Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5108,-.0645,.4584;-.3206,-1.3865,.0875;.0054,.155,1.7329;.1757,.7922,-.4532;-1.9471,.2202,.4057;-2.7062,-.363,-.5595;1.8831,.8179,-.5667;2.5761,-.2473,2.1785;4.5784,3.0772,.0081;-5.5385,-2.5485,-.2483;2.8643,.7439,-.5457;3.2848,1.6984,-.5872;-3.3456,-.8416,-1.2901;-3.8709,-1.6051,-.8141;3.1079,.2924,.3575;-2.7741,-1.2541,-1.9552;3.8988,3.0173,-.6745;4.374,3.0977,-1.5105;3.3879,-.337,1.6627;3.4881,-1.2884,1.5213;-4.5929,-2.6624,-.0955;-4.4761,-2.5018,.8512;-2.1595,1.1597,.4688; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 634.6899818151 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 1.895e-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 0.019 sec Total time needed 0.029 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5108,-.0645,.4584;-.3206,-1.3865,.0875;.0054,.155,1.7329;.1757,.7922,-.4532;-1.9471,.2202,.4057;-2.7062,-.363,-.5595;1.8831,.8179,-.5667;2.5761,-.2473,2.1785;4.5784,3.0772,.0081;-5.5385,-2.5485,-.2483;2.8643,.7439,-.5457;3.2848,1.6984,-.5872;-3.3456,-.8416,-1.2901;-3.8709,-1.6051,-.8141;3.1079,.2924,.3575;-2.7741,-1.2541,-1.9552;3.8988,3.0173,-.6745;4.374,3.0977,-1.5105;3.3879,-.337,1.6627;3.4881,-1.2884,1.5213;-4.5929,-2.6624,-.0955;-4.4761,-2.5018,.8512;-2.1595,1.1597,.4688; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1649 GEPOL Volume 1063.1555 GEPOL Surface-area 815.1320 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16025347 634.68998182 -1416.85023529 -2336.13575631 919.28552102 -0.14649405 -1559.39782387 777.23757039 2.00633356 45.999977465080 45.999977465080 91.999954930161 -49.264054395030 -4.186948512481 -53.451002907511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -681.9415 -681.5623 -681.5434 -531.9980 -531.9730 -531.2446 -531.2138 -531.2133 -530.6878 -192.1309 -35.6954 -34.4656 -34.2897 -32.4205 -32.3499 -31.1971 -31.0887 -30.9813 -30.4046 -17.9104 -17.6633 -17.5548 -17.5326 -17.3069 -16.7515 -16.6990 -16.6895 -16.1100 -15.3382 -15.1234 -13.9846 -13.7830 -13.2285 -13.0606 -12.9617 -12.7858 -12.5565 -12.4355 -12.1834 -12.0000 -11.5669 -11.4063 -11.1805 -11.0701 -10.9338 -10.5158 3.0782 3.2666 3.7928 4.2367 4.7337 5.4383 5.8060 5.9433 5.9641 7.1060 7.7234 8.0307 8.3249 9.2369 9.4911 9.9002 10.4488 12.3795 12.4927 13.5025 14.9207 20.8771 21.1868 22.0260 22.3876 22.5815 22.7975 23.7372 24.0943 24.2610 24.6373 25.5485 25.7652 25.9282 26.0851 26.3569 26.4647 27.4006 27.8145 28.2206 28.6457 29.3999 30.3165 30.6805 31.0203 31.3323 31.4917 31.5361 31.8817 31.9939 32.1461 32.3907 32.7575 32.8788 33.2794 33.8120 34.0728 34.5720 34.7925 35.3757 35.9348 36.1107 36.4623 37.0267 37.8150 38.5958 39.6441 40.3648 42.6375 45.0456 45.7271 46.1378 46.3084 46.3910 46.5307 46.7182 47.2078 47.2849 47.3851 47.6322 47.6557 47.6851 47.7908 48.1598 48.5841 48.7734 48.8843 48.9653 49.1225 49.4514 49.9007 50.1805 51.6781 51.7553 52.5160 52.9377 53.9403 56.1491 61.9763 64.6086 64.6492 64.9332 65.4538 66.2492 67.3699 68.2333 70.2553 71.7187 71.9082 71.9383 72.2356 73.5974 76.4452 77.3297 78.6187 80.3839 82.7731 87.1973 88.6685 89.0019 270.5272 687.3850 688.0932 691.2144 693.6779 697.2100 697.4150 889.8608 890.7800 898.5417 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.707872 -0.397034 -0.398799 -0.422647 -0.773005 0.546032 0.520711 0.488977 0.492880 0.492170 -0.885017 0.522669 -0.862770 0.519025 0.520545 0.515508 -0.852595 0.493323 -0.854533 0.491909 -0.852592 0.491805 0.495566 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2921 9.3970 9.3988 9.4226 8.7730 0.4540 0.4793 0.5110 0.5071 0.5078 8.8850 0.4773 8.8628 0.4810 0.4795 0.4845 8.8526 0.5067 8.8545 0.5081 8.8526 0.5082 0.5044 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7079 -0.3970 -0.3988 -0.4226 -0.7730 0.5460 0.5207 0.4890 0.4929 0.4922 -0.8850 0.5227 -0.8628 0.5190 0.5205 0.5155 -0.8526 0.4933 -0.8545 0.4919 -0.8526 0.4918 0.4956 3.6499 0.9997 1.0009 0.9894 1.8734 0.7135 0.7520 0.7528 0.7425 0.7430 1.7140 0.7501 1.7428 0.7522 0.7519 0.7236 1.7370 0.7421 1.7346 0.7433 1.7351 0.7436 0.7372 3.6499 0.9997 1.0009 0.9894 1.8734 0.7135 0.7520 0.7528 0.7425 0.7430 1.7140 0.7501 1.7428 0.7522 0.7519 0.7236 1.7370 0.7421 1.7346 0.7433 1.7351 0.7436 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 0.9537 0.8205 0.8497 0.1274 0.2577 0.7264 0.4489 0.6192 0.7358 0.7424 0.7433 0.5136 0.5219 0.2357 0.5204 0.7205 0.2309 0.2302 0.7421 0.7438 0.7435 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007113509 -782.099600744135 2.28346 -2.06625 0.21721 1.09185 -0.68770 0.40415 -3.48632 2.55362 -0.93270 1.03944 2.64205 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5088,-.069,.462;-.3173,-1.3922,.0919;.0035,.1517,1.7393;.181,.7863,-.4489;-1.9454,.2168,.4069;-2.7093,-.3566,-.56;1.883,.8162,-.5708;2.5697,-.2515,2.1771;4.5819,3.08,.0023;-5.5418,-2.5413,-.2502;2.8643,.7448,-.5448;3.2817,1.6991,-.5955;-3.3448,-.8414,-1.2882;-3.8607,-1.6096,-.8133;3.1054,.3047,.364;-2.7723,-1.246,-1.9575;3.8987,3.0182,-.6767;4.3731,3.0927,-1.5137;3.3833,-.3354,1.6641;3.4871,-1.2844,1.5213;-4.5962,-2.6608,-.0989;-4.478,-2.5071,.847;-2.156,1.1563,.4749; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 634.6829071089 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 1.901e-02 Time for diagonalization 0.018 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 0.034 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5088,-.069,.462;-.3173,-1.3922,.0919;.0035,.1517,1.7393;.181,.7863,-.4489;-1.9454,.2168,.4069;-2.7093,-.3566,-.56;1.883,.8162,-.5708;2.5697,-.2515,2.1771;4.5819,3.08,.0023;-5.5418,-2.5413,-.2502;2.8643,.7448,-.5448;3.2817,1.6991,-.5955;-3.3448,-.8414,-1.2882;-3.8607,-1.6096,-.8133;3.1054,.3047,.364;-2.7723,-1.246,-1.9575;3.8987,3.0182,-.6767;4.3731,3.0927,-1.5137;3.3833,-.3354,1.6641;3.4871,-1.2844,1.5213;-4.5962,-2.6608,-.0989;-4.478,-2.5071,.847;-2.156,1.1563,.4749; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1649 GEPOL Volume 1063.2351 GEPOL Surface-area 814.9628 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16031348 634.68290711 -1416.84322059 -2336.10709623 919.26387565 -0.14638926 -1559.40717104 777.24685756 2.00632162 45.999981341545 45.999981341545 91.999962683090 -49.265049368307 -4.186986766355 -53.452036134662 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -681.9541 -681.5620 -681.5429 -531.9993 -531.9826 -531.2380 -531.2227 -531.2128 -530.6890 -192.1434 -35.6911 -34.4673 -34.2843 -32.4296 -32.3650 -31.2032 -31.0953 -30.9916 -30.4060 -17.9228 -17.6751 -17.5704 -17.5520 -17.3031 -16.7363 -16.7093 -16.6969 -16.1084 -15.3364 -15.1204 -13.9860 -13.7860 -13.2296 -13.0699 -12.9651 -12.7880 -12.5602 -12.4391 -12.1859 -11.9995 -11.5698 -11.4089 -11.1818 -11.0720 -10.9362 -10.5172 3.0840 3.2721 3.7948 4.2376 4.7333 5.4497 5.8121 5.9504 5.9639 7.1003 7.7274 8.0381 8.3348 9.2477 9.4971 9.9053 10.4348 12.3725 12.4842 13.4714 14.8834 20.8465 21.1860 22.0334 22.3936 22.5984 22.7581 23.7101 24.0796 24.2553 24.6459 25.5470 25.7607 25.9378 26.0910 26.3769 26.4875 27.4020 27.8040 28.2190 28.6567 29.4086 30.3093 30.7023 31.0280 31.3380 31.4907 31.5465 31.8895 31.9857 32.1348 32.3896 32.7447 32.8899 33.2771 33.8104 34.0918 34.5657 34.7862 35.4058 35.9379 36.0859 36.4451 37.0112 37.8180 38.6156 39.6602 40.3832 42.6397 45.0292 45.7109 46.1143 46.3083 46.3830 46.5268 46.7115 47.1987 47.2839 47.3787 47.6264 47.6641 47.6867 47.7834 48.1490 48.5695 48.7613 48.8574 48.9554 49.0768 49.4435 49.9111 50.1814 51.6696 51.7383 52.5229 52.9329 53.9227 56.1335 61.9394 64.6277 64.6704 64.9366 65.4580 66.2206 67.3202 68.2348 70.2104 71.7927 71.9199 71.9661 72.2443 73.5770 76.4781 77.3903 78.6553 80.4464 82.7576 87.1549 88.6462 88.9460 270.4885 687.3896 688.0803 691.2134 693.6876 697.2183 697.3888 889.8485 890.7402 898.5060 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709798 -0.397599 -0.399767 -0.422635 -0.773162 0.545824 0.520733 0.489049 0.492739 0.492216 -0.884905 0.522578 -0.862474 0.519284 0.520718 0.515813 -0.852555 0.493121 -0.854770 0.491766 -0.852920 0.491602 0.495548 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2902 9.3976 9.3998 9.4226 8.7732 0.4542 0.4793 0.5110 0.5073 0.5078 8.8849 0.4774 8.8625 0.4807 0.4793 0.4842 8.8526 0.5069 8.8548 0.5082 8.8529 0.5084 0.5045 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7098 -0.3976 -0.3998 -0.4226 -0.7732 0.5458 0.5207 0.4890 0.4927 0.4922 -0.8849 0.5226 -0.8625 0.5193 0.5207 0.5158 -0.8526 0.4931 -0.8548 0.4918 -0.8529 0.4916 0.4955 3.6473 0.9991 0.9997 0.9895 1.8734 0.7140 0.7520 0.7527 0.7427 0.7430 1.7142 0.7504 1.7430 0.7520 0.7516 0.7234 1.7370 0.7422 1.7341 0.7434 1.7342 0.7437 0.7372 3.6473 0.9991 0.9997 0.9895 1.8734 0.7140 0.7520 0.7527 0.7427 0.7430 1.7142 0.7504 1.7430 0.7520 0.7516 0.7234 1.7370 0.7422 1.7341 0.7434 1.7342 0.7437 0.7372 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9638 0.9520 0.8202 0.8496 0.1277 0.2578 0.7265 0.4494 0.6189 0.7356 0.7426 0.7433 0.5142 0.5222 0.2355 0.5209 0.7202 0.2301 0.2297 0.7423 0.7440 0.7436 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007114404 -782.099705912471 2.26975 -2.05374 0.21601 1.13907 -0.71459 0.42448 -3.53491 2.57340 -0.96151 1.07301 2.72737 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5048,-.0745,.4688;-.3116,-1.399,.1008;.0041,.1491,1.7485;.1872,.7788,-.443;-1.9416,.2115,.4113;-2.7038,-.3598,-.5577;1.8811,.8229,-.5734;2.5623,-.2509,2.1759;4.5849,3.0878,-.0075;-5.5444,-2.5396,-.2551;2.8623,.7465,-.5461;3.2855,1.6968,-.5934;-3.3419,-.8362,-1.2869;-3.8664,-1.5982,-.8156;3.0983,.3018,.3607;-2.7737,-1.2427,-1.9587;3.8976,3.0199,-.682;4.3708,3.0862,-1.5206;3.3772,-.3303,1.6644;3.4862,-1.2782,1.5266;-4.5979,-2.6579,-.1071;-4.4783,-2.5138,.8389;-2.1509,1.1511,.4834; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 634.7621737632 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 1.888e-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 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5048,-.0745,.4688;-.3116,-1.399,.1008;.0041,.1491,1.7485;.1872,.7788,-.443;-1.9416,.2115,.4113;-2.7038,-.3598,-.5577;1.8811,.8229,-.5734;2.5623,-.2509,2.1759;4.5849,3.0878,-.0075;-5.5444,-2.5396,-.2551;2.8623,.7465,-.5461;3.2855,1.6968,-.5934;-3.3419,-.8362,-1.2869;-3.8664,-1.5982,-.8156;3.0983,.3018,.3607;-2.7737,-1.2427,-1.9587;3.8976,3.0199,-.682;4.3708,3.0862,-1.5206;3.3772,-.3303,1.6644;3.4862,-1.2782,1.5266;-4.5979,-2.6579,-.1071;-4.4783,-2.5138,.8389;-2.1509,1.1511,.4834; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1647 GEPOL Volume 1063.1139 GEPOL Surface-area 814.6941 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16034661 634.76217376 -1416.92252037 -2336.25557700 919.33305663 -0.14630716 -1559.41157193 777.25122532 2.00631600 45.999980787309 45.999980787309 91.999961574618 -49.265777247800 -4.187027584739 -53.452804832539 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -681.9660 -681.5650 -681.5466 -531.9976 -531.9846 -531.2344 -531.2154 -531.2019 -530.6906 -192.1594 -35.6892 -34.4718 -34.2813 -32.4369 -32.3798 -31.2048 -31.0957 -30.9956 -30.4075 -17.9383 -17.6876 -17.5868 -17.5717 -17.3007 -16.7188 -16.7076 -16.6972 -16.1070 -15.3360 -15.1182 -13.9866 -13.7879 -13.2315 -13.0743 -12.9699 -12.7879 -12.5563 -12.4410 -12.1917 -12.0017 -11.5751 -11.4140 -11.1805 -11.0706 -10.9366 -10.5194 3.0919 3.2775 3.7968 4.2404 4.7338 5.4637 5.8195 5.9579 5.9635 7.0936 7.7365 8.0411 8.3466 9.2363 9.4916 9.9227 10.4695 12.3560 12.4683 13.4527 14.8434 20.8337 21.1875 22.0198 22.3797 22.6075 22.7626 23.6957 24.0753 24.2595 24.6384 25.5534 25.7574 25.9473 26.0896 26.3918 26.4950 27.4173 27.8204 28.2335 28.6517 29.4062 30.3026 30.7072 31.0294 31.3344 31.4941 31.5221 31.8910 31.9917 32.1515 32.3933 32.7488 32.8959 33.2656 33.8030 34.1016 34.5644 34.7920 35.3890 35.9414 36.0936 36.4384 37.0193 37.8486 38.6555 39.6501 40.4042 42.6163 45.0206 45.6892 46.0924 46.3107 46.3705 46.5219 46.7002 47.1996 47.2722 47.3646 47.6215 47.6722 47.6881 47.7867 48.1611 48.5794 48.7422 48.8352 48.9648 49.0369 49.4478 49.9175 50.1900 51.6625 51.7388 52.5126 52.9552 53.9115 56.1274 61.9106 64.6498 64.7060 64.9604 65.4596 66.1794 67.2821 68.2041 70.1768 71.8190 71.9196 71.9922 72.2858 73.5640 76.5502 77.4660 78.6908 80.5258 82.7301 87.1057 88.6210 88.8914 270.4528 687.3984 688.0987 691.2365 693.6894 697.2336 697.4047 889.8354 890.7024 898.4727 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711566 -0.398217 -0.400768 -0.422421 -0.773457 0.546262 0.520729 0.488893 0.492525 0.492044 -0.884692 0.522473 -0.862250 0.519276 0.520829 0.516087 -0.852504 0.492822 -0.854705 0.491560 -0.853017 0.491336 0.495629 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2884 9.3982 9.4008 9.4224 8.7735 0.4537 0.4793 0.5111 0.5075 0.5080 8.8847 0.4775 8.8622 0.4807 0.4792 0.4839 8.8525 0.5072 8.8547 0.5084 8.8530 0.5087 0.5044 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7116 -0.3982 -0.4008 -0.4224 -0.7735 0.5463 0.5207 0.4889 0.4925 0.4920 -0.8847 0.5225 -0.8622 0.5193 0.5208 0.5161 -0.8525 0.4928 -0.8547 0.4916 -0.8530 0.4913 0.4956 3.6448 0.9984 0.9984 0.9898 1.8730 0.7136 0.7519 0.7531 0.7428 0.7431 1.7143 0.7508 1.7430 0.7524 0.7516 0.7231 1.7371 0.7424 1.7342 0.7436 1.7340 0.7439 0.7371 3.6448 0.9984 0.9984 0.9898 1.8730 0.7136 0.7519 0.7531 0.7428 0.7431 1.7143 0.7508 1.7430 0.7524 0.7516 0.7231 1.7371 0.7424 1.7342 0.7436 1.7340 0.7439 0.7371 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9630 0.9502 0.8201 0.8498 0.1280 0.2573 0.7264 0.4494 0.6186 0.7355 0.7429 0.7435 0.5149 0.5223 0.2351 0.5216 0.7200 0.2298 0.2296 0.7426 0.7442 0.7439 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007116715 -782.099737933271 2.23368 -2.03402 0.19966 1.17888 -0.75507 0.42381 -3.60161 2.61753 -0.98408 1.08991 2.77033 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5014,-.0802,.4764;-.308,-1.4052,.1093;.0065,.1441,1.7569;.1917,.772,-.4357;-1.9378,.2066,.4173;-2.7,-.3616,-.5548;1.8796,.8223,-.5739;2.5544,-.2496,2.1767;4.587,3.0905,-.0175;-5.5478,-2.534,-.2621;2.8612,.748,-.5461;3.2827,1.698,-.5973;-3.3395,-.8323,-1.2857;-3.8641,-1.5963,-.8193;3.0971,.3068,.3623;-2.7736,-1.2338,-1.9624;3.8982,3.0222,-.6904;4.3718,3.0839,-1.5293;3.3712,-.3261,1.6675;3.4825,-1.2739,1.5285;-4.602,-2.6574,-.1145;-4.4818,-2.5187,.8325;-2.1458,1.1461,.4946; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 634.7557094076 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 1.887e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5014,-.0802,.4764;-.308,-1.4052,.1093;.0065,.1441,1.7569;.1917,.772,-.4357;-1.9378,.2066,.4173;-2.7,-.3616,-.5548;1.8796,.8223,-.5739;2.5544,-.2496,2.1767;4.587,3.0905,-.0175;-5.5478,-2.534,-.2621;2.8612,.748,-.5461;3.2827,1.698,-.5973;-3.3395,-.8323,-1.2857;-3.8641,-1.5963,-.8193;3.0971,.3068,.3623;-2.7736,-1.2338,-1.9624;3.8982,3.0222,-.6904;4.3718,3.0839,-1.5293;3.3712,-.3261,1.6675;3.4825,-1.2739,1.5285;-4.602,-2.6574,-.1145;-4.4818,-2.5187,.8325;-2.1458,1.1461,.4946; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1651 GEPOL Volume 1063.0133 GEPOL Surface-area 814.4263 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16040583 634.75570941 -1416.91611524 -2336.23335253 919.31723730 -0.14624115 -1559.40775105 777.24734522 2.00632110 45.999982627941 45.999982627941 91.999965255882 -49.265334719837 -4.186963044409 -53.452297764247 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -681.9730 -681.5670 -681.5509 -531.9990 -531.9913 -531.2305 -531.2121 -531.1958 -530.6915 -192.1650 -35.6922 -34.4767 -34.2823 -32.4379 -32.3859 -31.1987 -31.0886 -30.9916 -30.4086 -17.9470 -17.6914 -17.5911 -17.5794 -17.2982 -16.7084 -16.6982 -16.6914 -16.1080 -15.3386 -15.1190 -13.9843 -13.7843 -13.2320 -13.0767 -12.9729 -12.7900 -12.5578 -12.4429 -12.1962 -12.0034 -11.5787 -11.4180 -11.1773 -11.0664 -10.9328 -10.5206 3.0934 3.2774 3.7962 4.2394 4.7324 5.4714 5.8198 5.9593 5.9642 7.0911 7.7408 8.0360 8.3421 9.2297 9.4893 9.9132 10.4752 12.3479 12.4696 13.4448 14.8316 20.8203 21.1932 22.0250 22.3909 22.6176 22.7581 23.6807 24.0774 24.2545 24.6382 25.5499 25.7567 25.9492 26.0928 26.3983 26.5009 27.4168 27.8193 28.2281 28.6459 29.4059 30.3000 30.7074 31.0303 31.3329 31.4945 31.5195 31.8916 31.9871 32.1380 32.3902 32.7364 32.8949 33.2581 33.7972 34.1109 34.5604 34.7956 35.3954 35.9500 36.0944 36.4375 37.0296 37.8636 38.7036 39.6505 40.4277 42.6167 45.0190 45.6844 46.0908 46.3139 46.3707 46.5215 46.6973 47.2005 47.2724 47.3697 47.6214 47.6799 47.6945 47.7903 48.1611 48.5697 48.7314 48.8293 48.9526 49.0146 49.4435 49.9205 50.1901 51.6534 51.7389 52.5031 52.9608 53.9099 56.1246 61.9121 64.6448 64.7031 64.9516 65.4808 66.1598 67.2696 68.1997 70.1651 71.8310 71.9180 71.9934 72.2965 73.5500 76.5094 77.4892 78.6525 80.5099 82.7233 87.0853 88.6165 88.8752 270.4470 687.3994 688.0941 691.2220 693.6734 697.2187 697.3920 889.8363 890.6916 898.4615 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711848 -0.398254 -0.401139 -0.422252 -0.773319 0.546488 0.520780 0.488752 0.492306 0.491826 -0.884435 0.522400 -0.861889 0.519319 0.520808 0.516270 -0.852605 0.492603 -0.854790 0.491527 -0.853182 0.491272 0.495665 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2882 9.3983 9.4011 9.4223 8.7733 0.4535 0.4792 0.5112 0.5077 0.5082 8.8844 0.4776 8.8619 0.4807 0.4792 0.4837 8.8526 0.5074 8.8548 0.5085 8.8532 0.5087 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7118 -0.3983 -0.4011 -0.4223 -0.7733 0.5465 0.5208 0.4888 0.4923 0.4918 -0.8844 0.5224 -0.8619 0.5193 0.5208 0.5163 -0.8526 0.4926 -0.8548 0.4915 -0.8532 0.4913 0.4957 3.6443 0.9984 0.9980 0.9900 1.8732 0.7135 0.7518 0.7534 0.7430 0.7433 1.7149 0.7511 1.7436 0.7525 0.7517 0.7229 1.7368 0.7426 1.7341 0.7436 1.7337 0.7440 0.7370 3.6443 0.9984 0.9980 0.9900 1.8732 0.7135 0.7518 0.7534 0.7430 0.7433 1.7149 0.7511 1.7436 0.7525 0.7517 0.7229 1.7368 0.7426 1.7341 0.7436 1.7337 0.7440 0.7370 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9630 0.9491 0.8197 0.8505 0.1285 0.2569 0.7264 0.4496 0.6181 0.7353 0.7431 0.7437 0.5158 0.5225 0.2345 0.5223 0.7199 0.2292 0.2294 0.7429 0.7443 0.7439 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007117371 -782.099754134426 2.20438 -2.01774 0.18664 1.22878 -0.79438 0.43440 -3.67504 2.66150 -1.01354 1.11839 2.84272 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5014,-.0802,.4764;-.308,-1.4052,.1093;.0065,.1441,1.7569;.1917,.772,-.4357;-1.9378,.2066,.4173;-2.7,-.3616,-.5548;1.8796,.8223,-.5739;2.5544,-.2496,2.1767;4.587,3.0905,-.0175;-5.5478,-2.534,-.2621;2.8612,.748,-.5461;3.2827,1.698,-.5973;-3.3395,-.8323,-1.2857;-3.8641,-1.5963,-.8193;3.0971,.3068,.3623;-2.7736,-1.2338,-1.9624;3.8982,3.0222,-.6904;4.3718,3.0839,-1.5293;3.3712,-.3261,1.6675;3.4825,-1.2739,1.5285;-4.602,-2.6574,-.1145;-4.4818,-2.5187,.8325;-2.1458,1.1461,.4946; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 634.7557094076 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 1.887e-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 0.036 sec Total time needed 0.043 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.5014,-.0802,.4764;-.308,-1.4052,.1093;.0065,.1441,1.7569;.1917,.772,-.4357;-1.9378,.2066,.4173;-2.7,-.3616,-.5548;1.8796,.8223,-.5739;2.5544,-.2496,2.1767;4.587,3.0905,-.0175;-5.5478,-2.534,-.2621;2.8612,.748,-.5461;3.2827,1.698,-.5973;-3.3395,-.8323,-1.2857;-3.8641,-1.5963,-.8193;3.0971,.3068,.3623;-2.7736,-1.2338,-1.9624;3.8982,3.0222,-.6904;4.3718,3.0839,-1.5293;3.3712,-.3261,1.6675;3.4825,-1.2739,1.5285;-4.602,-2.6574,-.1145;-4.4818,-2.5187,.8325;-2.1458,1.1461,.4946; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1651 GEPOL Volume 1063.0133 GEPOL Surface-area 814.4263 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16041010 634.75570941 -1416.91611951 -2336.23347981 919.31736030 -0.14624107 -1559.40797294 777.24756284 2.00632083 45.999982626590 45.999982626590 91.999965253180 -49.265341812117 -4.186963187544 -53.452304999661 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -681.9718 -681.5672 -681.5504 -531.9981 -531.9902 -531.2312 -531.2144 -531.1977 -530.6925 -192.1652 -35.6922 -34.4766 -34.2822 -32.4378 -32.3861 -31.1990 -31.0891 -30.9920 -30.4090 -17.9471 -17.6913 -17.5915 -17.5796 -17.2984 -16.7085 -16.6984 -16.6917 -16.1080 -15.3384 -15.1191 -13.9846 -13.7848 -13.2323 -13.0769 -12.9729 -12.7901 -12.5580 -12.4429 -12.1961 -12.0035 -11.5786 -11.4184 -11.1777 -11.0670 -10.9333 -10.5210 3.0932 3.2773 3.7961 4.2392 4.7325 5.4714 5.8194 5.9591 5.9640 7.0910 7.7406 8.0359 8.3419 9.2296 9.4891 9.9132 10.4748 12.3479 12.4693 13.4446 14.8314 20.8202 21.1928 22.0249 22.3908 22.6178 22.7578 23.6806 24.0771 24.2540 24.6380 25.5497 25.7565 25.9493 26.0926 26.3982 26.5008 27.4166 27.8192 28.2280 28.6457 29.4057 30.2997 30.7072 31.0301 31.3326 31.4944 31.5194 31.8914 31.9871 32.1379 32.3899 32.7363 32.8949 33.2579 33.7972 34.1109 34.5606 34.7956 35.3954 35.9499 36.0944 36.4374 37.0296 37.8637 38.7036 39.6504 40.4275 42.6168 45.0188 45.6843 46.0907 46.3139 46.3706 46.5213 46.6971 47.2002 47.2724 47.3692 47.6209 47.6800 47.6940 47.7901 48.1608 48.5695 48.7312 48.8289 48.9524 49.0143 49.4434 49.9201 50.1899 51.6530 51.7386 52.5028 52.9606 53.9099 56.1246 61.9119 64.6446 64.7029 64.9515 65.4807 66.1596 67.2693 68.1994 70.1649 71.8308 71.9179 71.9931 72.2962 73.5496 76.5090 77.4892 78.6524 80.5090 82.7229 87.0852 88.6163 88.8752 270.4468 687.3985 688.0931 691.2208 693.6725 697.2190 697.3921 889.8370 890.6917 898.4619 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711843 -0.398254 -0.401138 -0.422239 -0.773330 0.546474 0.520792 0.488758 0.492289 0.491822 -0.884412 0.522401 -0.861842 0.519320 0.520807 0.516288 -0.852612 0.492584 -0.854830 0.491539 -0.853217 0.491281 0.495678 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2882 9.3983 9.4011 9.4222 8.7733 0.4535 0.4792 0.5112 0.5077 0.5082 8.8844 0.4776 8.8618 0.4807 0.4792 0.4837 8.8526 0.5074 8.8548 0.5085 8.8532 0.5087 0.5043 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7118 -0.3983 -0.4011 -0.4222 -0.7733 0.5465 0.5208 0.4888 0.4923 0.4918 -0.8844 0.5224 -0.8618 0.5193 0.5208 0.5163 -0.8526 0.4926 -0.8548 0.4915 -0.8532 0.4913 0.4957 3.6443 0.9984 0.9980 0.9900 1.8731 0.7135 0.7518 0.7534 0.7430 0.7433 1.7149 0.7511 1.7436 0.7525 0.7517 0.7229 1.7368 0.7426 1.7340 0.7436 1.7336 0.7439 0.7370 3.6443 0.9984 0.9980 0.9900 1.8731 0.7135 0.7518 0.7534 0.7430 0.7433 1.7149 0.7511 1.7436 0.7525 0.7517 0.7229 1.7368 0.7426 1.7340 0.7436 1.7336 0.7439 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9630 0.9491 0.8197 0.8506 0.1285 0.2568 0.7264 0.4497 0.6180 0.7352 0.7431 0.7437 0.5159 0.5225 0.2344 0.5223 0.7198 0.2292 0.2294 0.7429 0.7443 0.7439 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007117371 -782.099758407560 2.20438 -2.01805 0.18633 1.22878 -0.79446 0.43432 -3.67504 2.66134 -1.01370 1.11846 2.84289