670 0.1480 0.1298 0.7638 0.7026 0.1128 0.7758 0.7767 0.6686 0.6674 0.7739 0.1648 0.1383 0.1355 0.6810 0.1851 0.1326 0.6400 0.6721 0.1501 0.1331 0.7634 0.6041 0.1960 0.6127 0.7616 0.6609 0.6765 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010465309 -686.523120873905 -1.98457 -0.31455 -2.29911 -1.92573 -0.22167 -2.14741 0.60910 -0.07303 0.53607 3.19134 8.11174 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9742,1.125,1.6323;1.3597,.2415,1.8043;.0105,.9878,1.7071;-2.29,.741,2.4905;-1.7854,-.7577,.4497;3.2956,-1.0559,-1.0197;1.9796,-1.4311,2.0241;1.533,-1.7657,2.8065;-2.6848,2.3852,-.2258;-2.1604,1.9488,-.9312;1.5115,-1.8566,1.2755;-3.5875,2.0947,-.3887;-1.6848,-1.2728,-.3705;-1.5216,-.5807,-1.0427;-1.7745,.685,1.6802;-2.1552,1.3576,1.0677;2.5546,-1.0705,-1.6322;1.8822,-1.6219,-1.1802;-1.1184,.9398,-1.9262;-1.1397,.991,-2.8867;-.1751,1.1169,-1.6505;.6867,-2.428,-.1641;-.2184,-2.0227,-.2388;.5662,-3.3786,-.2486;1.3319,1.351,-1.0684;1.2191,1.2989,-.0909;1.8003,.5228,-1.303; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.0509008718 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 3.038e-02 Time for diagonalization 0.010 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 0.018 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9742,1.125,1.6323;1.3597,.2415,1.8043;.0105,.9878,1.7071;-2.29,.741,2.4905;-1.7854,-.7577,.4497;3.2956,-1.0559,-1.0197;1.9796,-1.4311,2.0241;1.533,-1.7657,2.8065;-2.6848,2.3852,-.2258;-2.1604,1.9488,-.9312;1.5115,-1.8566,1.2755;-3.5875,2.0947,-.3887;-1.6848,-1.2728,-.3705;-1.5216,-.5807,-1.0427;-1.7745,.685,1.6802;-2.1552,1.3576,1.0677;2.5546,-1.0705,-1.6322;1.8822,-1.6219,-1.1802;-1.1184,.9398,-1.9262;-1.1397,.991,-2.8867;-.1751,1.1169,-1.6505;.6867,-2.428,-.1641;-.2184,-2.0227,-.2388;.5662,-3.3786,-.2486;1.3319,1.351,-1.0684;1.2191,1.2989,-.0909;1.8003,.5228,-1.303; 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 1957 GEPOL Volume 1038.8187 GEPOL Surface-area 822.3945 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59258706 606.05090087 -1292.64348793 -2154.75133277 862.10784484 -0.07478354 -1368.88838125 682.29579419 2.00629755 45.000011879039 45.000011879039 90.000023758078 -45.105250596907 -4.024832001465 -49.130082598372 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3119 -530.2804 -530.2160 -530.1214 -530.0441 -530.0105 -529.9785 -529.7044 -529.6603 -30.5699 -30.3854 -30.1931 -30.0536 -30.0058 -29.9366 -29.6068 -29.5432 -29.2658 -16.2694 -16.1709 -16.0951 -15.9473 -15.8216 -15.7880 -15.6667 -15.6071 -15.5545 -13.4385 -13.0682 -12.9552 -12.4166 -12.3103 -12.1028 -11.8813 -11.6864 -11.2870 -10.2060 -10.1704 -10.1441 -9.9950 -9.9256 -9.9014 -9.8808 -9.7242 -9.6209 2.8439 3.7866 4.4938 4.9453 5.0833 5.1576 6.1064 6.5078 7.3889 7.9906 8.3887 8.6268 8.8630 9.3963 9.5240 9.9186 10.0824 10.2463 21.9394 22.4985 22.9270 23.2970 23.4541 23.6872 23.9266 24.1580 24.6392 24.9842 25.3147 25.6478 25.9644 26.3435 26.6147 26.7254 26.9100 27.5500 27.7018 27.9235 28.0991 28.7886 29.0403 29.5384 30.1864 30.6173 30.8000 31.1981 31.4792 31.5816 32.3929 32.5518 32.6901 32.8789 33.1044 33.3008 33.7510 34.1333 34.7008 35.5171 36.3255 36.6418 38.7503 39.9485 40.3327 47.1557 47.5513 47.7720 48.0946 48.2302 48.3011 48.3802 48.3980 48.4622 48.5249 48.5381 48.5664 48.7115 48.7299 48.8095 48.8444 48.8739 48.9144 49.0243 49.1008 49.1904 49.3095 49.3406 49.5286 50.5711 50.8027 51.1217 52.7655 53.0864 53.1993 53.7810 53.7970 54.2429 54.7617 55.1933 56.3413 68.1163 68.3841 68.6256 69.1049 69.5970 69.9319 70.1180 70.7839 72.1609 73.5311 74.2323 74.4974 74.5330 74.9087 75.2913 75.8570 76.5062 76.5807 687.6445 688.9375 689.5423 693.3136 693.6927 695.3376 695.6791 696.2616 697.0419 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.953261 0.446879 0.450602 0.468488 0.453427 0.457160 -0.916021 0.456970 -0.910693 0.465280 0.463386 0.460236 -0.935956 0.457790 -0.898283 0.466063 -0.913083 0.464155 -0.906753 0.467869 0.472246 -0.903659 0.475571 0.470120 -0.956911 0.450004 0.448375 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9533 0.5531 0.5494 0.5315 0.5466 0.5428 8.9160 0.5430 8.9107 0.5347 0.5366 0.5398 8.9360 0.5422 8.8983 0.5339 8.9131 0.5358 8.9068 0.5321 0.5278 8.9037 0.5244 0.5299 8.9569 0.5500 0.5516 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9533 0.4469 0.4506 0.4685 0.4534 0.4572 -0.9160 0.4570 -0.9107 0.4653 0.4634 0.4602 -0.9360 0.4578 -0.8983 0.4661 -0.9131 0.4642 -0.9068 0.4679 0.4722 -0.9037 0.4756 0.4701 -0.9569 0.4500 0.4484 1.5834 0.8279 0.8207 0.7659 0.8147 0.7755 1.6221 0.7758 1.6347 0.8061 0.8084 0.7726 1.6142 0.8137 1.6825 0.8070 1.6285 0.8077 1.6798 0.7665 0.8038 1.6856 0.8006 0.7639 1.5844 0.8273 0.8265 1.5834 0.8279 0.8207 0.7659 0.8147 0.7755 1.6221 0.7758 1.6347 0.8061 0.8084 0.7726 1.6142 0.8137 1.6825 0.8070 1.6285 0.8077 1.6798 0.7665 0.8038 1.6856 0.8006 0.7639 1.5844 0.8273 0.8265 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6802 0.6901 0.1668 0.1480 0.1294 0.7636 0.7013 0.1141 0.7758 0.7767 0.6679 0.6668 0.7739 0.1651 0.1388 0.1363 0.6812 0.1856 0.1324 0.6396 0.6720 0.1505 0.1335 0.7634 0.6038 0.1963 0.6119 0.7616 0.6610 0.6759 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010474273 -686.523146298504 -1.98430 -0.31462 -2.29892 -1.91947 -0.22260 -2.14206 0.60041 -0.07240 0.52801 3.18626 8.09883 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9717,1.1234,1.6291;1.3581,.241,1.8069;.0084,.9867,1.7039;-2.2992,.7186,2.4833;-1.7733,-.7539,.453;3.2862,-1.0587,-1.061;1.9699,-1.4334,2.0421;1.5025,-1.7538,2.8185;-2.6748,2.3837,-.2228;-2.1496,1.9485,-.9291;1.5086,-1.8546,1.2868;-3.5785,2.0974,-.3864;-1.67,-1.2713,-.3661;-1.5086,-.5816,-1.041;-1.7776,.6728,1.6767;-2.1571,1.3484,1.0665;2.5283,-1.067,-1.6531;1.8684,-1.622,-1.1874;-1.1143,.9437,-1.9257;-1.136,.9989,-2.8859;-.1707,1.1221,-1.6508;.6955,-2.4273,-.1504;-.2101,-2.0226,-.229;.5761,-3.378,-.2332;1.3352,1.3558,-1.0709;1.221,1.3012,-.0937;1.7983,.5253,-1.3096; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.5630536046 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 3.025e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9717,1.1234,1.6291;1.3581,.241,1.8069;.0084,.9867,1.7039;-2.2992,.7186,2.4833;-1.7733,-.7539,.453;3.2862,-1.0587,-1.061;1.9699,-1.4334,2.0421;1.5025,-1.7538,2.8185;-2.6748,2.3837,-.2228;-2.1496,1.9485,-.9291;1.5086,-1.8546,1.2868;-3.5785,2.0974,-.3864;-1.67,-1.2713,-.3661;-1.5086,-.5816,-1.041;-1.7776,.6728,1.6767;-2.1571,1.3484,1.0665;2.5283,-1.067,-1.6531;1.8684,-1.622,-1.1874;-1.1143,.9437,-1.9257;-1.136,.9989,-2.8859;-.1707,1.1221,-1.6508;.6955,-2.4273,-.1504;-.2101,-2.0226,-.229;.5761,-3.378,-.2332;1.3352,1.3558,-1.0709;1.221,1.3012,-.0937;1.7983,.5253,-1.3096; 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 1950 GEPOL Volume 1037.5537 GEPOL Surface-area 821.1912 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59281271 606.56305360 -1293.15586631 -2155.77685992 862.62099361 -0.07486791 -1368.89019085 682.29737815 2.00629555 45.000009398253 45.000009398253 90.000018796506 -45.105759779590 -4.025226389866 -49.130986169456 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3122 -530.2828 -530.2161 -530.1172 -530.0438 -529.9998 -529.9716 -529.7000 -529.6618 -30.5751 -30.3891 -30.1968 -30.0490 -30.0026 -29.9326 -29.5983 -29.5386 -29.2621 -16.2770 -16.1775 -16.1022 -15.9433 -15.8244 -15.7870 -15.6695 -15.6112 -15.5568 -13.4447 -13.0693 -12.9554 -12.4199 -12.3054 -12.0938 -11.8835 -11.6854 -11.2809 -10.2057 -10.1683 -10.1423 -9.9943 -9.9202 -9.8982 -9.8731 -9.7210 -9.6204 2.8514 3.8016 4.4900 4.9617 5.0710 5.1656 6.1086 6.5292 7.4015 8.0052 8.4183 8.6469 8.8824 9.4219 9.5252 9.9287 10.1087 10.2548 21.9376 22.4805 22.9064 23.3179 23.4552 23.6869 23.9188 24.1606 24.6425 24.9817 25.3023 25.6504 25.9583 26.3378 26.5991 26.7295 26.9176 27.5223 27.6915 27.9167 28.1204 28.7751 29.0267 29.5463 30.2352 30.6576 30.8287 31.2196 31.4852 31.6045 32.3877 32.5723 32.6933 32.8411 33.1150 33.3081 33.7763 34.1474 34.7270 35.5549 36.3194 36.6535 38.7799 39.9565 40.3558 47.1786 47.5727 47.7862 48.0995 48.2335 48.3004 48.3772 48.3978 48.4581 48.5274 48.5390 48.5697 48.7154 48.7269 48.8097 48.8480 48.8695 48.9176 49.0231 49.0996 49.1956 49.3211 49.3481 49.5270 50.5608 50.8086 51.1217 52.7647 53.0552 53.1841 53.7508 53.7858 54.2353 54.7520 55.1963 56.3258 68.1469 68.4296 68.6854 69.1376 69.6186 69.9580 70.1349 70.7727 72.1800 73.5461 74.3248 74.5482 74.6291 74.9392 75.2972 75.8918 76.5664 76.5951 687.6564 688.9568 689.5695 693.3921 693.7346 695.3754 695.6949 696.3105 697.0611 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.952958 0.446690 0.450565 0.468799 0.454075 0.457399 -0.916556 0.456741 -0.911208 0.465469 0.463595 0.460258 -0.936910 0.457574 -0.898135 0.466325 -0.913091 0.464279 -0.906931 0.467856 0.472211 -0.903738 0.476076 0.470233 -0.957574 0.450026 0.448930 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9530 0.5533 0.5494 0.5312 0.5459 0.5426 8.9166 0.5433 8.9112 0.5345 0.5364 0.5397 8.9369 0.5424 8.8981 0.5337 8.9131 0.5357 8.9069 0.5321 0.5278 8.9037 0.5239 0.5298 8.9576 0.5500 0.5511 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9530 0.4467 0.4506 0.4688 0.4541 0.4574 -0.9166 0.4567 -0.9112 0.4655 0.4636 0.4603 -0.9369 0.4576 -0.8981 0.4663 -0.9131 0.4643 -0.9069 0.4679 0.4722 -0.9037 0.4761 0.4702 -0.9576 0.4500 0.4489 1.5835 0.8282 0.8206 0.7657 0.8146 0.7751 1.6215 0.7760 1.6341 0.8061 0.8085 0.7726 1.6133 0.8138 1.6835 0.8068 1.6290 0.8077 1.6796 0.7665 0.8038 1.6863 0.7999 0.7638 1.5839 0.8273 0.8261 1.5835 0.8282 0.8206 0.7657 0.8146 0.7751 1.6215 0.7760 1.6341 0.8061 0.8085 0.7726 1.6133 0.8138 1.6835 0.8068 1.6290 0.8077 1.6796 0.7665 0.8038 1.6863 0.7999 0.7638 1.5839 0.8273 0.8261 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6801 0.6908 0.1663 0.1485 0.1285 0.7633 0.6982 0.1170 0.7757 0.7769 0.6668 0.6655 0.7737 0.1658 0.1400 0.1375 0.6819 0.1866 0.1318 0.6386 0.6711 0.1518 0.1345 0.7634 0.6030 0.1973 0.6102 0.7614 0.6613 0.6741 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010489856 -686.523179294250 -1.98382 -0.31507 -2.29889 -1.91230 -0.22578 -2.13809 0.57765 -0.07133 0.50632 3.18004 8.08302 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9699,1.1223,1.6273;1.3575,.2421,1.8123;.0071,.9844,1.7027;-2.3129,.6932,2.4742;-1.7636,-.7506,.4536;3.2792,-1.063,-1.1114;1.9595,-1.4333,2.0626;1.4676,-1.7373,2.8324;-2.6653,2.3817,-.2196;-2.1422,1.946,-.9277;1.5098,-1.8541,1.2991;-3.5716,2.103,-.3831;-1.6549,-1.2713,-.3637;-1.4949,-.5841,-1.0411;-1.7811,.6605,1.6728;-2.155,1.3429,1.0664;2.5008,-1.0663,-1.679;1.8538,-1.6207,-1.193;-1.1093,.9486,-1.9248;-1.1304,1.01,-2.8847;-.1662,1.1306,-1.6496;.7059,-2.4274,-.135;-.2002,-2.0226,-.2171;.5874,-3.3785,-.2172;1.3403,1.3602,-1.0717;1.2252,1.3013,-.0952;1.7908,.524,-1.3173; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.8994011188 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 3.018e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9699,1.1223,1.6273;1.3575,.2421,1.8123;.0071,.9844,1.7027;-2.3129,.6932,2.4742;-1.7636,-.7506,.4536;3.2792,-1.063,-1.1114;1.9595,-1.4333,2.0626;1.4676,-1.7373,2.8324;-2.6653,2.3817,-.2196;-2.1422,1.946,-.9277;1.5098,-1.8541,1.2991;-3.5716,2.103,-.3831;-1.6549,-1.2713,-.3637;-1.4949,-.5841,-1.0411;-1.7811,.6605,1.6728;-2.155,1.3429,1.0664;2.5008,-1.0663,-1.679;1.8538,-1.6207,-1.193;-1.1093,.9486,-1.9248;-1.1304,1.01,-2.8847;-.1662,1.1306,-1.6496;.7059,-2.4274,-.135;-.2002,-2.0226,-.2171;.5874,-3.3785,-.2172;1.3403,1.3602,-1.0717;1.2252,1.3013,-.0952;1.7908,.524,-1.3173; 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 1951 GEPOL Volume 1036.7604 GEPOL Surface-area 820.6798 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59299516 606.89940112 -1293.49239628 -2156.46035608 862.96795980 -0.07504067 -1368.88286247 682.28986730 2.00630689 45.000009263890 45.000009263890 90.000018527779 -45.104821872161 -4.025434905225 -49.130256777387 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3187 -530.2892 -530.2173 -530.1126 -530.0549 -529.9993 -529.9665 -529.6963 -529.6633 -30.5769 -30.3887 -30.1973 -30.0407 -29.9911 -29.9270 -29.5868 -29.5338 -29.2593 -16.2822 -16.1815 -16.1042 -15.9324 -15.8240 -15.7787 -15.6705 -15.6142 -15.5566 -13.4498 -13.0685 -12.9526 -12.4211 -12.2993 -12.0875 -11.8887 -11.6834 -11.2774 -10.2070 -10.1672 -10.1418 -9.9902 -9.9151 -9.8956 -9.8659 -9.7183 -9.6211 2.8540 3.8104 4.4785 4.9700 5.0451 5.1692 6.1055 6.5422 7.4070 8.0103 8.4410 8.6617 8.8946 9.4439 9.5256 9.9373 10.1226 10.2579 21.9322 22.4645 22.8954 23.3350 23.4471 23.6957 23.9065 24.1673 24.6455 24.9792 25.2860 25.6518 25.9470 26.3259 26.5766 26.7254 26.9197 27.4867 27.6744 27.9174 28.1449 28.7526 29.0120 29.5455 30.2771 30.6905 30.8445 31.2392 31.4915 31.6214 32.3647 32.5859 32.6836 32.7967 33.1293 33.3093 33.7909 34.1513 34.7476 35.5843 36.3042 36.6467 38.8044 39.9660 40.3711 47.1982 47.5839 47.8027 48.1016 48.2380 48.3045 48.3758 48.4001 48.4551 48.5335 48.5394 48.5708 48.7176 48.7255 48.8111 48.8523 48.8688 48.9216 49.0261 49.1002 49.2003 49.3278 49.3583 49.5265 50.5488 50.8104 51.1320 52.7641 53.0312 53.1656 53.7164 53.7734 54.2326 54.7374 55.2014 56.3128 68.1547 68.4560 68.7192 69.1326 69.6236 69.9555 70.1184 70.7478 72.1983 73.5686 74.3717 74.5751 74.7048 74.9531 75.2916 75.9118 76.5935 76.6009 687.6606 688.9641 689.5910 693.4533 693.7688 695.3993 695.7028 696.3481 697.0799 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.952632 0.446605 0.450421 0.469069 0.454579 0.457537 -0.917005 0.456526 -0.911670 0.465664 0.463845 0.460234 -0.937631 0.457343 -0.898171 0.466683 -0.913288 0.464489 -0.906960 0.467832 0.472046 -0.903733 0.476543 0.470441 -0.958035 0.450032 0.449238 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9526 0.5534 0.5496 0.5309 0.5454 0.5425 8.9170 0.5435 8.9117 0.5343 0.5362 0.5398 8.9376 0.5427 8.8982 0.5333 8.9133 0.5355 8.9070 0.5322 0.5280 8.9037 0.5235 0.5296 8.9580 0.5500 0.5508 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9526 0.4466 0.4504 0.4691 0.4546 0.4575 -0.9170 0.4565 -0.9117 0.4657 0.4638 0.4602 -0.9376 0.4573 -0.8982 0.4667 -0.9133 0.4645 -0.9070 0.4678 0.4720 -0.9037 0.4765 0.4704 -0.9580 0.4500 0.4492 1.5837 0.8284 0.8206 0.7655 0.8147 0.7749 1.6212 0.7763 1.6336 0.8060 0.8083 0.7726 1.6126 0.8140 1.6842 0.8064 1.6290 0.8075 1.6795 0.7666 0.8040 1.6870 0.7993 0.7636 1.5835 0.8273 0.8259 1.5837 0.8284 0.8206 0.7655 0.8147 0.7749 1.6212 0.7763 1.6336 0.8060 0.8083 0.7726 1.6126 0.8140 1.6842 0.8064 1.6290 0.8075 1.6795 0.7666 0.8040 1.6870 0.7993 0.7636 1.5835 0.8273 0.8259 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6798 0.6917 0.1658 0.1491 0.1275 0.7630 0.6955 0.1197 0.7757 0.7769 0.6657 0.6643 0.7737 0.1664 0.1410 0.1385 0.6828 0.1873 0.1310 0.6376 0.6699 0.1530 0.1355 0.7634 0.6025 0.1980 0.6087 0.7612 0.6617 0.6726 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010499953 -686.523191367086 -1.98938 -0.31628 -2.30566 -1.90078 -0.22910 -2.12988 0.55381 -0.07135 0.48246 3.17572 8.07204 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9725,1.124,1.6305;1.358,.2426,1.8128;.0093,.9873,1.7057;-2.3081,.7059,2.4781;-1.7711,-.7538,.4505;3.2832,-1.0635,-1.0905;1.9646,-1.4307,2.0525;1.487,-1.7416,2.8271;-2.6719,2.3829,-.2205;-2.1477,1.9487,-.9283;1.5084,-1.8535,1.2944;-3.5774,2.1014,-.3847;-1.6631,-1.2724,-.3677;-1.5024,-.5834,-1.0431;-1.7796,.6673,1.675;-2.1561,1.3459,1.0664;2.5148,-1.0702,-1.67;1.8613,-1.6222,-1.1916;-1.1124,.9489,-1.9248;-1.1322,1.0072,-2.885;-.1684,1.1227,-1.6496;.7021,-2.4279,-.1422;-.2036,-2.0229,-.2231;.5834,-3.3792,-.2269;1.3387,1.3564,-1.0693;1.2239,1.3,-.0927;1.7949,.523,-1.3118; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.5453236244 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 3.025e-02 Time for diagonalization 0.009 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 0.018 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9725,1.124,1.6305;1.358,.2426,1.8128;.0093,.9873,1.7057;-2.3081,.7059,2.4781;-1.7711,-.7538,.4505;3.2832,-1.0635,-1.0905;1.9646,-1.4307,2.0525;1.487,-1.7416,2.8271;-2.6719,2.3829,-.2205;-2.1477,1.9487,-.9283;1.5084,-1.8535,1.2944;-3.5774,2.1014,-.3847;-1.6631,-1.2724,-.3677;-1.5024,-.5834,-1.0431;-1.7796,.6673,1.675;-2.1561,1.3459,1.0664;2.5148,-1.0702,-1.67;1.8613,-1.6222,-1.1916;-1.1124,.9489,-1.9248;-1.1322,1.0072,-2.885;-.1684,1.1227,-1.6496;.7021,-2.4279,-.1422;-.2036,-2.0229,-.2231;.5834,-3.3792,-.2269;1.3387,1.3564,-1.0693;1.2239,1.3,-.0927;1.7949,.523,-1.3118; 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 1953 GEPOL Volume 1037.3374 GEPOL Surface-area 821.2224 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59285888 606.54532362 -1293.13818251 -2155.74439510 862.60621259 -0.07500803 -1368.88649001 682.29363113 2.00630114 45.000010269277 45.000010269277 90.000020538554 -45.105285258983 -4.025234179292 -49.130519438276 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3193 -530.2833 -530.2192 -530.1132 -530.0421 -529.9970 -529.9735 -529.6991 -529.6632 -30.5749 -30.3878 -30.1978 -30.0465 -29.9993 -29.9284 -29.5948 -29.5390 -29.2648 -16.2768 -16.1784 -16.1013 -15.9386 -15.8260 -15.7843 -15.6689 -15.6164 -15.5580 -13.4444 -13.0677 -12.9528 -12.4194 -12.3016 -12.0923 -11.8881 -11.6839 -11.2825 -10.2052 -10.1681 -10.1426 -9.9906 -9.9192 -9.8973 -9.8700 -9.7225 -9.6227 2.8510 3.8051 4.4830 4.9630 5.0574 5.1651 6.1075 6.5254 7.4017 8.0078 8.4287 8.6513 8.8817 9.4327 9.5254 9.9309 10.1066 10.2528 21.9342 22.4819 22.9067 23.3272 23.4582 23.6950 23.9117 24.1665 24.6461 24.9810 25.2927 25.6552 25.9536 26.3329 26.5907 26.7277 26.9202 27.5026 27.6855 27.9158 28.1283 28.7633 29.0205 29.5396 30.2496 30.6672 30.8344 31.2279 31.4870 31.6052 32.3767 32.5716 32.6797 32.8164 33.1215 33.3076 33.7748 34.1409 34.7325 35.5559 36.3152 36.6455 38.7875 39.9710 40.3644 47.1834 47.5778 47.7953 48.0995 48.2368 48.3008 48.3772 48.4009 48.4552 48.5333 48.5380 48.5681 48.7151 48.7263 48.8111 48.8478 48.8660 48.9178 49.0237 49.0996 49.1987 49.3234 49.3545 49.5288 50.5527 50.8059 51.1225 52.7615 53.0421 53.1749 53.7374 53.7860 54.2386 54.7406 55.1967 56.3258 68.1529 68.4481 68.6925 69.1222 69.6160 69.9393 70.1166 70.7587 72.1792 73.5614 74.3500 74.5572 74.6569 74.9353 75.2962 75.8820 76.5402 76.5973 687.6529 688.9538 689.5805 693.4105 693.7576 695.3811 695.6989 696.3094 697.0645 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.952781 0.446785 0.450326 0.468837 0.454251 0.457402 -0.916688 0.456563 -0.911490 0.465621 0.463850 0.460257 -0.937011 0.457414 -0.898271 0.466407 -0.913216 0.464191 -0.906850 0.467871 0.472048 -0.903570 0.476263 0.470463 -0.957692 0.450051 0.448970 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9528 0.5532 0.5497 0.5312 0.5457 0.5426 8.9167 0.5434 8.9115 0.5344 0.5362 0.5397 8.9370 0.5426 8.8983 0.5336 8.9132 0.5358 8.9068 0.5321 0.5280 8.9036 0.5237 0.5295 8.9577 0.5499 0.5510 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9528 0.4468 0.4503 0.4688 0.4543 0.4574 -0.9167 0.4566 -0.9115 0.4656 0.4638 0.4603 -0.9370 0.4574 -0.8983 0.4664 -0.9132 0.4642 -0.9068 0.4679 0.4720 -0.9036 0.4763 0.4705 -0.9577 0.4501 0.4490 1.5836 0.8282 0.8207 0.7657 0.8147 0.7751 1.6215 0.7762 1.6338 0.8060 0.8083 0.7726 1.6132 0.8139 1.6835 0.8067 1.6288 0.8078 1.6796 0.7665 0.8040 1.6869 0.7997 0.7636 1.5837 0.8273 0.8261 1.5836 0.8282 0.8207 0.7657 0.8147 0.7751 1.6215 0.7762 1.6338 0.8060 0.8083 0.7726 1.6132 0.8139 1.6835 0.8067 1.6288 0.8078 1.6796 0.7665 0.8040 1.6869 0.7997 0.7636 1.5837 0.8273 0.8261 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6796 0.6917 0.1660 0.1491 0.1277 0.7632 0.6971 0.1182 0.7758 0.7769 0.6661 0.6648 0.7737 0.1661 0.1405 0.1381 0.6827 0.1867 0.1311 0.6382 0.6706 0.1521 0.1351 0.7634 0.6032 0.1973 0.6097 0.7612 0.6616 0.6737 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010487544 -686.523201592953 -1.98871 -0.31485 -2.30356 -1.90752 -0.22903 -2.13655 0.56653 -0.07213 0.49439 3.18051 8.08422 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 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9725,1.124,1.6305;1.358,.2426,1.8128;.0093,.9873,1.7057;-2.3081,.7059,2.4781;-1.7711,-.7538,.4505;3.2832,-1.0635,-1.0905;1.9646,-1.4307,2.0525;1.487,-1.7416,2.8271;-2.6719,2.3829,-.2205;-2.1477,1.9487,-.9283;1.5084,-1.8535,1.2944;-3.5774,2.1014,-.3847;-1.6631,-1.2724,-.3677;-1.5024,-.5834,-1.0431;-1.7796,.6673,1.675;-2.1561,1.3459,1.0664;2.5148,-1.0702,-1.67;1.8613,-1.6222,-1.1916;-1.1124,.9489,-1.9248;-1.1322,1.0072,-2.885;-.1684,1.1227,-1.6496;.7021,-2.4279,-.1422;-.2036,-2.0229,-.2231;.5834,-3.3792,-.2269;1.3387,1.3564,-1.0693;1.2239,1.3,-.0927;1.7949,.523,-1.3118; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 606.5453236244 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 3.025e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.019 sec 0 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9725,1.124,1.6305;1.358,.2426,1.8128;.0093,.9873,1.7057;-2.3081,.7059,2.4781;-1.7711,-.7538,.4505;3.2832,-1.0635,-1.0905;1.9646,-1.4307,2.0525;1.487,-1.7416,2.8271;-2.6719,2.3829,-.2205;-2.1477,1.9487,-.9283;1.5084,-1.8535,1.2944;-3.5774,2.1014,-.3847;-1.6631,-1.2724,-.3677;-1.5024,-.5834,-1.0431;-1.7796,.6673,1.675;-2.1561,1.3459,1.0664;2.5148,-1.0702,-1.67;1.8613,-1.6222,-1.1916;-1.1124,.9489,-1.9248;-1.1322,1.0072,-2.885;-.1684,1.1227,-1.6496;.7021,-2.4279,-.1422;-.2036,-2.0229,-.2231;.5834,-3.3792,-.2269;1.3387,1.3564,-1.0693;1.2239,1.3,-.0927;1.7949,.523,-1.3118; 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 1953 GEPOL Volume 1037.3374 GEPOL Surface-area 821.2224 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59284503 606.54532362 -1293.13816866 -2155.74348223 862.60531357 -0.07500760 -1368.88538110 682.29253607 2.00630273 45.000010270078 45.000010270078 90.000020540156 -45.105255616726 -4.025232761003 -49.130488377729 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3200 -530.2840 -530.2176 -530.1131 -530.0379 -529.9935 -529.9727 -529.6953 -529.6633 -30.5745 -30.3874 -30.1969 -30.0453 -29.9976 -29.9282 -29.5940 -29.5385 -29.2637 -16.2765 -16.1782 -16.1008 -15.9374 -15.8256 -15.7827 -15.6685 -15.6154 -15.5574 -13.4442 -13.0672 -12.9524 -12.4190 -12.3010 -12.0916 -11.8880 -11.6833 -11.2822 -10.2053 -10.1682 -10.1423 -9.9905 -9.9187 -9.8958 -9.8690 -9.7214 -9.6222 2.8514 3.8055 4.4834 4.9632 5.0584 5.1652 6.1081 6.5256 7.4023 8.0081 8.4292 8.6519 8.8822 9.4331 9.5257 9.9316 10.1071 10.2534 21.9345 22.4822 22.9073 23.3277 23.4589 23.6953 23.9121 24.1667 24.6468 24.9814 25.2931 25.6558 25.9540 26.3335 26.5917 26.7281 26.9207 27.5032 27.6861 27.9165 28.1286 28.7638 29.0214 29.5398 30.2498 30.6679 30.8349 31.2286 31.4874 31.6056 32.3771 32.5723 32.6801 32.8173 33.1218 33.3081 33.7753 34.1418 34.7328 35.5565 36.3156 36.6460 38.7878 39.9719 40.3648 47.1839 47.5787 47.7955 48.0997 48.2371 48.3017 48.3776 48.4012 48.4553 48.5340 48.5384 48.5685 48.7157 48.7268 48.8115 48.8487 48.8670 48.9180 49.0244 49.0999 49.1994 49.3236 49.3552 49.5296 50.5532 50.8065 51.1229 52.7618 53.0425 53.1753 53.7379 53.7863 54.2390 54.7409 55.1970 56.3266 68.1538 68.4488 68.6929 69.1227 69.6162 69.9396 70.1168 70.7593 72.1800 73.5616 74.3511 74.5580 74.6572 74.9357 75.2964 75.8829 76.5405 76.5978 687.6533 688.9551 689.5826 693.4116 693.7594 695.3817 695.6999 696.3097 697.0668 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.952787 0.446779 0.450324 0.468821 0.454212 0.457369 -0.916630 0.456584 -0.911471 0.465611 0.463798 0.460252 -0.936970 0.457417 -0.898275 0.466408 -0.913163 0.464184 -0.906815 0.467860 0.472026 -0.903576 0.476252 0.470459 -0.957639 0.450037 0.448932 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9528 0.5532 0.5497 0.5312 0.5458 0.5426 8.9166 0.5434 8.9115 0.5344 0.5362 0.5397 8.9370 0.5426 8.8983 0.5336 8.9132 0.5358 8.9068 0.5321 0.5280 8.9036 0.5237 0.5295 8.9576 0.5500 0.5511 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9528 0.4468 0.4503 0.4688 0.4542 0.4574 -0.9166 0.4566 -0.9115 0.4656 0.4638 0.4603 -0.9370 0.4574 -0.8983 0.4664 -0.9132 0.4642 -0.9068 0.4679 0.4720 -0.9036 0.4763 0.4705 -0.9576 0.4500 0.4489 1.5836 0.8282 0.8207 0.7657 0.8148 0.7751 1.6216 0.7762 1.6338 0.8060 0.8083 0.7726 1.6133 0.8139 1.6835 0.8067 1.6288 0.8078 1.6796 0.7665 0.8041 1.6869 0.7997 0.7636 1.5838 0.8273 0.8261 1.5836 0.8282 0.8207 0.7657 0.8148 0.7751 1.6216 0.7762 1.6338 0.8060 0.8083 0.7726 1.6133 0.8139 1.6835 0.8067 1.6288 0.8078 1.6796 0.7665 0.8041 1.6869 0.7997 0.7636 1.5838 0.8273 0.8261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6796 0.6917 0.1660 0.1491 0.1277 0.7632 0.6972 0.1181 0.7758 0.7769 0.6662 0.6649 0.7737 0.1661 0.1405 0.1380 0.6827 0.1867 0.1311 0.6382 0.6707 0.1521 0.1351 0.7634 0.6032 0.1973 0.6098 0.7612 0.6616 0.6738 0 1 0 2 0 25 1 6 2 14 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 15 9 18 10 21 12 13 12 22 13 18 14 15 16 17 16 26 17 21 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010487544 -686.523187744632 -1.98871 -0.31482 -2.30354 -1.90752 -0.22904 -2.13656 0.56653 -0.07197 0.49456 3.18053 8.08426