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:.0145,-1.1723,.5482;.8599,-2.2814,.5073;-1.2523,-1.5773,.9652;.5246,-.2067,1.4135;-.0566,-.534,-.8021;-1.0559,.7416,-.8604;1.2756,-.0884,-1.2919;4.3958,-1.075,-.0329;-.2446,2.4046,1.5387;-3.6116,-.479,.2157;2.2276,.1804,-1.5962;2.4268,1.0459,-1.2068;-1.7225,1.4958,-.8188;-1.4323,2.0922,-.0288;2.9111,-.5203,-1.191;-2.623,1.0599,-.5696;-.9707,2.9052,1.147;-1.6651,2.8856,1.8171;3.7937,-1.5007,-.6573;3.2583,-2.0989,-.1202;-3.8945,.3431,-.2057;-4.3183,.8463,.5016;-.4119,-1.1338,-1.4712; 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 675.6021329273 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.039e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:.0145,-1.1723,.5482;.8599,-2.2814,.5073;-1.2523,-1.5773,.9652;.5246,-.2067,1.4135;-.0566,-.534,-.8021;-1.0559,.7416,-.8604;1.2756,-.0884,-1.2919;4.3958,-1.075,-.0329;-.2446,2.4046,1.5387;-3.6116,-.479,.2157;2.2276,.1804,-1.5962;2.4268,1.0459,-1.2068;-1.7225,1.4958,-.8188;-1.4323,2.0922,-.0288;2.9111,-.5203,-1.191;-2.623,1.0599,-.5696;-.9707,2.9052,1.147;-1.6651,2.8856,1.8171;3.7937,-1.5007,-.6573;3.2583,-2.0989,-.1202;-3.8945,.3431,-.2057;-4.3183,.8463,.5016;-.4119,-1.1338,-1.4712; 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 1644 GEPOL Volume 1063.7843 GEPOL Surface-area 807.7090 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16668378 675.60213293 -1457.76881671 -2415.20358861 957.43477190 -0.16892475 -1559.38147975 777.21479597 2.00637132 46.000019463255 46.000019463255 92.000038926510 -49.259300112665 -4.187564497246 -53.446864609911 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 -681.5570 -681.5545 -681.5400 -532.2895 -531.8963 -531.3759 -531.1494 -531.1348 -531.0299 -192.0985 -35.5871 -34.2842 -34.2451 -32.6777 -32.3707 -31.2544 -31.1009 -30.9348 -30.5268 -17.8183 -17.7693 -17.5530 -17.4800 -17.3552 -16.8371 -16.6236 -16.6098 -16.0398 -15.2316 -15.1124 -13.9330 -13.6654 -13.2210 -13.0545 -12.9365 -12.9057 -12.8244 -12.6702 -12.0625 -11.9620 -11.4790 -11.4577 -11.1354 -10.9393 -10.9087 -10.7070 2.7635 3.2308 3.8914 4.2597 4.6603 5.5821 5.7800 6.0471 6.5722 7.1210 7.7833 7.9076 8.5004 8.9853 9.6338 9.7366 10.5103 11.6486 13.2696 13.4098 14.9667 20.5304 21.0679 21.5038 21.9821 23.2210 23.4441 23.7660 24.1739 24.8133 25.2561 25.8394 26.0029 26.0881 26.1247 26.4864 26.7832 27.5692 28.3086 28.7900 28.8325 29.6234 29.7202 30.2095 30.6727 31.0117 31.3868 31.5645 31.8367 32.2589 32.4378 32.6509 32.9576 33.0191 33.7102 34.1794 34.8752 35.0936 35.3893 36.3802 36.6291 36.8542 37.1407 37.4860 38.1024 38.7752 39.8022 40.2352 40.5805 44.9336 45.9054 46.0779 46.1739 46.3361 46.4460 46.7891 47.0607 47.1995 47.3705 47.4379 47.6649 47.7227 47.9200 48.2231 48.6436 48.7290 48.9852 49.1216 49.1397 49.5163 49.6271 49.7916 51.7008 52.1320 52.5217 53.1211 54.5230 56.1765 60.9078 64.6637 64.7285 64.7428 66.4659 67.0102 67.5943 68.1981 69.8927 71.3937 71.9477 72.0625 72.2369 72.8509 75.8540 77.2267 77.9417 78.9162 83.1795 87.9699 88.7839 89.0323 270.3408 687.1199 688.5764 691.1196 694.3094 696.8754 697.6576 890.6337 891.2606 899.4970 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 0.712418 -0.402088 -0.400275 -0.402811 -0.798380 0.528779 0.542284 0.496322 0.485895 0.485289 -0.847428 0.521515 -0.886449 0.514476 0.527913 0.513085 -0.855108 0.489187 -0.852073 0.491837 -0.855256 0.489163 0.501705 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 4.2876 9.4021 9.4003 9.4028 8.7984 0.4712 0.4577 0.5037 0.5141 0.5147 8.8474 0.4785 8.8864 0.4855 0.4721 0.4869 8.8551 0.5108 8.8521 0.5082 8.8553 0.5108 0.4983 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 0.7124 -0.4021 -0.4003 -0.4028 -0.7984 0.5288 0.5423 0.4963 0.4859 0.4853 -0.8474 0.5215 -0.8864 0.5145 0.5279 0.5131 -0.8551 0.4892 -0.8521 0.4918 -0.8553 0.4892 0.5017 3.6507 0.9989 1.0007 0.9948 1.8814 0.7444 0.7268 0.7397 0.7540 0.7549 1.7702 0.7182 1.7190 0.7606 0.7397 0.7623 1.7300 0.7459 1.7412 0.7528 1.7290 0.7459 0.7306 3.6507 0.9989 1.0007 0.9948 1.8814 0.7444 0.7268 0.7397 0.7540 0.7549 1.7702 0.7182 1.7190 0.7606 0.7397 0.7623 1.7300 0.7459 1.7412 0.7528 1.7290 0.7459 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9431 0.9554 0.9478 0.7285 0.1677 0.2127 0.7231 0.5733 0.5095 0.7397 0.7414 0.7413 0.7160 0.4911 0.5382 0.5392 0.2220 0.2479 0.2222 0.7463 0.7286 0.7464 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008328235 -782.104627214717 -0.75457 1.25382 0.49925 11.90221 -9.18811 2.71409 -6.21407 6.07092 -0.14315 2.76334 7.02385 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:.0202,-1.1713,.5514;.873,-2.276,.5156;-1.2443,-1.5847,.9669;.523,-.2041,1.4184;-.0545,-.5345,-.7991;-1.0534,.7408,-.8549;1.2779,-.0839,-1.2876;4.3884,-1.0795,-.0325;-.2447,2.4026,1.5409;-3.6172,-.4742,.2111;2.2289,.1802,-1.6005;2.4317,1.0483,-1.218;-1.7204,1.4942,-.8165;-1.4432,2.0841,-.0172;2.9109,-.5195,-1.1936;-2.6257,1.057,-.5868;-.9707,2.9029,1.1485;-1.6642,2.8873,1.8196;3.7887,-1.5028,-.6601;3.2462,-2.0965,-.1249;-3.8969,.3486,-.209;-4.3186,.8512,.4986;-.4065,-1.1372,-1.469; 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 675.5921073336 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.033e-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 0.018 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:.0202,-1.1713,.5514;.873,-2.276,.5156;-1.2443,-1.5847,.9669;.523,-.2041,1.4184;-.0545,-.5345,-.7991;-1.0534,.7408,-.8549;1.2779,-.0839,-1.2876;4.3884,-1.0795,-.0325;-.2447,2.4026,1.5409;-3.6172,-.4742,.2111;2.2289,.1802,-1.6005;2.4317,1.0483,-1.218;-1.7204,1.4942,-.8165;-1.4432,2.0841,-.0172;2.9109,-.5195,-1.1936;-2.6257,1.057,-.5868;-.9707,2.9029,1.1485;-1.6642,2.8873,1.8196;3.7887,-1.5028,-.6601;3.2462,-2.0965,-.1249;-3.8969,.3486,-.209;-4.3186,.8512,.4986;-.4065,-1.1372,-1.469; 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 1641 GEPOL Volume 1063.1461 GEPOL Surface-area 807.1914 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16679013 675.59210733 -1457.75889747 -2415.17875136 957.41985390 -0.16900899 -1559.38506750 777.21827737 2.00636695 46.000023430532 46.000023430532 92.000046861064 -49.259676634285 -4.187641094354 -53.447317728639 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 -681.5587 -681.5550 -681.5328 -532.2945 -531.8897 -531.3740 -531.1531 -531.1312 -531.0389 -192.0976 -35.5869 -34.2836 -34.2393 -32.6816 -32.3686 -31.2582 -31.1083 -30.9410 -30.5249 -17.8157 -17.7721 -17.5546 -17.4812 -17.3584 -16.8375 -16.6287 -16.6163 -16.0388 -15.2284 -15.1126 -13.9326 -13.6651 -13.2201 -13.0631 -12.9406 -12.9027 -12.8232 -12.6718 -12.0578 -11.9620 -11.4808 -11.4557 -11.1358 -10.9425 -10.9074 -10.7101 2.7654 3.2353 3.8945 4.2593 4.6533 5.5850 5.7888 6.0480 6.5785 7.1319 7.7719 7.9111 8.5043 8.9961 9.6433 9.7412 10.5202 11.6601 13.2656 13.4051 14.9737 20.5247 21.0844 21.4911 21.9715 23.1914 23.4658 23.7666 24.1733 24.8109 25.2685 25.8406 26.0078 26.1024 26.1318 26.4678 26.7952 27.5678 28.3052 28.7872 28.8080 29.6125 29.7145 30.1969 30.6718 31.0050 31.3744 31.5750 31.8468 32.2715 32.4373 32.6389 32.9434 33.0076 33.7265 34.1770 34.8821 35.0948 35.3905 36.3885 36.6260 36.8645 37.1674 37.4651 38.1107 38.8503 39.8124 40.2233 40.5938 44.9200 45.9191 46.0859 46.1798 46.3732 46.4554 46.7946 47.0512 47.1940 47.3657 47.4379 47.6652 47.7204 47.9230 48.2138 48.6541 48.7112 48.9811 49.1347 49.1597 49.5291 49.6020 49.7932 51.7090 52.1409 52.5026 53.1293 54.5132 56.1723 60.9362 64.6775 64.7411 64.7537 66.4498 66.9968 67.5578 68.1937 69.9037 71.4052 71.9593 72.0666 72.2551 72.8611 75.8278 77.2673 77.9692 78.9309 83.1861 87.9382 88.8060 89.0421 270.3391 687.1292 688.6005 691.1126 694.3135 696.8892 697.6630 890.6420 891.2549 899.4834 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 0.712436 -0.402804 -0.400236 -0.402313 -0.798322 0.529025 0.542322 0.496230 0.485911 0.485395 -0.847376 0.521618 -0.886872 0.514334 0.527702 0.513433 -0.855027 0.489273 -0.852230 0.491616 -0.855144 0.489069 0.501959 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 4.2876 9.4028 9.4002 9.4023 8.7983 0.4710 0.4577 0.5038 0.5141 0.5146 8.8474 0.4784 8.8869 0.4857 0.4723 0.4866 8.8550 0.5107 8.8522 0.5084 8.8551 0.5109 0.4980 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 0.7124 -0.4028 -0.4002 -0.4023 -0.7983 0.5290 0.5423 0.4962 0.4859 0.4854 -0.8474 0.5216 -0.8869 0.5143 0.5277 0.5134 -0.8550 0.4893 -0.8522 0.4916 -0.8551 0.4891 0.5020 3.6507 0.9982 1.0005 0.9955 1.8814 0.7441 0.7266 0.7398 0.7541 0.7546 1.7702 0.7181 1.7184 0.7606 0.7399 0.7621 1.7300 0.7458 1.7410 0.7535 1.7292 0.7460 0.7304 3.6507 0.9982 1.0005 0.9955 1.8814 0.7441 0.7266 0.7398 0.7541 0.7546 1.7702 0.7181 1.7184 0.7606 0.7399 0.7621 1.7300 0.7458 1.7410 0.7535 1.7292 0.7460 0.7304 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9411 0.9560 0.9484 0.7291 0.1675 0.2124 0.7229 0.5731 0.5096 0.7399 0.7414 0.7415 0.7159 0.4912 0.5376 0.5393 0.2224 0.2482 0.2218 0.7463 0.7279 0.7464 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008327723 -782.104691559087 -0.81737 1.28561 0.46824 11.90032 -9.18034 2.71998 -6.25615 6.09486 -0.16129 2.76470 7.02731 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:.0331,-1.1685,.5602;.9023,-2.2632,.5307;-1.2265,-1.6003,.972;.5222,-.1981,1.43;-.0481,-.5345,-.7903;-1.0523,.735,-.8492;1.2824,-.0787,-1.2862;4.3722,-1.0898,-.0309;-.2483,2.4,1.548;-3.6337,-.4668,.1976;2.2311,.1813,-1.611;2.4383,1.0528,-1.2368;-1.7182,1.4889,-.8117;-1.4396,2.0803,-.0143;2.9118,-.5179,-1.204;-2.6251,1.0554,-.5825;-.9746,2.898,1.1531;-1.6695,2.8833,1.8226;3.7771,-1.508,-.6654;3.2193,-2.0921,-.1344;-3.9038,.359,-.2208;-4.3275,.8591,.4854;-.3942,-1.1424,-1.4609; 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 675.5213843052 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.033e-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 0.016 sec Total time needed 0.035 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:.0331,-1.1685,.5602;.9023,-2.2632,.5307;-1.2265,-1.6003,.972;.5222,-.1981,1.43;-.0481,-.5345,-.7903;-1.0523,.735,-.8492;1.2824,-.0787,-1.2862;4.3722,-1.0898,-.0309;-.2483,2.4,1.548;-3.6337,-.4668,.1976;2.2311,.1813,-1.611;2.4383,1.0528,-1.2368;-1.7182,1.4889,-.8117;-1.4396,2.0803,-.0143;2.9118,-.5179,-1.204;-2.6251,1.0554,-.5825;-.9746,2.898,1.1531;-1.6695,2.8833,1.8226;3.7771,-1.508,-.6654;3.2193,-2.0921,-.1344;-3.9038,.359,-.2208;-4.3275,.8591,.4854;-.3942,-1.1424,-1.4609; 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 1635 GEPOL Volume 1061.8773 GEPOL Surface-area 806.2680 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16690976 675.52138431 -1457.68829407 -2415.02508637 957.33679230 -0.16922557 -1559.38996283 777.22305307 2.00636092 46.000029421563 46.000029421563 92.000058843125 -49.260268093933 -4.187770673306 -53.448038767239 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 -681.5609 -681.5573 -681.5269 -532.2996 -531.8761 -531.3710 -531.1521 -531.1340 -531.0508 -192.1009 -35.5858 -34.2849 -34.2310 -32.6855 -32.3682 -31.2587 -31.1203 -30.9503 -30.5241 -17.8216 -17.7662 -17.5579 -17.4897 -17.3583 -16.8337 -16.6379 -16.6233 -16.0370 -15.2244 -15.1141 -13.9318 -13.6643 -13.2184 -13.0763 -12.9442 -12.9000 -12.8237 -12.6750 -12.0536 -11.9641 -11.4834 -11.4543 -11.1328 -10.9426 -10.9143 -10.7137 2.7695 3.2434 3.8977 4.2609 4.6431 5.5887 5.8071 6.0492 6.5879 7.1422 7.7571 7.9166 8.5066 9.0192 9.6762 9.7362 10.5182 11.6787 13.2448 13.4017 14.9708 20.5163 21.0982 21.4620 21.9528 23.1968 23.4639 23.7769 24.1796 24.8197 25.2798 25.8402 26.0118 26.1116 26.1401 26.4609 26.8122 27.5791 28.3041 28.7784 28.7832 29.6142 29.7115 30.1919 30.6783 30.9890 31.3769 31.5689 31.8626 32.2936 32.4416 32.6309 32.9224 33.0033 33.7535 34.1700 34.8980 35.0938 35.3911 36.3838 36.6070 36.8663 37.2015 37.3763 38.1142 39.0142 39.8211 40.2244 40.6433 44.8991 45.9315 46.0869 46.1835 46.4162 46.4633 46.8046 47.0426 47.1919 47.3582 47.4417 47.6625 47.7145 47.9182 48.2098 48.6480 48.7127 48.9750 49.1409 49.1807 49.5497 49.5557 49.7969 51.7212 52.1450 52.4864 53.1288 54.4794 56.1557 60.9753 64.6995 64.7550 64.7814 66.4062 66.9793 67.5145 68.1721 69.9025 71.4422 71.9566 72.0805 72.2746 72.8802 75.7684 77.3480 78.0758 78.9425 83.2024 87.8820 88.8263 89.0346 270.3329 687.1433 688.6389 691.1423 694.3111 696.8925 697.6974 890.6480 891.2210 899.4421 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 0.712824 -0.404314 -0.400343 -0.401309 -0.797864 0.529165 0.542164 0.496041 0.485903 0.485881 -0.847086 0.521841 -0.887443 0.514391 0.527340 0.513556 -0.855077 0.489329 -0.852819 0.491167 -0.854797 0.489164 0.502286 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 4.2872 9.4043 9.4003 9.4013 8.7979 0.4708 0.4578 0.5040 0.5141 0.5141 8.8471 0.4782 8.8874 0.4856 0.4727 0.4864 8.8551 0.5107 8.8528 0.5088 8.8548 0.5108 0.4977 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 0.7128 -0.4043 -0.4003 -0.4013 -0.7979 0.5292 0.5422 0.4960 0.4859 0.4859 -0.8471 0.5218 -0.8874 0.5144 0.5273 0.5136 -0.8551 0.4893 -0.8528 0.4912 -0.8548 0.4892 0.5023 3.6500 0.9966 1.0000 0.9970 1.8821 0.7440 0.7266 0.7400 0.7542 0.7535 1.7706 0.7179 1.7173 0.7605 0.7404 0.7618 1.7299 0.7458 1.7404 0.7550 1.7298 0.7459 0.7301 3.6500 0.9966 1.0000 0.9970 1.8821 0.7440 0.7266 0.7400 0.7542 0.7535 1.7706 0.7179 1.7173 0.7605 0.7404 0.7618 1.7299 0.7458 1.7404 0.7550 1.7298 0.7459 0.7301 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9363 0.9571 0.9498 0.7307 0.1672 0.2119 0.7225 0.5731 0.5102 0.7401 0.7412 0.7420 0.7157 0.4914 0.5374 0.5385 0.2225 0.2486 0.2224 0.7462 0.7263 0.7464 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008326537 -782.104706936619 -0.95396 1.36265 0.40869 11.89169 -9.16095 2.73074 -6.34715 6.15377 -0.19338 2.76792 7.03549 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:.0712,-1.1628,.588;.9839,-2.2289,.5625;-1.1768,-1.6405,.9892;.5282,-.1848,1.4645;-.0256,-.5332,-.7613;-1.0461,.7206,-.8303;1.2934,-.0688,-1.2947;4.3292,-1.1209,-.0264;-.2587,2.3947,1.5675;-3.6811,-.4529,.1628;2.2357,.1879,-1.6412;2.4503,1.0638,-1.281;-1.7095,1.4761,-.8005;-1.4372,2.0686,-.0014;2.9141,-.5127,-1.2359;-2.6254,1.0519,-.5857;-.9853,2.8873,1.1662;-1.6834,2.8754,1.8322;3.7424,-1.5244,-.6782;3.1424,-2.0801,-.158;-3.9212,.3833,-.254;-4.3504,.8841,.4473;-.3615,-1.1508,-1.4302; 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 675.1367120926 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.043e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.0712,-1.1628,.588;.9839,-2.2289,.5625;-1.1768,-1.6405,.9892;.5282,-.1848,1.4645;-.0256,-.5332,-.7613;-1.0461,.7206,-.8303;1.2934,-.0688,-1.2947;4.3292,-1.1209,-.0264;-.2587,2.3947,1.5675;-3.6811,-.4529,.1628;2.2357,.1879,-1.6412;2.4503,1.0638,-1.281;-1.7095,1.4761,-.8005;-1.4372,2.0686,-.0014;2.9141,-.5127,-1.2359;-2.6254,1.0519,-.5857;-.9853,2.8873,1.1662;-1.6834,2.8754,1.8322;3.7424,-1.5244,-.6782;3.1424,-2.0801,-.158;-3.9212,.3833,-.254;-4.3504,.8841,.4473;-.3615,-1.1508,-1.4302; 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 1628 GEPOL Volume 1059.1578 GEPOL Surface-area 802.5350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16729353 675.13671209 -1457.30400562 -2414.23195334 956.92794772 -0.16950311 -1559.37595925 777.20866572 2.00638005 46.000032396351 46.000032396351 92.000064792701 -49.258594278829 -4.187835095910 -53.446429374738 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 -681.5894 -681.5872 -681.5100 -532.3086 -531.8525 -531.3505 -531.1583 -531.1512 -531.0547 -192.1265 -35.5854 -34.2970 -34.2281 -32.6943 -32.3536 -31.2324 -31.1333 -30.9570 -30.5279 -17.8542 -17.7387 -17.5573 -17.5032 -17.3520 -16.8058 -16.6452 -16.6299 -16.0323 -15.2271 -15.1213 -13.9324 -13.6612 -13.2106 -13.1048 -12.9490 -12.8867 -12.8329 -12.6859 -12.0644 -11.9784 -11.4905 -11.4664 -11.1142 -10.9456 -10.9217 -10.7166 2.7775 3.2596 3.8962 4.2748 4.6298 5.5872 5.8591 6.0398 6.5979 7.1372 7.7270 7.9228 8.5035 9.0314 9.6924 9.7174 10.5052 11.7064 13.1644 13.3869 14.9140 20.5132 21.1316 21.3898 21.9174 23.2032 23.4682 23.7972 24.2137 24.8292 25.2949 25.8108 25.9984 26.0986 26.1550 26.4212 26.8858 27.5803 28.3080 28.7590 28.7707 29.6745 29.7294 30.2041 30.7275 30.9561 31.3688 31.5582 31.8955 32.3212 32.4405 32.6156 32.9112 33.0340 33.8038 34.1241 34.9137 35.0730 35.3636 36.2035 36.5742 36.8083 37.1636 37.2818 38.0974 39.2951 39.9118 40.2754 40.9170 44.8699 45.9261 46.0783 46.1622 46.3916 46.4628 46.8157 47.0377 47.2082 47.3507 47.4680 47.6613 47.7040 47.9048 48.2433 48.6343 48.7079 48.9637 49.0944 49.1609 49.4567 49.5966 49.8091 51.7259 52.1127 52.4300 53.1217 54.3593 56.0935 61.0124 64.7106 64.7934 64.8044 66.2943 66.9617 67.4350 68.1253 69.8460 71.4832 71.8743 72.0823 72.2524 72.9158 75.5913 77.4492 78.1930 78.8808 83.2344 87.7615 88.7543 88.9856 270.2943 687.1646 688.7395 691.1523 694.2789 696.8279 697.7398 890.6251 891.0639 899.3176 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 0.715994 -0.408323 -0.400989 -0.399220 -0.795914 0.529370 0.541215 0.495340 0.485957 0.487133 -0.845726 0.522397 -0.888862 0.514472 0.526278 0.513941 -0.855249 0.489546 -0.855066 0.490003 -0.854369 0.489488 0.502586 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 4.2840 9.4083 9.4010 9.3992 8.7959 0.4706 0.4588 0.5047 0.5140 0.5129 8.8457 0.4776 8.8889 0.4855 0.4737 0.4861 8.8552 0.5105 8.8551 0.5100 8.8544 0.5105 0.4974 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 0.7160 -0.4083 -0.4010 -0.3992 -0.7959 0.5294 0.5412 0.4953 0.4860 0.4871 -0.8457 0.5224 -0.8889 0.5145 0.5263 0.5139 -0.8552 0.4895 -0.8551 0.4900 -0.8544 0.4895 0.5026 3.6450 0.9929 0.9990 1.0003 1.8846 0.7438 0.7275 0.7407 0.7543 0.7510 1.7726 0.7174 1.7148 0.7602 0.7418 0.7612 1.7297 0.7456 1.7379 0.7597 1.7307 0.7456 0.7297 3.6450 0.9929 0.9990 1.0003 1.8846 0.7438 0.7275 0.7407 0.7543 0.7510 1.7726 0.7174 1.7148 0.7602 0.7418 0.7612 1.7297 0.7456 1.7379 0.7597 1.7307 0.7456 0.7297 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9218 0.9590 0.9530 0.7354 0.1669 0.2103 0.7221 0.5730 0.5129 0.7410 0.7409 0.7430 0.7152 0.4920 0.5368 0.5369 0.2227 0.2499 0.2231 0.7460 0.7200 0.7461 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008320741 -782.104623155293 -1.36985 1.58502 0.21517 11.87198 -9.11618 2.75579 -6.59907 6.32266 -0.27641 2.77797 7.06103 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:.0877,-1.1636,.6009;1.0092,-2.2228,.5706;-1.1569,-1.6485,1.0012;.5395,-.1864,1.48;-.0142,-.5341,-.7472;-1.0405,.7151,-.8195;1.297,-.0608,-1.2962;4.3153,-1.1334,-.0306;-.264,2.3951,1.5761;-3.7038,-.4527,.143;2.235,.1913,-1.6545;2.4557,1.0686,-1.3023;-1.7042,1.4707,-.7961;-1.4343,2.0667,.0017;2.9119,-.5101,-1.2462;-2.6226,1.05,-.5837;-.9902,2.8858,1.172;-1.6909,2.8722,1.8355;3.7264,-1.5316,-.684;3.1123,-2.0715,-.1642;-3.9273,.3905,-.2713;-4.3592,.8939,.4284;-.3534,-1.1517,-1.4122; 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 674.9780254483 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.045e-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 0.015 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:.0877,-1.1636,.6009;1.0092,-2.2228,.5706;-1.1569,-1.6485,1.0012;.5395,-.1864,1.48;-.0142,-.5341,-.7472;-1.0405,.7151,-.8195;1.297,-.0608,-1.2962;4.3153,-1.1334,-.0306;-.264,2.3951,1.5761;-3.7038,-.4527,.143;2.235,.1913,-1.6545;2.4557,1.0686,-1.3023;-1.7042,1.4707,-.7961;-1.4343,2.0667,.0017;2.9119,-.5101,-1.2462;-2.6226,1.05,-.5837;-.9902,2.8858,1.172;-1.6909,2.8722,1.8355;3.7264,-1.5316,-.684;3.1123,-2.0715,-.1642;-3.9273,.3905,-.2713;-4.3592,.8939,.4284;-.3534,-1.1517,-1.4122; 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 1628 GEPOL Volume 1058.5275 GEPOL Surface-area 801.6507 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16748848 674.97802545 -1457.14551392 -2413.90947057 956.76395664 -0.16972878 -1559.38066044 777.21317196 2.00637446 46.000039188177 46.000039188177 92.000078376355 -49.258946314102 -4.187957969557 -53.446904283660 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 -681.5952 -681.5868 -681.5251 -532.3173 -531.8545 -531.3533 -531.1620 -531.1558 -531.0479 -192.1280 -35.5953 -34.3017 -34.2435 -32.7042 -32.3484 -31.2337 -31.1270 -30.9523 -30.5355 -17.8693 -17.7305 -17.5533 -17.5077 -17.3488 -16.8111 -16.6412 -16.6252 -16.0370 -15.2398 -15.1284 -13.9383 -13.6604 -13.2114 -13.1201 -12.9458 -12.8842 -12.8414 -12.6920 -12.0777 -11.9821 -11.4952 -11.4731 -11.1151 -10.9465 -10.9213 -10.7144 2.7817 3.2654 3.8918 4.2901 4.6324 5.5861 5.8841 6.0327 6.5972 7.1339 7.7135 7.9341 8.5233 9.0185 9.6675 9.7176 10.5112 11.7160 13.1514 13.4004 14.9170 20.5168 21.1507 21.3620 21.9141 23.2173 23.4740 23.7998 24.2394 24.8284 25.3049 25.7946 25.9875 26.0938 26.1412 26.4068 26.9263 27.5727 28.2999 28.7587 28.7902 29.7164 29.7382 30.2224 30.7600 30.9556 31.3637 31.5448 31.8952 32.3191 32.4301 32.5890 32.9208 33.0498 33.8034 34.0902 34.9152 35.0626 35.3476 36.0825 36.5587 36.7835 37.0924 37.3049 38.0896 39.3458 39.9411 40.3083 41.0780 44.8756 45.9344 46.0741 46.1593 46.3767 46.4650 46.8243 47.0506 47.2125 47.3539 47.4691 47.6663 47.7035 47.8968 48.2627 48.6493 48.7131 48.9607 49.0804 49.1521 49.4451 49.6051 49.8233 51.7129 52.0955 52.4060 53.1233 54.3411 56.0902 61.0288 64.6980 64.7840 64.8708 66.3112 66.9932 67.4577 68.1453 69.8312 71.4830 71.8642 72.0678 72.2230 72.9239 75.5291 77.4400 78.1807 78.8249 83.2562 87.7729 88.7526 88.9814 270.3179 687.1629 688.7802 691.1447 694.2671 696.8011 697.7415 890.6394 891.0266 899.3090 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 0.715737 -0.408460 -0.400616 -0.398418 -0.795471 0.529393 0.540956 0.495233 0.486029 0.487651 -0.845133 0.522507 -0.889284 0.514464 0.525869 0.513958 -0.855187 0.489533 -0.856284 0.489785 -0.854416 0.489673 0.502482 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 4.2843 9.4085 9.4006 9.3984 8.7955 0.4706 0.4590 0.5048 0.5140 0.5123 8.8451 0.4775 8.8893 0.4855 0.4741 0.4860 8.8552 0.5105 8.8563 0.5102 8.8544 0.5103 0.4975 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 0.7157 -0.4085 -0.4006 -0.3984 -0.7955 0.5294 0.5410 0.4952 0.4860 0.4877 -0.8451 0.5225 -0.8893 0.5145 0.5259 0.5140 -0.8552 0.4895 -0.8563 0.4898 -0.8544 0.4897 0.5025 3.6449 0.9934 0.9993 1.0014 1.8849 0.7438 0.7277 0.7408 0.7542 0.7501 1.7736 0.7173 1.7141 0.7602 0.7422 0.7611 1.7298 0.7457 1.7366 0.7613 1.7307 0.7454 0.7296 3.6449 0.9934 0.9993 1.0014 1.8849 0.7438 0.7277 0.7408 0.7542 0.7501 1.7736 0.7173 1.7141 0.7602 0.7422 0.7611 1.7298 0.7457 1.7366 0.7613 1.7307 0.7454 0.7296 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9179 0.9603 0.9545 0.7368 0.1670 0.2091 0.7222 0.5728 0.5144 0.7412 0.7409 0.7432 0.7151 0.4920 0.5369 0.5365 0.2227 0.2505 0.2234 0.7460 0.7171 0.7458 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008316357 -782.104599676944 -1.54301 1.68228 0.13927 11.89044 -9.11482 2.77562 -6.70565 6.40086 -0.30479 2.79577 7.10629 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:.0918,-1.1677,.6063;.9974,-2.2362,.5654;-1.1556,-1.634,1.0116;.5577,-.197,1.4847;-.008,-.535,-.7407;-1.0339,.7148,-.8126;1.2971,-.0597,-1.3004;4.3181,-1.1335,-.0403;-.2668,2.399,1.5789;-3.7087,-.458,.1347;2.232,.1945,-1.6587;2.4542,1.0687,-1.3034;-1.7002,1.4692,-.7948;-1.4338,2.0682,.0023;2.9103,-.5091,-1.2515;-2.618,1.047,-.5834;-.9926,2.8897,1.1743;-1.6946,2.8724,1.8363;3.7202,-1.5324,-.6852;3.108,-2.0632,-.1587;-3.926,.3866,-.2801;-4.3595,.8953,.4172;-.3603,-1.147,-1.4007; 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 675.0083391239 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.044e-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 0.015 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:.0918,-1.1677,.6063;.9974,-2.2362,.5654;-1.1556,-1.634,1.0116;.5577,-.197,1.4847;-.008,-.535,-.7407;-1.0339,.7148,-.8126;1.2971,-.0597,-1.3004;4.3181,-1.1335,-.0403;-.2668,2.399,1.5789;-3.7087,-.458,.1347;2.232,.1945,-1.6587;2.4542,1.0687,-1.3034;-1.7002,1.4692,-.7948;-1.4338,2.0682,.0023;2.9103,-.5091,-1.2515;-2.618,1.047,-.5834;-.9926,2.8897,1.1743;-1.6946,2.8724,1.8363;3.7202,-1.5324,-.6852;3.108,-2.0632,-.1587;-3.926,.3866,-.2801;-4.3595,.8953,.4172;-.3603,-1.147,-1.4007; 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 1629 GEPOL Volume 1058.6274 GEPOL Surface-area 802.8029 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16750759 675.00833912 -1457.17584671 -2413.96572743 956.78988071 -0.16988900 -1559.39747585 777.22996826 2.00635274 46.000052555812 46.000052555812 92.000105111624 -49.261048419412 -4.188152266309 -53.449200685721 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 -681.6026 -681.5745 -681.5250 -532.3111 -531.8609 -531.3489 -531.1620 -531.1553 -531.0263 -192.1040 -35.6096 -34.3019 -34.2629 -32.7136 -32.3458 -31.2490 -31.1177 -30.9454 -30.5368 -17.8808 -17.7305 -17.5476 -17.5052 -17.3401 -16.8341 -16.6357 -16.6229 -16.0449 -15.2538 -15.1338 -13.9445 -13.6610 -13.2166 -13.1179 -12.9407 -12.8872 -12.8456 -12.6924 -12.0857 -11.9781 -11.4905 -11.4719 -11.1195 -10.9459 -10.9185 -10.7031 2.7842 3.2665 3.8881 4.3060 4.6472 5.5874 5.8880 6.0298 6.5979 7.1362 7.7286 7.9502 8.5636 8.9954 9.6572 9.7048 10.5280 11.7164 13.1939 13.4512 14.9681 20.5263 21.1567 21.3587 21.9107 23.2297 23.4842 23.8012 24.2544 24.8316 25.3148 25.8042 25.9865 26.0883 26.1238 26.4136 26.9387 27.5633 28.3047 28.7578 28.8402 29.7210 29.7552 30.2503 30.7681 30.9669 31.3605 31.5307 31.8885 32.3048 32.4183 32.5846 32.9145 33.0576 33.7693 34.0901 34.9139 35.0618 35.3462 36.0473 36.5456 36.7798 37.0471 37.3278 38.0892 39.3867 39.9268 40.3472 41.0988 44.9095 45.9399 46.0773 46.1882 46.3728 46.4818 46.8319 47.0797 47.2141 47.3595 47.4524 47.6706 47.7057 47.8975 48.2845 48.6650 48.7201 48.9696 49.1210 49.1568 49.4674 49.5986 49.8415 51.6974 52.0895 52.4015 53.1435 54.3910 56.1191 61.0389 64.6806 64.7687 64.9140 66.4017 67.0620 67.5708 68.1801 69.8513 71.4893 71.9034 72.0540 72.2226 72.9254 75.5677 77.3903 78.1119 78.8354 83.2921 87.8788 88.8381 88.9915 270.3942 687.1557 688.7945 691.1272 694.2614 696.7813 697.7339 890.6760 891.0923 899.3828 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 0.712774 -0.406403 -0.399067 -0.398612 -0.795812 0.529211 0.540810 0.495368 0.486186 0.487686 -0.844744 0.522302 -0.889168 0.514338 0.525925 0.513800 -0.855129 0.489459 -0.856089 0.489957 -0.854543 0.489758 0.501994 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 4.2872 9.4064 9.3991 9.3986 8.7958 0.4708 0.4592 0.5046 0.5138 0.5123 8.8447 0.4777 8.8892 0.4857 0.4741 0.4862 8.8551 0.5105 8.8561 0.5100 8.8545 0.5102 0.4980 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 0.7128 -0.4064 -0.3991 -0.3986 -0.7958 0.5292 0.5408 0.4954 0.4862 0.4877 -0.8447 0.5223 -0.8892 0.5143 0.5259 0.5138 -0.8551 0.4895 -0.8561 0.4900 -0.8545 0.4898 0.5020 3.6489 0.9959 1.0010 1.0008 1.8840 0.7440 0.7281 0.7408 0.7538 0.7500 1.7743 0.7175 1.7142 0.7604 0.7419 0.7613 1.7299 0.7457 1.7370 0.7610 1.7305 0.7453 0.7299 3.6489 0.9959 1.0010 1.0008 1.8840 0.7440 0.7281 0.7408 0.7538 0.7500 1.7743 0.7175 1.7142 0.7604 0.7419 0.7613 1.7299 0.7457 1.7370 0.7610 1.7305 0.7453 0.7299 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9208 0.9624 0.9548 0.7360 0.1678 0.2083 0.7226 0.5722 0.5155 0.7411 0.7411 0.7432 0.7153 0.4916 0.5373 0.5367 0.2226 0.2507 0.2234 0.7461 0.7171 0.7457 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008314112 -782.104647504050 -1.57313 1.70723 0.13410 11.92549 -9.14016 2.78534 -6.73807 6.43008 -0.30800 2.80552 7.13107 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:.0998,-1.1678,.6136;1.007,-2.2354,.57;-1.1457,-1.6369,1.0221;.5666,-.1959,1.4907;-.0044,-.5349,-.7334;-1.0297,.7132,-.8063;1.2982,-.0565,-1.2998;4.3128,-1.1389,-.0458;-.2697,2.3989,1.5847;-3.7168,-.4572,.124;2.231,.1954,-1.6653;2.4575,1.0706,-1.3141;-1.6961,1.4676,-.792;-1.4349,2.0655,.0075;2.9091,-.5088,-1.2581;-2.6162,1.0456,-.589;-.9953,2.8889,1.1789;-1.6983,2.8711,1.8398;3.7116,-1.5356,-.689;3.091,-2.056,-.1598;-3.9272,.3892,-.2905;-4.3623,.899,.4045;-.3592,-1.1482,-1.3914; 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 674.8831611494 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.044e-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 0.013 sec Total time needed 0.020 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:.0998,-1.1678,.6136;1.007,-2.2354,.57;-1.1457,-1.6369,1.0221;.5666,-.1959,1.4907;-.0044,-.5349,-.7334;-1.0297,.7132,-.8063;1.2982,-.0565,-1.2998;4.3128,-1.1389,-.0458;-.2697,2.3989,1.5847;-3.7168,-.4572,.124;2.231,.1954,-1.6653;2.4575,1.0706,-1.3141;-1.6961,1.4676,-.792;-1.4349,2.0655,.0075;2.9091,-.5088,-1.2581;-2.6162,1.0456,-.589;-.9953,2.8889,1.1789;-1.6983,2.8711,1.8398;3.7116,-1.5356,-.689;3.091,-2.056,-.1598;-3.9272,.3892,-.2905;-4.3623,.899,.4045;-.3592,-1.1482,-1.3914; 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 1628 GEPOL Volume 1058.5034 GEPOL Surface-area 802.3902 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16758226 674.88316115 -1457.05074341 -2413.71162394 956.66088054 -0.16997483 -1559.39234691 777.22476465 2.00635957 46.000056714408 46.000056714408 92.000113428816 -49.260338143994 -4.188127941878 -53.448466085872 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 -681.6220 -681.5748 -681.5298 -532.3152 -531.8550 -531.3564 -531.1543 -531.1534 -531.0334 -192.1138 -35.6125 -34.3057 -34.2692 -32.7119 -32.3416 -31.2426 -31.1171 -30.9447 -30.5358 -17.8834 -17.7225 -17.5474 -17.5048 -17.3361 -16.8316 -16.6351 -16.6241 -16.0461 -15.2577 -15.1348 -13.9480 -13.6586 -13.2168 -13.1239 -12.9396 -12.8855 -12.8464 -12.6957 -12.0919 -11.9808 -11.4959 -11.4787 -11.1192 -10.9443 -10.9172 -10.7058 2.7845 3.2680 3.8875 4.3086 4.6417 5.5895 5.8932 6.0298 6.6004 7.1337 7.7216 7.9469 8.5689 8.9923 9.6521 9.7040 10.5311 11.7063 13.1851 13.4467 14.9534 20.5252 21.1685 21.3466 21.9068 23.2266 23.4931 23.7995 24.2650 24.8268 25.3241 25.7853 25.9796 26.0890 26.1260 26.4030 26.9532 27.5611 28.2993 28.7544 28.8305 29.7259 29.7661 30.2593 30.7829 30.9708 31.3536 31.5338 31.8963 32.3074 32.4145 32.5765 32.9091 33.0617 33.7644 34.0757 34.9046 35.0560 35.3355 36.0021 36.5324 36.7717 37.0315 37.3224 38.0884 39.3979 39.9324 40.3577 41.1804 44.9018 45.9397 46.0780 46.1829 46.3646 46.4681 46.8386 47.0722 47.2208 47.3604 47.4539 47.6720 47.7060 47.8964 48.2840 48.6722 48.7166 48.9706 49.1049 49.1511 49.4624 49.6065 49.8412 51.7007 52.0785 52.3923 53.1511 54.3663 56.0979 61.0154 64.6842 64.7732 64.9329 66.3853 67.0585 67.5620 68.1698 69.8303 71.4739 71.8838 72.0544 72.2214 72.9246 75.5239 77.4101 78.1102 78.8062 83.2763 87.8640 88.8190 88.9803 270.3727 687.1600 688.8190 691.1244 694.2542 696.7681 697.7410 890.6549 891.0726 899.3632 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 0.714042 -0.406590 -0.399150 -0.398757 -0.796017 0.529261 0.540816 0.495378 0.486197 0.487784 -0.844662 0.522386 -0.889390 0.514252 0.525653 0.513840 -0.855098 0.489435 -0.856817 0.490047 -0.854327 0.489651 0.502066 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 4.2860 9.4066 9.3991 9.3988 8.7960 0.4707 0.4592 0.5046 0.5138 0.5122 8.8447 0.4776 8.8894 0.4857 0.4743 0.4862 8.8551 0.5106 8.8568 0.5100 8.8543 0.5103 0.4979 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 0.7140 -0.4066 -0.3991 -0.3988 -0.7960 0.5293 0.5408 0.4954 0.4862 0.4878 -0.8447 0.5224 -0.8894 0.5143 0.5257 0.5138 -0.8551 0.4894 -0.8568 0.4900 -0.8543 0.4897 0.5021 3.6471 0.9962 1.0009 1.0007 1.8839 0.7440 0.7280 0.7408 0.7537 0.7497 1.7745 0.7174 1.7138 0.7605 0.7422 0.7613 1.7299 0.7457 1.7362 0.7616 1.7307 0.7454 0.7299 3.6471 0.9962 1.0009 1.0007 1.8839 0.7440 0.7280 0.7408 0.7537 0.7497 1.7745 0.7174 1.7138 0.7605 0.7422 0.7613 1.7299 0.7457 1.7362 0.7616 1.7307 0.7454 0.7299 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9188 0.9627 0.9548 0.7361 0.1680 0.2077 0.7225 0.5719 0.5160 0.7411 0.7412 0.7434 0.7152 0.4915 0.5374 0.5366 0.2226 0.2511 0.2234 0.7461 0.7154 0.7458 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008312844 -782.104627874445 -1.65904 1.75712 0.09808 11.93219 -9.14021 2.79198 -6.80169 6.47437 -0.32732 2.81281 7.14959 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:.0996,-1.1668,.6148;1.0027,-2.2379,.5711;-1.1459,-1.6329,1.0289;.572,-.1927,1.4878;-.0071,-.535,-.7334;-1.0284,.7144,-.806;1.296,-.0575,-1.3001;4.3142,-1.137,-.0496;-.2701,2.398,1.5871;-3.713,-.4576,.1208;2.2293,.1941,-1.6648;2.4558,1.0698,-1.3136;-1.6944,1.4692,-.7915;-1.4344,2.0658,.0089;2.9065,-.5097,-1.2555;-2.6145,1.0463,-.5912;-.9954,2.8887,1.1814;-1.6988,2.8702,1.8419;3.7112,-1.5346,-.6907;3.0935,-2.0564,-.1598;-3.9249,.3876,-.2942;-4.3615,.8964,.3996;-.3635,-1.1497,-1.3904; 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 674.8860185898 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.048e-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 0.014 sec Total time needed 0.033 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:.0996,-1.1668,.6148;1.0027,-2.2379,.5711;-1.1459,-1.6329,1.0289;.572,-.1927,1.4878;-.0071,-.535,-.7334;-1.0284,.7144,-.806;1.296,-.0575,-1.3001;4.3142,-1.137,-.0496;-.2701,2.398,1.5871;-3.713,-.4576,.1208;2.2293,.1941,-1.6648;2.4558,1.0698,-1.3136;-1.6944,1.4692,-.7915;-1.4344,2.0658,.0089;2.9065,-.5097,-1.2555;-2.6145,1.0463,-.5912;-.9954,2.8887,1.1814;-1.6988,2.8702,1.8419;3.7112,-1.5346,-.6907;3.0935,-2.0564,-.1598;-3.9249,.3876,-.2942;-4.3615,.8964,.3996;-.3635,-1.1497,-1.3904; 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 1630 GEPOL Volume 1058.7063 GEPOL Surface-area 802.7261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16750856 674.88601859 -1457.05352715 -2413.71569656 956.66216942 -0.16998339 -1559.38987638 777.22236782 2.00636258 46.000057637285 46.000057637285 92.000115274570 -49.260123880639 -4.188083374168 -53.448207254807 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 -681.6121 -681.5742 -681.5277 -532.3086 -531.8604 -531.3654 -531.1628 -531.1519 -531.0310 -192.1189 -35.6057 -34.3032 -34.2624 -32.7083 -32.3463 -31.2487 -31.1219 -30.9491 -30.5284 -17.8788 -17.7199 -17.5527 -17.5042 -17.3344 -16.8375 -16.6403 -16.6275 -16.0418 -15.2505 -15.1294 -13.9476 -13.6591 -13.2149 -13.1235 -12.9424 -12.8862 -12.8427 -12.6931 -12.0868 -11.9794 -11.4956 -11.4773 -11.1240 -10.9465 -10.9193 -10.7049 2.7836 3.2677 3.8874 4.3058 4.6392 5.5916 5.8875 6.0309 6.6025 7.1323 7.7246 7.9452 8.5593 9.0037 9.6632 9.7060 10.5240 11.6937 13.1853 13.4360 14.9383 20.5198 21.1655 21.3470 21.9094 23.2224 23.4926 23.7978 24.2627 24.8232 25.3270 25.7840 25.9813 26.0910 26.1289 26.4057 26.9526 27.5621 28.3018 28.7536 28.8169 29.7263 29.7586 30.2604 30.7805 30.9700 31.3540 31.5387 31.8974 32.3075 32.4183 32.5827 32.9069 33.0577 33.7638 34.0787 34.8975 35.0518 35.3355 36.0152 36.5267 36.7794 37.0498 37.3044 38.0925 39.3940 39.9272 40.3500 41.1533 44.8928 45.9337 46.0772 46.1754 46.3657 46.4537 46.8376 47.0605 47.2183 47.3574 47.4468 47.6681 47.7049 47.8953 48.2753 48.6700 48.7120 48.9742 49.0945 49.1549 49.4624 49.6076 49.8322 51.7078 52.0791 52.3989 53.1553 54.3572 56.0898 60.9854 64.6899 64.7799 64.9265 66.3685 67.0450 67.5454 68.1635 69.8164 71.4627 71.8912 72.0620 72.2310 72.9241 75.5382 77.4336 78.1164 78.8310 83.2525 87.8453 88.7969 88.9752 270.3420 687.1578 688.8159 691.1197 694.2759 696.7898 697.7400 890.6361 891.0774 899.3535 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 0.714919 -0.406576 -0.399449 -0.399243 -0.796209 0.529302 0.540773 0.495477 0.486163 0.487786 -0.844798 0.522388 -0.889429 0.514245 0.525693 0.513863 -0.855146 0.489410 -0.856681 0.490199 -0.854419 0.489635 0.502097 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 4.2851 9.4066 9.3994 9.3992 8.7962 0.4707 0.4592 0.5045 0.5138 0.5122 8.8448 0.4776 8.8894 0.4858 0.4743 0.4861 8.8551 0.5106 8.8567 0.5098 8.8544 0.5104 0.4979 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 0.7149 -0.4066 -0.3994 -0.3992 -0.7962 0.5293 0.5408 0.4955 0.4862 0.4878 -0.8448 0.5224 -0.8894 0.5142 0.5257 0.5139 -0.8551 0.4894 -0.8567 0.4902 -0.8544 0.4896 0.5021 3.6460 0.9962 1.0007 1.0001 1.8837 0.7439 0.7280 0.7407 0.7538 0.7498 1.7742 0.7174 1.7137 0.7605 0.7420 0.7613 1.7299 0.7457 1.7364 0.7614 1.7306 0.7454 0.7299 3.6460 0.9962 1.0007 1.0001 1.8837 0.7439 0.7280 0.7407 0.7538 0.7498 1.7742 0.7174 1.7137 0.7605 0.7420 0.7613 1.7299 0.7457 1.7364 0.7614 1.7306 0.7454 0.7299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9192 0.9624 0.9540 0.7358 0.1683 0.2077 0.7225 0.5716 0.5161 0.7410 0.7412 0.7434 0.7152 0.4911 0.5375 0.5368 0.2226 0.2514 0.2233 0.7461 0.7155 0.7458 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008314744 -782.104619816545 -1.65960 1.76060 0.10100 11.91776 -9.13541 2.78235 -6.81478 6.48323 -0.33155 2.80385 7.12683 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:.1034,-1.1647,.6206;1.0098,-2.2343,.5797;-1.141,-1.635,1.0353;.573,-.1874,1.4922;-.0062,-.5355,-.7286;-1.025,.7129,-.8023;1.2955,-.0581,-1.3007;4.308,-1.138,-.0533;-.2712,2.3974,1.5928;-3.717,-.4578,.111;2.227,.1948,-1.6694;2.4552,1.0692,-1.3165;-1.6905,1.4683,-.7891;-1.4321,2.0651,.0112;2.9062,-.5108,-1.2659;-2.6109,1.0458,-.5915;-.9965,2.8873,1.186;-1.7009,2.8685,1.8455;3.705,-1.5353,-.6943;3.0841,-2.0532,-.1627;-3.9238,.3891,-.3031;-4.3621,.8972,.3896;-.3613,-1.1527,-1.3848; 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 674.8875903283 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.048e-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 0.014 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:.1034,-1.1647,.6206;1.0098,-2.2343,.5797;-1.141,-1.635,1.0353;.573,-.1874,1.4922;-.0062,-.5355,-.7286;-1.025,.7129,-.8023;1.2955,-.0581,-1.3007;4.308,-1.138,-.0533;-.2712,2.3974,1.5928;-3.717,-.4578,.111;2.227,.1948,-1.6694;2.4552,1.0692,-1.3165;-1.6905,1.4683,-.7891;-1.4321,2.0651,.0112;2.9062,-.5108,-1.2659;-2.6109,1.0458,-.5915;-.9965,2.8873,1.186;-1.7009,2.8685,1.8455;3.705,-1.5353,-.6943;3.0841,-2.0532,-.1627;-3.9238,.3891,-.3031;-4.3621,.8972,.3896;-.3613,-1.1527,-1.3848; 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 1628 GEPOL Volume 1058.5734 GEPOL Surface-area 802.2133 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16756604 674.88759033 -1457.05515637 -2413.71303970 956.65788333 -0.16994377 -1559.38741759 777.21985155 2.00636591 46.000058793268 46.000058793268 92.000117586536 -49.259752817755 -4.188075815297 -53.447828633052 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 -681.6352 -681.5817 -681.5247 -532.3138 -531.8520 -531.3599 -531.1521 -531.1441 -531.0477 -192.1282 -35.6050 -34.3071 -34.2620 -32.7094 -32.3461 -31.2466 -31.1192 -30.9473 -30.5324 -17.8810 -17.7207 -17.5566 -17.5042 -17.3365 -16.8365 -16.6369 -16.6261 -16.0431 -15.2506 -15.1302 -13.9521 -13.6596 -13.2178 -13.1250 -12.9399 -12.8843 -12.8434 -12.6960 -12.0894 -11.9837 -11.4998 -11.4833 -11.1191 -10.9435 -10.9162 -10.7115 2.7847 3.2706 3.8878 4.3082 4.6384 5.5948 5.8938 6.0328 6.6060 7.1299 7.7238 7.9403 8.5528 9.0051 9.6606 9.7159 10.5185 11.6887 13.1727 13.4226 14.9171 20.5165 21.1613 21.3358 21.8916 23.2275 23.4930 23.8040 24.2681 24.8230 25.3298 25.7784 25.9819 26.0948 26.1339 26.4029 26.9525 27.5613 28.3096 28.7552 28.8056 29.7288 29.7717 30.2636 30.7941 30.9792 31.3514 31.5420 31.9047 32.3111 32.4208 32.5824 32.8973 33.0556 33.7693 34.0747 34.8963 35.0514 35.3327 35.9945 36.5208 36.7768 37.0534 37.2959 38.0942 39.3946 39.9335 40.3525 41.1968 44.8836 45.9241 46.0757 46.1697 46.3581 46.4436 46.8349 47.0542 47.2184 47.3590 47.4458 47.6707 47.7069 47.8968 48.2712 48.6676 48.7186 48.9658 49.0715 49.1478 49.4509 49.6170 49.8284 51.7096 52.0774 52.4002 53.1559 54.3341 56.0601 60.9704 64.6951 64.7906 64.9394 66.3404 67.0205 67.5139 68.1492 69.8008 71.4596 71.8911 72.0662 72.2360 72.9374 75.5259 77.4716 78.1387 78.8310 83.2367 87.8133 88.7692 88.9629 270.3150 687.1668 688.8395 691.1307 694.2482 696.7652 697.7546 890.6079 891.0503 899.3199 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 0.716300 -0.406931 -0.399820 -0.399505 -0.796359 0.529466 0.540800 0.495510 0.486094 0.487800 -0.844841 0.522363 -0.889502 0.514211 0.525609 0.513835 -0.855224 0.489378 -0.856767 0.490129 -0.854313 0.489530 0.502236 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 4.2837 9.4069 9.3998 9.3995 8.7964 0.4705 0.4592 0.5045 0.5139 0.5122 8.8448 0.4776 8.8895 0.4858 0.4744 0.4862 8.8552 0.5106 8.8568 0.5099 8.8543 0.5105 0.4978 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 0.7163 -0.4069 -0.3998 -0.3995 -0.7964 0.5295 0.5408 0.4955 0.4861 0.4878 -0.8448 0.5224 -0.8895 0.5142 0.5256 0.5138 -0.8552 0.4894 -0.8568 0.4901 -0.8543 0.4895 0.5022 3.6442 0.9961 1.0002 0.9999 1.8837 0.7437 0.7280 0.7407 0.7539 0.7497 1.7743 0.7174 1.7135 0.7606 0.7421 0.7613 1.7297 0.7458 1.7363 0.7617 1.7306 0.7455 0.7298 3.6442 0.9961 1.0002 0.9999 1.8837 0.7437 0.7280 0.7407 0.7539 0.7497 1.7743 0.7174 1.7135 0.7606 0.7421 0.7613 1.7297 0.7458 1.7363 0.7617 1.7306 0.7455 0.7298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9181 0.9621 0.9535 0.7358 0.1685 0.2074 0.7224 0.5712 0.5163 0.7409 0.7412 0.7435 0.7152 0.4910 0.5377 0.5369 0.2224 0.2517 0.2232 0.7461 0.7150 0.7459 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008316690 -782.104628086929 -1.69766 1.78646 0.08880 11.89656 -9.12453 2.77203 -6.87173 6.51974 -0.35198 2.79570 7.10609 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:.1034,-1.1647,.6206;1.0098,-2.2343,.5797;-1.141,-1.635,1.0353;.573,-.1874,1.4922;-.0062,-.5355,-.7286;-1.025,.7129,-.8023;1.2955,-.0581,-1.3007;4.308,-1.138,-.0533;-.2712,2.3974,1.5928;-3.717,-.4578,.111;2.227,.1948,-1.6694;2.4552,1.0692,-1.3165;-1.6905,1.4683,-.7891;-1.4321,2.0651,.0112;2.9062,-.5108,-1.2659;-2.6109,1.0458,-.5915;-.9965,2.8873,1.186;-1.7009,2.8685,1.8455;3.705,-1.5353,-.6943;3.0841,-2.0532,-.1627;-3.9238,.3891,-.3031;-4.3621,.8972,.3896;-.3613,-1.1527,-1.3848; 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 674.8875903283 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.048e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 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:.1034,-1.1647,.6206;1.0098,-2.2343,.5797;-1.141,-1.635,1.0353;.573,-.1874,1.4922;-.0062,-.5355,-.7286;-1.025,.7129,-.8023;1.2955,-.0581,-1.3007;4.308,-1.138,-.0533;-.2712,2.3974,1.5928;-3.717,-.4578,.111;2.227,.1948,-1.6694;2.4552,1.0692,-1.3165;-1.6905,1.4683,-.7891;-1.4321,2.0651,.0112;2.9062,-.5108,-1.2659;-2.6109,1.0458,-.5915;-.9965,2.8873,1.186;-1.7009,2.8685,1.8455;3.705,-1.5353,-.6943;3.0841,-2.0532,-.1627;-3.9238,.3891,-.3031;-4.3621,.8972,.3896;-.3613,-1.1527,-1.3848; 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 1628 GEPOL Volume 1058.5734 GEPOL Surface-area 802.2133 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16755589 674.88759033 -1457.05514622 -2413.71228324 956.65713701 -0.16995734 -1559.38710292 777.21954702 2.00636629 46.000058774291 46.000058774291 92.000117548583 -49.259793566476 -4.188074876618 -53.447868443094 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 -681.6195 -681.5808 -681.5335 -532.3118 -531.8514 -531.3618 -531.1557 -531.1508 -531.0427 -192.1332 -35.6049 -34.3061 -34.2625 -32.7090 -32.3458 -31.2474 -31.1206 -30.9483 -30.5318 -17.8807 -17.7203 -17.5564 -17.5040 -17.3365 -16.8372 -16.6387 -16.6264 -16.0428 -15.2500 -15.1301 -13.9517 -13.6597 -13.2170 -13.1248 -12.9413 -12.8843 -12.8433 -12.6957 -12.0887 -11.9834 -11.4997 -11.4821 -11.1197 -10.9448 -10.9174 -10.7104 2.7845 3.2706 3.8876 4.3078 4.6383 5.5945 5.8937 6.0325 6.6060 7.1296 7.7238 7.9401 8.5524 9.0057 9.6609 9.7157 10.5184 11.6873 13.1718 13.4207 14.9154 20.5164 21.1613 21.3359 21.8918 23.2273 23.4928 23.8039 24.2678 24.8228 25.3294 25.7779 25.9816 26.0937 26.1334 26.4026 26.9525 27.5609 28.3097 28.7550 28.8055 29.7289 29.7719 30.2633 30.7929 30.9795 31.3511 31.5414 31.9043 32.3106 32.4205 32.5827 32.8973 33.0554 33.7708 34.0741 34.8963 35.0512 35.3322 35.9943 36.5213 36.7769 37.0534 37.2953 38.0946 39.3948 39.9343 40.3529 41.1982 44.8837 45.9242 46.0759 46.1696 46.3583 46.4434 46.8343 47.0543 47.2182 47.3582 47.4455 47.6695 47.7064 47.8957 48.2713 48.6676 48.7170 48.9657 49.0715 49.1478 49.4510 49.6172 49.8286 51.7098 52.0779 52.4000 53.1553 54.3337 56.0605 60.9693 64.6946 64.7893 64.9391 66.3396 67.0192 67.5131 68.1493 69.7993 71.4589 71.8906 72.0657 72.2350 72.9370 75.5262 77.4716 78.1387 78.8315 83.2359 87.8126 88.7670 88.9624 270.3109 687.1644 688.8384 691.1263 694.2502 696.7667 697.7550 890.6127 891.0499 899.3220 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 0.716490 -0.406978 -0.399892 -0.399538 -0.796349 0.529543 0.540729 0.495529 0.486061 0.487832 -0.844817 0.522346 -0.889536 0.514222 0.525703 0.513806 -0.855234 0.489363 -0.856913 0.490178 -0.854364 0.489571 0.502247 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 4.2835 9.4070 9.3999 9.3995 8.7963 0.4705 0.4593 0.5045 0.5139 0.5122 8.8448 0.4777 8.8895 0.4858 0.4743 0.4862 8.8552 0.5106 8.8569 0.5098 8.8544 0.5104 0.4978 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 0.7165 -0.4070 -0.3999 -0.3995 -0.7963 0.5295 0.5407 0.4955 0.4861 0.4878 -0.8448 0.5223 -0.8895 0.5142 0.5257 0.5138 -0.8552 0.4894 -0.8569 0.4902 -0.8544 0.4896 0.5022 3.6439 0.9960 1.0001 0.9999 1.8837 0.7436 0.7281 0.7407 0.7540 0.7496 1.7743 0.7174 1.7135 0.7606 0.7420 0.7614 1.7297 0.7458 1.7362 0.7617 1.7306 0.7455 0.7298 3.6439 0.9960 1.0001 0.9999 1.8837 0.7436 0.7281 0.7407 0.7540 0.7496 1.7743 0.7174 1.7135 0.7606 0.7420 0.7614 1.7297 0.7458 1.7362 0.7617 1.7306 0.7455 0.7298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9179 0.9620 0.9535 0.7358 0.1685 0.2073 0.7224 0.5711 0.5164 0.7409 0.7412 0.7435 0.7152 0.4909 0.5378 0.5369 0.2224 0.2516 0.2232 0.7461 0.7148 0.7459 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008316690 -782.104617942491 -1.69766 1.78685 0.08918 11.89656 -9.12474 2.77182 -6.87173 6.52004 -0.35168 2.79546 7.10551