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:.1098,-1.0964,.7147;1.0249,-2.1548,.6577;-1.1249,-1.5751,1.1491;.5833,-.1144,1.5798;-.0244,-.466,-.6313;-1.0572,.7688,-.6791;1.2747,.0166,-1.2171;4.1297,-1.8931,-1.1792;-.4158,2.3355,1.8247;-3.7333,-.3676,.3976;2.1974,.2853,-1.5916;2.3833,1.1906,-1.2972;-1.733,1.5151,-.6458;-1.4696,2.1065,.1567;2.9126,-.3629,-1.1488;-2.6454,1.0765,-.4491;-1.0305,2.9059,1.3473;-.4899,3.6434,1.04;3.7875,-1.2741,-.5215;3.2214,-1.8073,.053;-3.9478,.3989,-.1478;-4.3003,.0264,-.9648;-.3844,-1.0837,-1.2835; 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 674.2577366135 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 2.037e-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 0.022 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:.1098,-1.0964,.7147;1.0249,-2.1548,.6577;-1.1249,-1.5751,1.1491;.5833,-.1144,1.5798;-.0244,-.466,-.6313;-1.0572,.7688,-.6791;1.2747,.0166,-1.2171;4.1297,-1.8931,-1.1792;-.4158,2.3355,1.8247;-3.7333,-.3676,.3976;2.1974,.2853,-1.5916;2.3833,1.1906,-1.2972;-1.733,1.5151,-.6458;-1.4696,2.1065,.1567;2.9126,-.3629,-1.1488;-2.6454,1.0765,-.4491;-1.0305,2.9059,1.3473;-.4899,3.6434,1.04;3.7875,-1.2741,-.5215;3.2214,-1.8073,.053;-3.9478,.3989,-.1478;-4.3003,.0264,-.9648;-.3844,-1.0837,-1.2835; 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 1621 GEPOL Volume 1060.8569 GEPOL Surface-area 805.5219 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16715487 674.25773661 -1456.42489148 -2412.79922098 956.37432950 -0.16674064 -1559.39037259 777.22321772 2.00636103 46.000056132937 46.000056132937 92.000112265873 -49.260835559706 -4.188021028298 -53.448856588004 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 -681.5856 -681.5727 -681.5222 -532.2982 -531.8527 -531.3878 -531.1389 -531.1327 -531.0285 -192.1079 -35.5907 -34.2902 -34.2470 -32.6930 -32.3360 -31.2724 -31.1075 -30.9361 -30.5231 -17.8377 -17.7450 -17.5398 -17.4972 -17.3325 -16.8843 -16.6593 -16.6388 -16.0283 -15.2409 -15.1225 -14.0287 -13.7540 -13.2704 -13.0154 -12.8777 -12.8471 -12.6926 -12.5796 -12.0660 -11.9716 -11.4987 -11.4693 -11.1878 -11.0770 -10.8345 -10.6975 2.8438 3.3524 3.7786 4.2938 4.6437 5.6451 5.7984 5.8595 6.6042 7.2230 7.7507 7.9388 8.5916 9.0193 9.7029 9.7854 10.5437 11.6771 13.2170 13.4536 14.9460 21.0060 21.4336 21.8207 22.1063 22.6143 23.3589 23.8055 24.1838 24.3904 24.7635 25.6260 25.7704 25.9610 26.1700 26.6795 27.0934 27.8545 28.1228 28.3216 28.8686 29.6218 30.1590 30.4377 30.7188 31.1713 31.3583 31.8214 31.9392 32.2234 32.5329 32.6304 33.0480 33.1614 33.6736 33.8424 34.9145 34.9893 35.4616 36.0817 36.4549 36.8193 37.1742 37.4193 38.1510 39.2414 39.9409 40.2881 40.8472 44.9292 45.9720 46.0707 46.1524 46.3825 46.4298 46.9197 46.9927 47.1789 47.3261 47.4742 47.7091 47.7373 47.8487 48.1481 48.5430 48.6531 48.9789 49.0829 49.1768 49.5395 49.6475 49.8499 51.7153 52.1003 52.4230 53.1403 54.4771 56.1323 60.9929 64.6279 64.7285 64.9589 66.4165 67.0151 67.5706 68.2345 69.8802 71.4914 71.9651 72.0927 72.3073 72.9100 75.6677 77.3499 78.2558 78.9714 83.3497 87.8738 88.8211 88.9567 270.3181 687.1506 688.7103 690.9600 694.3227 696.8288 697.7477 890.6563 891.1419 899.4376 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 0.716428 -0.406345 -0.400380 -0.400637 -0.796191 0.528653 0.540699 0.496900 0.485114 0.487633 -0.847001 0.522233 -0.890154 0.515057 0.527488 0.514517 -0.856107 0.489404 -0.855122 0.491375 -0.854869 0.489583 0.501724 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 4.2836 9.4063 9.4004 9.4006 8.7962 0.4713 0.4593 0.5031 0.5149 0.5124 8.8470 0.4778 8.8902 0.4849 0.4725 0.4855 8.8561 0.5106 8.8551 0.5086 8.8549 0.5104 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 0.7164 -0.4063 -0.4004 -0.4006 -0.7962 0.5287 0.5407 0.4969 0.4851 0.4876 -0.8470 0.5222 -0.8902 0.5151 0.5275 0.5145 -0.8561 0.4894 -0.8551 0.4914 -0.8549 0.4896 0.5017 3.6438 0.9955 0.9999 0.9986 1.8839 0.7452 0.7287 0.7393 0.7558 0.7499 1.7713 0.7173 1.7133 0.7595 0.7396 0.7605 1.7281 0.7457 1.7380 0.7576 1.7299 0.7454 0.7302 3.6438 0.9955 0.9999 0.9986 1.8839 0.7452 0.7287 0.7393 0.7558 0.7499 1.7713 0.7173 1.7133 0.7595 0.7396 0.7605 1.7281 0.7457 1.7380 0.7576 1.7299 0.7454 0.7302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.9616 0.9493 0.7356 0.1698 0.2064 0.7229 0.5699 0.5173 0.7394 0.7400 0.7436 0.7154 0.4865 0.5373 0.5375 0.2226 0.2533 0.2223 0.7462 0.7192 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 -0.008236724 -782.104542766960 -0.97053 1.90831 0.93778 10.99495 -9.20626 1.78869 -9.75809 6.30835 -3.44973 3.99744 10.16068 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:.1101,-1.0961,.7166;1.0271,-2.1532,.6605;-1.1234,-1.5761,1.1525;.5828,-.1119,1.5795;-.0256,-.4678,-.6302;-1.0571,.7678,-.6776;1.2733,.0199,-1.212;4.1308,-1.891,-1.181;-.4231,2.3353,1.8302;-3.7375,-.3666,.3972;2.1942,.2882,-1.5911;2.386,1.1898,-1.2895;-1.7323,1.5147,-.6459;-1.4696,2.1065,.1566;2.9095,-.3684,-1.1606;-2.6453,1.0772,-.4499;-1.0304,2.9081,1.3457;-.4817,3.6394,1.0372;3.7861,-1.2724,-.5244;3.2231,-1.8077,.0515;-3.9482,.3994,-.1507;-4.2962,.0258,-.9691;-.3843,-1.087,-1.2816; 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 674.2553209828 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 2.032e-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:.1101,-1.0961,.7166;1.0271,-2.1532,.6605;-1.1234,-1.5761,1.1525;.5828,-.1119,1.5795;-.0256,-.4678,-.6302;-1.0571,.7678,-.6776;1.2733,.0199,-1.212;4.1308,-1.891,-1.181;-.4231,2.3353,1.8302;-3.7375,-.3666,.3972;2.1942,.2882,-1.5911;2.386,1.1898,-1.2895;-1.7323,1.5147,-.6459;-1.4696,2.1065,.1566;2.9095,-.3684,-1.1606;-2.6453,1.0772,-.4499;-1.0304,2.9081,1.3457;-.4817,3.6394,1.0372;3.7861,-1.2724,-.5244;3.2231,-1.8077,.0515;-3.9482,.3994,-.1507;-4.2962,.0258,-.9691;-.3843,-1.087,-1.2816; 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 1618 GEPOL Volume 1060.7013 GEPOL Surface-area 805.5214 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16718003 674.25532098 -1456.42250101 -2412.79819521 956.37569420 -0.16669093 -1559.39014113 777.22296110 2.00636139 46.000058259757 46.000058259757 92.000116519514 -49.260718397080 -4.188015765628 -53.448734162709 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 -681.5906 -681.5730 -681.5210 -532.2962 -531.8517 -531.3876 -531.1389 -531.1374 -531.0290 -192.1075 -35.5912 -34.2905 -34.2481 -32.6913 -32.3361 -31.2730 -31.1064 -30.9352 -30.5232 -17.8376 -17.7423 -17.5395 -17.4965 -17.3353 -16.8832 -16.6575 -16.6375 -16.0286 -15.2416 -15.1223 -14.0307 -13.7553 -13.2719 -13.0157 -12.8734 -12.8471 -12.6923 -12.5806 -12.0667 -11.9717 -11.4995 -11.4701 -11.1878 -11.0765 -10.8345 -10.6980 2.8438 3.3520 3.7774 4.2951 4.6440 5.6438 5.7996 5.8593 6.6030 7.2201 7.7514 7.9384 8.5876 9.0145 9.6973 9.7843 10.5537 11.6747 13.2176 13.4519 14.9471 21.0085 21.4179 21.8317 22.0996 22.6074 23.3651 23.8038 24.1836 24.3909 24.7638 25.6241 25.7733 25.9602 26.1697 26.6881 27.0915 27.8566 28.1311 28.3188 28.8634 29.6114 30.1633 30.4378 30.7273 31.1764 31.3522 31.8267 31.9469 32.2237 32.5236 32.6294 33.0425 33.1563 33.6712 33.8376 34.9121 34.9907 35.4570 36.0767 36.4498 36.8210 37.1659 37.4177 38.1488 39.2545 39.9354 40.2815 40.8489 44.9354 45.9707 46.0724 46.1512 46.3788 46.4267 46.9177 46.9899 47.1751 47.3280 47.4672 47.7086 47.7377 47.8476 48.1423 48.5422 48.6593 48.9883 49.0805 49.1819 49.5416 49.6515 49.8427 51.7137 52.1035 52.4260 53.1403 54.4799 56.1313 60.9911 64.6234 64.7399 64.9525 66.4164 67.0187 67.5708 68.2047 69.8901 71.4855 71.9644 72.0851 72.3022 72.9127 75.6859 77.3608 78.2492 78.9498 83.3406 87.8749 88.8224 88.9557 270.3168 687.1502 688.7139 690.9556 694.3044 696.8220 697.7495 890.6542 891.1422 899.4425 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 0.716358 -0.406454 -0.400200 -0.400725 -0.796274 0.528724 0.540917 0.496833 0.485108 0.487674 -0.847049 0.522245 -0.890190 0.515034 0.527341 0.514511 -0.856135 0.489452 -0.855009 0.491383 -0.854851 0.489578 0.501730 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 4.2836 9.4065 9.4002 9.4007 8.7963 0.4713 0.4591 0.5032 0.5149 0.5123 8.8470 0.4778 8.8902 0.4850 0.4727 0.4855 8.8561 0.5105 8.8550 0.5086 8.8549 0.5104 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 0.7164 -0.4065 -0.4002 -0.4007 -0.7963 0.5287 0.5409 0.4968 0.4851 0.4877 -0.8470 0.5222 -0.8902 0.5150 0.5273 0.5145 -0.8561 0.4895 -0.8550 0.4914 -0.8549 0.4896 0.5017 3.6440 0.9953 1.0002 0.9985 1.8837 0.7451 0.7284 0.7393 0.7558 0.7498 1.7712 0.7173 1.7132 0.7595 0.7399 0.7605 1.7281 0.7457 1.7383 0.7576 1.7299 0.7454 0.7303 3.6440 0.9953 1.0002 0.9985 1.8837 0.7451 0.7284 0.7393 0.7558 0.7498 1.7712 0.7173 1.7132 0.7595 0.7399 0.7605 1.7281 0.7457 1.7383 0.7576 1.7299 0.7454 0.7303 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9257 0.9620 0.9491 0.7354 0.1698 0.2063 0.7229 0.5698 0.5171 0.7394 0.7401 0.7436 0.7154 0.4866 0.5374 0.5375 0.2225 0.2535 0.2223 0.7462 0.7193 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 -0.008236450 -782.104565742504 -0.97107 1.91626 0.94519 10.97708 -9.20744 1.76964 -9.76830 6.32464 -3.44366 3.98545 10.13021 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:.1106,-1.0957,.7181;1.028,-2.1525,.6626;-1.1226,-1.5756,1.1548;.5834,-.1105,1.5799;-.0256,-.4686,-.6293;-1.0568,.7671,-.6774;1.2726,.0181,-1.2139;4.127,-1.8909,-1.1876;-.4245,2.3352,1.8315;-3.7391,-.3662,.3959;2.1945,.288,-1.5895;2.3814,1.1916,-1.2909;-1.7316,1.5144,-.6462;-1.4689,2.1063,.1561;2.9098,-.3629,-1.1508;-2.6449,1.0774,-.4504;-1.0304,2.9082,1.3455;-.4801,3.6382,1.0365;3.7872,-1.2744,-.5266;3.2251,-1.8106,.0493;-3.9483,.3998,-.1525;-4.2943,.0261,-.9717;-.3844,-1.0885,-1.2798; 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 674.2364877118 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 2.036e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.1106,-1.0957,.7181;1.028,-2.1525,.6626;-1.1226,-1.5756,1.1548;.5834,-.1105,1.5799;-.0256,-.4686,-.6293;-1.0568,.7671,-.6774;1.2726,.0181,-1.2139;4.127,-1.8909,-1.1876;-.4245,2.3352,1.8315;-3.7391,-.3662,.3959;2.1945,.288,-1.5895;2.3814,1.1916,-1.2909;-1.7316,1.5144,-.6462;-1.4689,2.1063,.1561;2.9098,-.3629,-1.1508;-2.6449,1.0774,-.4504;-1.0304,2.9082,1.3455;-.4801,3.6382,1.0365;3.7872,-1.2744,-.5266;3.2251,-1.8106,.0493;-3.9483,.3998,-.1525;-4.2943,.0261,-.9717;-.3844,-1.0885,-1.2798; 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 1620 GEPOL Volume 1060.8058 GEPOL Surface-area 805.6011 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16716326 674.23648771 -1456.40365097 -2412.75639269 956.35274171 -0.16677466 -1559.39042195 777.22325869 2.00636098 46.000054387814 46.000054387814 92.000108775629 -49.260736869337 -4.188011569881 -53.448748439218 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 -681.5858 -681.5727 -681.5222 -532.2982 -531.8522 -531.3909 -531.1389 -531.1372 -531.0272 -192.1062 -35.5903 -34.2896 -34.2473 -32.6946 -32.3364 -31.2740 -31.1063 -30.9351 -30.5226 -17.8389 -17.7434 -17.5395 -17.4960 -17.3350 -16.8840 -16.6569 -16.6371 -16.0278 -15.2408 -15.1217 -14.0296 -13.7540 -13.2704 -13.0159 -12.8788 -12.8469 -12.6927 -12.5814 -12.0664 -11.9709 -11.4992 -11.4691 -11.1882 -11.0762 -10.8344 -10.6970 2.8436 3.3522 3.7771 4.2946 4.6438 5.6442 5.7993 5.8591 6.6034 7.2188 7.7489 7.9390 8.5845 9.0200 9.7015 9.7840 10.5459 11.6758 13.2173 13.4510 14.9466 21.0064 21.4327 21.8260 22.1058 22.6054 23.3593 23.8020 24.1811 24.3929 24.7636 25.6240 25.7746 25.9607 26.1703 26.6828 27.0913 27.8572 28.1265 28.3216 28.8648 29.6177 30.1653 30.4409 30.7302 31.1735 31.3508 31.8176 31.9432 32.2200 32.5240 32.6307 33.0488 33.1577 33.6724 33.8376 34.9117 34.9910 35.4548 36.0807 36.4512 36.8214 37.1645 37.4200 38.1485 39.2390 39.9414 40.2860 40.8409 44.9325 45.9709 46.0707 46.1497 46.3808 46.4287 46.9164 46.9901 47.1757 47.3280 47.4727 47.7089 47.7378 47.8478 48.1465 48.5399 48.6530 48.9798 49.0811 49.1776 49.5404 49.6507 49.8471 51.7100 52.1029 52.4252 53.1404 54.4771 56.1351 60.9913 64.6226 64.7291 64.9514 66.4178 67.0222 67.5742 68.2309 69.8867 71.4874 71.9644 72.0838 72.3009 72.9158 75.6712 77.3626 78.2472 78.9619 83.3423 87.8744 88.8216 88.9560 270.3194 687.1490 688.7041 690.9552 694.3173 696.8316 697.7501 890.6549 891.1413 899.4401 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 0.716295 -0.406505 -0.400160 -0.400728 -0.796233 0.528740 0.540776 0.496855 0.485094 0.487688 -0.846970 0.522223 -0.890207 0.515035 0.527441 0.514511 -0.856138 0.489450 -0.855026 0.491412 -0.854844 0.489575 0.501715 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 9.4065 9.4002 9.4007 8.7962 0.4713 0.4592 0.5031 0.5149 0.5123 8.8470 0.4778 8.8902 0.4850 0.4726 0.4855 8.8561 0.5106 8.8550 0.5086 8.8548 0.5104 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 0.7163 -0.4065 -0.4002 -0.4007 -0.7962 0.5287 0.5408 0.4969 0.4851 0.4877 -0.8470 0.5222 -0.8902 0.5150 0.5274 0.5145 -0.8561 0.4894 -0.8550 0.4914 -0.8548 0.4896 0.5017 3.6441 0.9952 1.0002 0.9985 1.8837 0.7451 0.7286 0.7393 0.7559 0.7498 1.7714 0.7173 1.7132 0.7595 0.7397 0.7605 1.7281 0.7457 1.7382 0.7575 1.7299 0.7454 0.7303 3.6441 0.9952 1.0002 0.9985 1.8837 0.7451 0.7286 0.7393 0.7559 0.7498 1.7714 0.7173 1.7132 0.7595 0.7397 0.7605 1.7281 0.7457 1.7382 0.7575 1.7299 0.7454 0.7303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.9621 0.9491 0.7355 0.1698 0.2064 0.7229 0.5698 0.5173 0.7394 0.7401 0.7436 0.7154 0.4865 0.5374 0.5375 0.2225 0.2534 0.2223 0.7462 0.7193 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 -0.008236177 -782.104563710698 -0.98197 1.91718 0.93521 10.97367 -9.20139 1.77228 -9.78169 6.33461 -3.44708 3.98723 10.13472 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:.1107,-1.0956,.7201;1.0283,-2.1523,.6646;-1.1225,-1.5757,1.1563;.5832,-.1108,1.5823;-.0256,-.4685,-.6272;-1.0565,.7668,-.6781;1.2716,.019,-1.2128;4.1296,-1.8923,-1.1875;-.4221,2.3351,1.8293;-3.7375,-.366,.3939;2.193,.2895,-1.5891;2.3821,1.1914,-1.2864;-1.7312,1.5143,-.6467;-1.4685,2.106,.1558;2.9084,-.3641,-1.1547;-2.6445,1.0771,-.4514;-1.0304,2.9072,1.3459;-.4826,3.6388,1.0369;3.7864,-1.2743,-.5295;3.2235,-1.8096,.0463;-3.9481,.4001,-.1537;-4.2952,.0266,-.9726;-.384,-1.0885,-1.278; 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 674.2386097816 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 2.037e-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 0.012 sec Total time needed 0.019 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:.1107,-1.0956,.7201;1.0283,-2.1523,.6646;-1.1225,-1.5757,1.1563;.5832,-.1108,1.5823;-.0256,-.4685,-.6272;-1.0565,.7668,-.6781;1.2716,.019,-1.2128;4.1296,-1.8923,-1.1875;-.4221,2.3351,1.8293;-3.7375,-.366,.3939;2.193,.2895,-1.5891;2.3821,1.1914,-1.2864;-1.7312,1.5143,-.6467;-1.4685,2.106,.1558;2.9084,-.3641,-1.1547;-2.6445,1.0771,-.4514;-1.0304,2.9072,1.3459;-.4826,3.6388,1.0369;3.7864,-1.2743,-.5295;3.2235,-1.8096,.0463;-3.9481,.4001,-.1537;-4.2952,.0266,-.9726;-.384,-1.0885,-1.278; 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 1620 GEPOL Volume 1060.6642 GEPOL Surface-area 805.4777 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16718065 674.23860978 -1456.40579043 -2412.75809408 956.35230365 -0.16682742 -1559.39176645 777.22458581 2.00635929 46.000055160140 46.000055160140 92.000110320280 -49.260861279438 -4.188026850924 -53.448888130362 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 -681.5909 -681.5734 -681.5201 -532.2980 -531.8507 -531.3833 -531.1411 -531.1392 -531.0303 -192.1065 -35.5910 -34.2903 -34.2479 -32.6937 -32.3361 -31.2714 -31.1091 -30.9375 -30.5238 -17.8370 -17.7440 -17.5404 -17.4962 -17.3343 -16.8825 -16.6591 -16.6388 -16.0284 -15.2416 -15.1225 -14.0310 -13.7550 -13.2704 -13.0174 -12.8763 -12.8471 -12.6930 -12.5817 -12.0669 -11.9716 -11.4991 -11.4698 -11.1868 -11.0776 -10.8356 -10.6975 2.8433 3.3525 3.7778 4.2953 4.6442 5.6451 5.7983 5.8596 6.6041 7.2188 7.7525 7.9388 8.5862 9.0198 9.7024 9.7848 10.5432 11.6771 13.2177 13.4527 14.9462 21.0041 21.4211 21.8280 22.0986 22.6063 23.3624 23.8022 24.1839 24.3955 24.7665 25.6242 25.7754 25.9611 26.1709 26.6876 27.0925 27.8581 28.1313 28.3236 28.8648 29.6198 30.1626 30.4377 30.7279 31.1755 31.3516 31.8270 31.9478 32.2249 32.5236 32.6255 33.0461 33.1552 33.6732 33.8392 34.9133 34.9905 35.4538 36.0786 36.4505 36.8194 37.1692 37.4223 38.1504 39.2417 39.9394 40.2874 40.8460 44.9334 45.9723 46.0708 46.1512 46.3803 46.4304 46.9174 46.9914 47.1773 47.3252 47.4749 47.7073 47.7363 47.8471 48.1470 48.5405 48.6543 48.9829 49.0816 49.1783 49.5375 49.6513 49.8465 51.7119 52.1024 52.4213 53.1387 54.4700 56.1315 60.9922 64.6253 64.7388 64.9544 66.4168 67.0186 67.5703 68.2179 69.8809 71.4910 71.9653 72.0889 72.3046 72.9174 75.6839 77.3638 78.2505 78.9663 83.3436 87.8746 88.8226 88.9550 270.3212 687.1489 688.7122 690.9551 694.3180 696.8301 697.7480 890.6540 891.1383 899.4355 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 0.716313 -0.406529 -0.400126 -0.400684 -0.796223 0.528717 0.540750 0.496853 0.485115 0.487690 -0.846912 0.522242 -0.890195 0.515047 0.527421 0.514504 -0.856161 0.489400 -0.855034 0.491339 -0.854839 0.489568 0.501743 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 9.4065 9.4001 9.4007 8.7962 0.4713 0.4593 0.5031 0.5149 0.5123 8.8469 0.4778 8.8902 0.4850 0.4726 0.4855 8.8562 0.5106 8.8550 0.5087 8.8548 0.5104 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 0.7163 -0.4065 -0.4001 -0.4007 -0.7962 0.5287 0.5407 0.4969 0.4851 0.4877 -0.8469 0.5222 -0.8902 0.5150 0.5274 0.5145 -0.8562 0.4894 -0.8550 0.4913 -0.8548 0.4896 0.5017 3.6440 0.9952 1.0003 0.9985 1.8838 0.7451 0.7286 0.7393 0.7559 0.7498 1.7715 0.7173 1.7132 0.7595 0.7397 0.7605 1.7280 0.7457 1.7381 0.7576 1.7299 0.7454 0.7302 3.6440 0.9952 1.0003 0.9985 1.8838 0.7451 0.7286 0.7393 0.7559 0.7498 1.7715 0.7173 1.7132 0.7595 0.7397 0.7605 1.7280 0.7457 1.7381 0.7576 1.7299 0.7454 0.7302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9257 0.9621 0.9492 0.7355 0.1698 0.2064 0.7229 0.5698 0.5173 0.7394 0.7400 0.7436 0.7154 0.4867 0.5374 0.5375 0.2225 0.2533 0.2223 0.7462 0.7194 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 -0.008236863 -782.104582518007 -0.97993 1.91925 0.93932 10.97267 -9.20235 1.77032 -9.79945 6.34687 -3.45257 3.99207 10.14703 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:.1107,-1.0956,.7201;1.0283,-2.1523,.6646;-1.1225,-1.5757,1.1563;.5832,-.1108,1.5823;-.0256,-.4685,-.6272;-1.0565,.7668,-.6781;1.2716,.019,-1.2128;4.1296,-1.8923,-1.1875;-.4221,2.3351,1.8293;-3.7375,-.366,.3939;2.193,.2895,-1.5891;2.3821,1.1914,-1.2864;-1.7312,1.5143,-.6467;-1.4685,2.106,.1558;2.9084,-.3641,-1.1547;-2.6445,1.0771,-.4514;-1.0304,2.9072,1.3459;-.4826,3.6388,1.0369;3.7864,-1.2743,-.5295;3.2235,-1.8096,.0463;-3.9481,.4001,-.1537;-4.2952,.0266,-.9726;-.384,-1.0885,-1.278; 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 674.2386097816 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 2.037e-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 0.016 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:.1107,-1.0956,.7201;1.0283,-2.1523,.6646;-1.1225,-1.5757,1.1563;.5832,-.1108,1.5823;-.0256,-.4685,-.6272;-1.0565,.7668,-.6781;1.2716,.019,-1.2128;4.1296,-1.8923,-1.1875;-.4221,2.3351,1.8293;-3.7375,-.366,.3939;2.193,.2895,-1.5891;2.3821,1.1914,-1.2864;-1.7312,1.5143,-.6467;-1.4685,2.106,.1558;2.9084,-.3641,-1.1547;-2.6445,1.0771,-.4514;-1.0304,2.9072,1.3459;-.4826,3.6388,1.0369;3.7864,-1.2743,-.5295;3.2235,-1.8096,.0463;-3.9481,.4001,-.1537;-4.2952,.0266,-.9726;-.384,-1.0885,-1.278; 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 1620 GEPOL Volume 1060.6642 GEPOL Surface-area 805.4777 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16716058 674.23860978 -1456.40577036 -2412.75770083 956.35193047 -0.16682727 -1559.39139819 777.22423762 2.00635971 46.000055149659 46.000055149659 92.000110299319 -49.260904163285 -4.188027470890 -53.448931634174 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 -681.5872 -681.5730 -681.5218 -532.2973 -531.8519 -531.3893 -531.1389 -531.1343 -531.0275 -192.1074 -35.5909 -34.2902 -34.2478 -32.6938 -32.3363 -31.2730 -31.1076 -30.9363 -30.5231 -17.8373 -17.7438 -17.5403 -17.4962 -17.3342 -16.8838 -16.6579 -16.6378 -16.0282 -15.2414 -15.1225 -14.0310 -13.7547 -13.2703 -13.0166 -12.8767 -12.8470 -12.6930 -12.5814 -12.0667 -11.9715 -11.4989 -11.4695 -11.1881 -11.0766 -10.8345 -10.6968 2.8434 3.3525 3.7784 4.2952 4.6441 5.6455 5.7981 5.8599 6.6043 7.2188 7.7526 7.9390 8.5861 9.0199 9.7024 9.7849 10.5433 11.6769 13.2175 13.4524 14.9460 21.0041 21.4212 21.8280 22.0986 22.6066 23.3626 23.8020 24.1839 24.3954 24.7666 25.6253 25.7743 25.9614 26.1715 26.6875 27.0930 27.8583 28.1310 28.3239 28.8651 29.6200 30.1626 30.4381 30.7283 31.1754 31.3520 31.8269 31.9476 32.2250 32.5239 32.6257 33.0459 33.1553 33.6735 33.8393 34.9131 34.9906 35.4537 36.0787 36.4506 36.8193 37.1692 37.4224 38.1506 39.2418 39.9396 40.2877 40.8462 44.9334 45.9724 46.0708 46.1511 46.3804 46.4303 46.9177 46.9913 47.1765 47.3263 47.4739 47.7080 47.7373 47.8478 48.1468 48.5409 48.6551 48.9828 49.0816 49.1784 49.5375 49.6512 49.8465 51.7115 52.1026 52.4218 53.1389 54.4700 56.1316 60.9922 64.6262 64.7378 64.9553 66.4168 67.0184 67.5702 68.2179 69.8806 71.4910 71.9649 72.0897 72.3049 72.9176 75.6840 77.3639 78.2506 78.9663 83.3437 87.8745 88.8221 88.9550 270.3204 687.1502 688.7103 690.9581 694.3187 696.8301 697.7479 890.6550 891.1385 899.4362 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 0.716293 -0.406515 -0.400123 -0.400671 -0.796203 0.528708 0.540748 0.496875 0.485089 0.487688 -0.846889 0.522231 -0.890206 0.515039 0.527435 0.514505 -0.856109 0.489377 -0.855089 0.491334 -0.854830 0.489567 0.501744 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 9.4065 9.4001 9.4007 8.7962 0.4713 0.4593 0.5031 0.5149 0.5123 8.8469 0.4778 8.8902 0.4850 0.4726 0.4855 8.8561 0.5106 8.8551 0.5087 8.8548 0.5104 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 0.7163 -0.4065 -0.4001 -0.4007 -0.7962 0.5287 0.5407 0.4969 0.4851 0.4877 -0.8469 0.5222 -0.8902 0.5150 0.5274 0.5145 -0.8561 0.4894 -0.8551 0.4913 -0.8548 0.4896 0.5017 3.6440 0.9952 1.0002 0.9986 1.8838 0.7451 0.7286 0.7393 0.7559 0.7498 1.7716 0.7173 1.7132 0.7595 0.7397 0.7605 1.7281 0.7457 1.7380 0.7576 1.7299 0.7454 0.7302 3.6440 0.9952 1.0002 0.9986 1.8838 0.7451 0.7286 0.7393 0.7559 0.7498 1.7716 0.7173 1.7132 0.7595 0.7397 0.7605 1.7281 0.7457 1.7380 0.7576 1.7299 0.7454 0.7302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9257 0.9621 0.9492 0.7355 0.1698 0.2064 0.7229 0.5698 0.5173 0.7394 0.7401 0.7436 0.7155 0.4867 0.5374 0.5375 0.2225 0.2532 0.2223 0.7463 0.7194 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 -0.008236863 -782.104562447078 -0.97993 1.91908 0.93915 10.97267 -9.20241 1.77027 -9.79945 6.34692 -3.45253 3.99197 10.14677