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:.0139,-.4507,-.3634;-.7364,-1.2793,.4756;-.8409,.0225,-1.3949;.5026,.6358,.354;1.1469,-1.1747,-.9281;-2.2626,.9323,-.8235;2.4162,-.6786,-.9868;4.3433,-2.2089,1.0592;-.6922,2.5477,1.1;-4.3815,-1.0941,.6429;3.4276,-.3128,-1.0167;3.4013,.6453,-.8714;-2.9393,1.3428,-.2426;-2.4165,1.997,.3769;3.9671,-.7289,-.2358;-3.3181,.5693,.3434;-1.591,2.8835,1.2116;-1.8028,2.7146,2.1374;4.7266,-1.3425,.8747;5.6215,-1.5317,.5671;-3.779,-.5543,1.1684;-2.9962,-1.1064,1.2924;.9306,-1.7123,-1.6991; 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 655.2647911402 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.948e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0139,-.4507,-.3634;-.7364,-1.2793,.4756;-.8409,.0225,-1.3949;.5026,.6358,.354;1.1469,-1.1747,-.9281;-2.2626,.9323,-.8235;2.4162,-.6786,-.9868;4.3433,-2.2089,1.0592;-.6922,2.5477,1.1;-4.3815,-1.0941,.6429;3.4276,-.3128,-1.0167;3.4013,.6453,-.8714;-2.9393,1.3428,-.2426;-2.4165,1.997,.3769;3.9671,-.7289,-.2358;-3.3181,.5693,.3434;-1.591,2.8835,1.2116;-1.8028,2.7146,2.1374;4.7266,-1.3425,.8747;5.6215,-1.5317,.5671;-3.779,-.5543,1.1684;-2.9962,-1.1064,1.2924;.9306,-1.7123,-1.6991; 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 1631 GEPOL Volume 1056.3383 GEPOL Surface-area 790.5152 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16290150 655.26479114 -1437.42769264 -2376.16426360 938.73657096 -0.14273444 -1559.40731459 777.24441309 2.00632811 45.999939130379 45.999939130379 91.999878260758 -49.262971031579 -4.187165589055 -53.450136620634 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 -681.9163 -681.6749 -681.5653 -532.1168 -532.0494 -531.2277 -531.2257 -531.1908 -530.6595 -192.1611 -35.7206 -34.4727 -34.3144 -32.5539 -32.4263 -31.2028 -31.0820 -31.0060 -30.4146 -17.9027 -17.6588 -17.6191 -17.5660 -17.3828 -16.7375 -16.7074 -16.6766 -16.1438 -15.3428 -15.1954 -14.0174 -13.7810 -13.2314 -13.1670 -12.9351 -12.8148 -12.7739 -12.5096 -12.1977 -12.0717 -11.6013 -11.4141 -11.0905 -11.0621 -10.9567 -10.4940 3.0054 3.3060 3.8868 4.2537 4.7523 5.3942 5.7971 5.8906 5.9725 7.5341 7.8152 8.0830 8.3729 9.1919 9.4145 9.6717 10.3546 12.4088 12.7158 13.4958 14.8671 20.5447 20.9597 21.7060 22.3492 22.8245 23.0072 23.6845 24.1174 24.4547 24.7058 25.5669 25.6978 25.9521 25.9971 26.3286 26.9920 27.4622 27.9119 28.2836 28.6655 29.5677 30.1284 30.5833 30.7629 31.2437 31.3539 31.7529 31.9038 31.9595 32.2428 32.5809 32.7714 33.1391 33.5119 33.8622 33.9894 34.6468 35.4475 35.6551 35.9120 36.4771 37.4646 37.6478 38.0229 39.4764 39.8257 40.6010 42.2314 44.9582 45.5838 45.8734 46.0822 46.4375 46.4864 46.7607 47.2278 47.3149 47.3928 47.6435 47.6623 47.7073 47.9185 48.2520 48.6932 48.9469 49.0708 49.2152 49.5328 49.6116 49.7983 50.4714 51.3285 51.7600 52.3997 52.7366 52.8325 56.3677 62.3343 64.4250 64.7148 64.7493 64.9343 66.1311 67.4446 68.1713 69.7879 71.0322 71.9540 71.9933 72.3206 73.7860 76.5004 76.6709 78.3685 80.7020 82.7017 87.1967 88.8525 88.9283 270.8420 687.5241 688.0700 691.4727 693.6508 697.0066 697.2114 889.7395 890.4167 898.6629 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 0.709041 -0.399676 -0.420997 -0.400160 -0.772179 0.518394 0.547905 0.491206 0.486347 0.492228 -0.859568 0.516499 -0.868215 0.520136 0.519844 0.519672 -0.856349 0.491633 -0.853563 0.491444 -0.856407 0.486424 0.496341 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 4.2910 9.3997 9.4210 9.4002 8.7722 0.4816 0.4521 0.5088 0.5137 0.5078 8.8596 0.4835 8.8682 0.4799 0.4802 0.4803 8.8563 0.5084 8.8536 0.5086 8.8564 0.5136 0.5037 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 0.7090 -0.3997 -0.4210 -0.4002 -0.7722 0.5184 0.5479 0.4912 0.4863 0.4922 -0.8596 0.5165 -0.8682 0.5201 0.5198 0.5197 -0.8563 0.4916 -0.8536 0.4914 -0.8564 0.4864 0.4963 3.6468 1.0020 0.9898 0.9979 1.8718 0.7530 0.7123 0.7439 0.7601 0.7433 1.7484 0.7231 1.7424 0.7519 0.7525 0.7532 1.7326 0.7439 1.7332 0.7437 1.7321 0.7592 0.7369 3.6468 1.0020 0.9898 0.9979 1.8718 0.7530 0.7123 0.7439 0.7601 0.7433 1.7484 0.7231 1.7424 0.7519 0.7525 0.7532 1.7326 0.7439 1.7332 0.7437 1.7321 0.7592 0.7369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9453 0.8356 0.9305 0.8614 0.1121 0.2471 0.7246 0.6368 0.4575 0.7442 0.7294 0.7437 0.7195 0.5226 0.5194 0.5183 0.2342 0.2287 0.2348 0.7443 0.7441 0.7310 0 1 0 2 0 3 0 4 2 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 -0.007571618 -782.099737939976 3.71367 -1.54922 2.16445 1.39356 -2.41961 -1.02605 3.27416 -2.86119 0.41297 2.43067 6.17827 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:.0126,-.4548,-.3607;-.738,-1.2883,.4751;-.8412,.0222,-1.3918;.5005,.6303,.3627;1.1482,-1.1758,-.9289;-2.2631,.9326,-.8231;2.416,-.6759,-.9854;4.3461,-2.2048,1.0625;-.6938,2.5506,1.1044;-4.3813,-1.0923,.6398;3.4285,-.3142,-1.0188;3.4056,.6446,-.878;-2.9406,1.3458,-.2445;-2.4173,1.9999,.375;3.9691,-.7304,-.2382;-3.3196,.5728,.3427;-1.5938,2.8841,1.2129;-1.8068,2.7135,2.1386;4.7308,-1.3403,.8721;5.6248,-1.5332,.5646;-3.78,-.5511,1.1658;-2.9984,-1.104,1.2928;.9328,-1.7156,-1.6984; 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 654.9174309933 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.947e-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 0.016 sec Total time needed 0.025 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:.0126,-.4548,-.3607;-.738,-1.2883,.4751;-.8412,.0222,-1.3918;.5005,.6303,.3627;1.1482,-1.1758,-.9289;-2.2631,.9326,-.8231;2.416,-.6759,-.9854;4.3461,-2.2048,1.0625;-.6938,2.5506,1.1044;-4.3813,-1.0923,.6398;3.4285,-.3142,-1.0188;3.4056,.6446,-.878;-2.9406,1.3458,-.2445;-2.4173,1.9999,.375;3.9691,-.7304,-.2382;-3.3196,.5728,.3427;-1.5938,2.8841,1.2129;-1.8068,2.7135,2.1386;4.7308,-1.3403,.8721;5.6248,-1.5332,.5646;-3.78,-.5511,1.1658;-2.9984,-1.104,1.2928;.9328,-1.7156,-1.6984; 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 1056.7148 GEPOL Surface-area 790.8124 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16279678 654.91743099 -1437.08022777 -2375.48027790 938.40005013 -0.14274644 -1559.39392475 777.23112797 2.00634518 45.999936847239 45.999936847239 91.999873694478 -49.261555182603 -4.186968342515 -53.448523525118 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 -681.9233 -681.6695 -681.5662 -532.1192 -532.0323 -531.2290 -531.2277 -531.1954 -530.6633 -192.1761 -35.7100 -34.4687 -34.3079 -32.5521 -32.4194 -31.2034 -31.0846 -31.0058 -30.4071 -17.8971 -17.6557 -17.6191 -17.5645 -17.3769 -16.7335 -16.7000 -16.6792 -16.1359 -15.3371 -15.1869 -14.0158 -13.7843 -13.2313 -13.1671 -12.9328 -12.8148 -12.7715 -12.5041 -12.1985 -12.0695 -11.6024 -11.4115 -11.0897 -11.0634 -10.9568 -10.4945 3.0032 3.3056 3.8850 4.2527 4.7536 5.3915 5.7923 5.8854 5.9724 7.5311 7.8137 8.0696 8.3707 9.1874 9.3990 9.6753 10.3703 12.3928 12.6772 13.4754 14.8256 20.5371 20.9690 21.6973 22.3448 22.8169 23.0094 23.6818 24.1081 24.4501 24.6998 25.5603 25.6948 25.9565 25.9995 26.3272 26.9917 27.4617 27.9272 28.2863 28.6600 29.5645 30.1323 30.5808 30.7644 31.2401 31.3533 31.7491 31.8974 31.9581 32.2503 32.5870 32.7693 33.1370 33.5081 33.8541 33.9920 34.6472 35.4409 35.6427 35.9146 36.4642 37.4458 37.6292 38.0345 39.4623 39.8154 40.6131 42.2340 44.9393 45.5604 45.8540 46.0737 46.4447 46.4833 46.7466 47.2215 47.3128 47.3876 47.6404 47.6637 47.7054 47.9145 48.2492 48.6855 48.8970 49.0741 49.2055 49.5250 49.5996 49.7670 50.4551 51.3199 51.7485 52.3940 52.7331 52.8265 56.3306 62.2519 64.4167 64.7169 64.7468 64.9278 66.0808 67.4194 68.1484 69.7732 71.0041 71.9424 71.9931 72.3082 73.7751 76.5057 76.6800 78.3906 80.6940 82.6395 87.1664 88.8032 88.8787 270.7653 687.5206 688.0693 691.4705 693.6378 697.0128 697.2260 889.7123 890.3819 898.6249 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 0.712205 -0.400458 -0.421051 -0.401315 -0.773432 0.518277 0.547952 0.491250 0.486334 0.492305 -0.859617 0.516398 -0.868324 0.520111 0.519923 0.519677 -0.856195 0.491661 -0.853596 0.491502 -0.856341 0.486442 0.496293 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 4.2878 9.4005 9.4211 9.4013 8.7734 0.4817 0.4520 0.5087 0.5137 0.5077 8.8596 0.4836 8.8683 0.4799 0.4801 0.4803 8.8562 0.5083 8.8536 0.5085 8.8563 0.5136 0.5037 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 0.7122 -0.4005 -0.4211 -0.4013 -0.7734 0.5183 0.5480 0.4913 0.4863 0.4923 -0.8596 0.5164 -0.8683 0.5201 0.5199 0.5197 -0.8562 0.4917 -0.8536 0.4915 -0.8563 0.4864 0.4963 3.6429 1.0013 0.9899 0.9966 1.8703 0.7531 0.7122 0.7439 0.7600 0.7432 1.7482 0.7232 1.7424 0.7519 0.7524 0.7531 1.7327 0.7439 1.7332 0.7436 1.7321 0.7592 0.7370 3.6429 1.0013 0.9899 0.9966 1.8703 0.7531 0.7122 0.7439 0.7600 0.7432 1.7482 0.7232 1.7424 0.7519 0.7524 0.7531 1.7327 0.7439 1.7332 0.7436 1.7321 0.7592 0.7370 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9444 0.8356 0.9294 0.8598 0.1122 0.2470 0.7246 0.6369 0.4575 0.7442 0.7296 0.7437 0.7196 0.5224 0.5194 0.5182 0.2342 0.2288 0.2348 0.7443 0.7440 0.7310 0 1 0 2 0 3 0 4 2 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 -0.007565787 -782.099763719208 3.72538 -1.55810 2.16728 1.43235 -2.44909 -1.01674 3.25118 -2.83640 0.41478 2.42959 6.17553 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:.0122,-.4627,-.3535;-.7379,-1.3011,.4808;-.8414,.0189,-1.3833;.5007,.6206,.3766;1.1515,-1.1799,-.9278;-2.2616,.9383,-.823;2.4195,-.6793,-.9955;4.3558,-2.1989,1.0646;-.7007,2.5566,1.1163;-4.3835,-1.0854,.6323;3.4319,-.3169,-1.023;3.4084,.6426,-.8894;-2.9421,1.3535,-.2487;-2.4196,2.0026,.3773;3.9716,-.7317,-.2402;-3.3243,.5776,.3344;-1.6029,2.8864,1.2187;-1.8184,2.7125,2.1438;4.7403,-1.3361,.8666;5.6333,-1.5317,.5578;-3.7828,-.5427,1.1582;-3.0035,-1.0976,1.2878;.9346,-1.7298,-1.6896; 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 654.2291922322 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.961e-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:.0122,-.4627,-.3535;-.7379,-1.3011,.4808;-.8414,.0189,-1.3833;.5007,.6206,.3766;1.1515,-1.1799,-.9278;-2.2616,.9383,-.823;2.4195,-.6793,-.9955;4.3558,-2.1989,1.0646;-.7007,2.5566,1.1163;-4.3835,-1.0854,.6323;3.4319,-.3169,-1.023;3.4084,.6426,-.8894;-2.9421,1.3535,-.2487;-2.4196,2.0026,.3773;3.9716,-.7317,-.2402;-3.3243,.5776,.3344;-1.6029,2.8864,1.2187;-1.8184,2.7125,2.1438;4.7403,-1.3361,.8666;5.6333,-1.5317,.5578;-3.7828,-.5427,1.1582;-3.0035,-1.0976,1.2878;.9346,-1.7298,-1.6896; 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 1057.4942 GEPOL Surface-area 791.8315 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16254330 654.22919223 -1436.39173553 -2374.12772308 937.73598755 -0.14287162 -1559.37398261 777.21143931 2.00637034 45.999936417730 45.999936417730 91.999872835461 -49.259284434845 -4.186641019275 -53.445925454121 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 -681.9302 -681.6603 -681.5729 -532.1081 -532.0298 -531.2362 -531.2352 -531.1973 -530.6600 -192.2003 -35.6937 -34.4613 -34.2975 -32.5437 -32.4111 -31.2105 -31.0867 -31.0091 -30.3879 -17.8894 -17.6451 -17.6228 -17.5612 -17.3595 -16.7288 -16.6902 -16.6811 -16.1217 -15.3293 -15.1718 -14.0133 -13.7899 -13.2288 -13.1676 -12.9303 -12.8148 -12.7680 -12.4968 -12.1996 -12.0614 -11.6024 -11.4028 -11.0915 -11.0646 -10.9608 -10.4925 2.9979 3.3043 3.8804 4.2504 4.7545 5.3869 5.7821 5.8741 5.9725 7.5296 7.8031 8.0549 8.3669 9.1812 9.3788 9.6876 10.3581 12.3716 12.6227 13.4310 14.7655 20.5223 20.9824 21.6796 22.3455 22.8050 22.9812 23.6716 24.0878 24.4396 24.6925 25.5561 25.7019 25.9638 26.0004 26.3256 27.0042 27.4812 27.9324 28.3009 28.6533 29.5566 30.1339 30.5875 30.7658 31.2273 31.3521 31.7473 31.8844 31.9632 32.2576 32.6021 32.7653 33.1274 33.5021 33.8534 33.9895 34.6493 35.4297 35.5953 35.8902 36.4441 37.4140 37.6087 38.0426 39.4332 39.8221 40.6544 42.2418 44.9041 45.5313 45.8368 46.0761 46.4501 46.4817 46.7274 47.2032 47.3069 47.3721 47.6339 47.6596 47.7028 47.9030 48.2405 48.6799 48.8348 49.0799 49.1881 49.4848 49.5438 49.7300 50.4189 51.3063 51.7348 52.3668 52.7275 52.8128 56.2750 62.1186 64.4468 64.7164 64.7474 64.9241 66.0011 67.3317 68.1165 69.7298 70.9413 71.9188 71.9919 72.2932 73.7412 76.5117 76.6877 78.4489 80.6616 82.5510 87.1188 88.7423 88.8005 270.6539 687.5143 688.0499 691.4846 693.6252 697.0531 697.1864 889.6751 890.3361 898.5629 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 0.716697 -0.401724 -0.420923 -0.403008 -0.775134 0.517892 0.547643 0.491330 0.486398 0.492448 -0.859913 0.516456 -0.868474 0.520018 0.520265 0.519536 -0.855749 0.491745 -0.853534 0.491583 -0.856100 0.486555 0.495993 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 4.2833 9.4017 9.4209 9.4030 8.7751 0.4821 0.4524 0.5087 0.5136 0.5076 8.8599 0.4835 8.8685 0.4800 0.4797 0.4805 8.8557 0.5083 8.8535 0.5084 8.8561 0.5134 0.5040 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 0.7167 -0.4017 -0.4209 -0.4030 -0.7751 0.5179 0.5476 0.4913 0.4864 0.4924 -0.8599 0.5165 -0.8685 0.5200 0.5203 0.5195 -0.8557 0.4917 -0.8535 0.4916 -0.8561 0.4866 0.4960 3.6372 1.0001 0.9904 0.9945 1.8686 0.7534 0.7127 0.7438 0.7596 0.7430 1.7476 0.7231 1.7422 0.7517 0.7519 0.7529 1.7333 0.7438 1.7333 0.7436 1.7325 0.7591 0.7372 3.6372 1.0001 0.9904 0.9945 1.8686 0.7534 0.7127 0.7438 0.7596 0.7430 1.7476 0.7231 1.7422 0.7517 0.7519 0.7529 1.7333 0.7438 1.7333 0.7436 1.7325 0.7591 0.7372 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9427 0.8361 0.9281 0.8572 0.1119 0.2472 0.7249 0.6375 0.4578 0.7441 0.7303 0.7436 0.7195 0.5216 0.5192 0.5178 0.2343 0.2290 0.2351 0.7443 0.7439 0.7310 0 1 0 2 0 3 0 4 2 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 -0.007553218 -782.099790241660 3.72148 -1.56283 2.15864 1.49425 -2.50571 -1.01147 3.18230 -2.77666 0.40564 2.41813 6.14639 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:.012,-.4651,-.3515;-.7391,-1.3035,.4816;-.8403,.0177,-1.3815;.5007,.6169,.3799;1.1517,-1.1822,-.9245;-2.2612,.9387,-.822;2.4192,-.6795,-.9906;4.3585,-2.1963,1.064;-.704,2.5577,1.121;-4.3842,-1.0826,.6269;3.4319,-.3192,-1.0261;3.4113,.6407,-.8945;-2.9424,1.3552,-.2497;-2.421,2.0081,.3738;3.9772,-.7336,-.2468;-3.3232,.5811,.3372;-1.6066,2.887,1.2221;-1.8241,2.7107,2.1461;4.7427,-1.3339,.8637;5.6362,-1.5298,.5567;-3.7845,-.5411,1.1551;-3.0051,-1.0963,1.2844;.9352,-1.7351,-1.6844; 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 654.1352047059 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.955e-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 0.036 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:.012,-.4651,-.3515;-.7391,-1.3035,.4816;-.8403,.0177,-1.3815;.5007,.6169,.3799;1.1517,-1.1822,-.9245;-2.2612,.9387,-.822;2.4192,-.6795,-.9906;4.3585,-2.1963,1.064;-.704,2.5577,1.121;-4.3842,-1.0826,.6269;3.4319,-.3192,-1.0261;3.4113,.6407,-.8945;-2.9424,1.3552,-.2497;-2.421,2.0081,.3738;3.9772,-.7336,-.2468;-3.3232,.5811,.3372;-1.6066,2.887,1.2221;-1.8241,2.7107,2.1461;4.7427,-1.3339,.8637;5.6362,-1.5298,.5567;-3.7845,-.5411,1.1551;-3.0051,-1.0963,1.2844;.9352,-1.7351,-1.6844; 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 1057.5722 GEPOL Surface-area 791.9496 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16253229 654.13520471 -1436.29773699 -2373.95132670 937.65358971 -0.14292556 -1559.37840943 777.21587714 2.00636458 45.999935745673 45.999935745673 91.999871491346 -49.259659156679 -4.186672867910 -53.446332024589 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 -681.9293 -681.6614 -681.5741 -532.1107 -532.0287 -531.2386 -531.2374 -531.1982 -530.6605 -192.2010 -35.6957 -34.4620 -34.2989 -32.5430 -32.4106 -31.2129 -31.0877 -31.0107 -30.3862 -17.8890 -17.6439 -17.6241 -17.5615 -17.3603 -16.7308 -16.6914 -16.6819 -16.1226 -15.3313 -15.1717 -14.0129 -13.7918 -13.2303 -13.1689 -12.9308 -12.8157 -12.7683 -12.4939 -12.2002 -12.0607 -11.6017 -11.4041 -11.0918 -11.0658 -10.9609 -10.4909 2.9958 3.3031 3.8795 4.2501 4.7547 5.3862 5.7799 5.8722 5.9719 7.5324 7.8060 8.0511 8.3669 9.1823 9.3786 9.6876 10.3724 12.3740 12.6222 13.4400 14.7735 20.5199 20.9789 21.6802 22.3371 22.7957 23.0003 23.6778 24.0830 24.4386 24.6961 25.5531 25.6930 25.9632 25.9992 26.3199 26.9954 27.4764 27.9434 28.2956 28.6463 29.5565 30.1240 30.5759 30.7608 31.2300 31.3561 31.7487 31.8876 31.9609 32.2598 32.6020 32.7686 33.1241 33.4978 33.8483 33.9869 34.6502 35.4346 35.6050 35.8925 36.4449 37.4100 37.6080 38.0435 39.4178 39.8131 40.6822 42.2483 44.9086 45.5418 45.8468 46.0825 46.4487 46.4807 46.7232 47.2059 47.3076 47.3723 47.6296 47.6611 47.7009 47.9053 48.2424 48.6705 48.8392 49.0826 49.1897 49.4799 49.5431 49.7384 50.4138 51.3113 51.7398 52.3714 52.7214 52.8098 56.2741 62.1263 64.4698 64.7137 64.7494 64.9188 66.0017 67.3354 68.1134 69.7287 70.9518 71.9167 71.9893 72.2880 73.7393 76.5220 76.6959 78.4621 80.6659 82.5543 87.1275 88.7538 88.8072 270.6589 687.5133 688.0602 691.4753 693.6185 697.0465 697.1981 889.6821 890.3437 898.5684 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 0.715943 -0.401564 -0.420622 -0.402980 -0.775226 0.517854 0.547780 0.491375 0.486447 0.492475 -0.860029 0.516475 -0.868734 0.520104 0.520236 0.519630 -0.855657 0.491765 -0.853477 0.491616 -0.856046 0.486653 0.495984 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 4.2841 9.4016 9.4206 9.4030 8.7752 0.4821 0.4522 0.5086 0.5136 0.5075 8.8600 0.4835 8.8687 0.4799 0.4798 0.4804 8.8557 0.5082 8.8535 0.5084 8.8560 0.5133 0.5040 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 0.7159 -0.4016 -0.4206 -0.4030 -0.7752 0.5179 0.5478 0.4914 0.4864 0.4925 -0.8600 0.5165 -0.8687 0.5201 0.5202 0.5196 -0.8557 0.4918 -0.8535 0.4916 -0.8560 0.4867 0.4960 3.6381 1.0003 0.9908 0.9943 1.8683 0.7534 0.7126 0.7438 0.7594 0.7430 1.7474 0.7231 1.7420 0.7517 0.7520 0.7527 1.7334 0.7437 1.7335 0.7435 1.7326 0.7590 0.7372 3.6381 1.0003 0.9908 0.9943 1.8683 0.7534 0.7126 0.7438 0.7594 0.7430 1.7474 0.7231 1.7420 0.7517 0.7520 0.7527 1.7334 0.7437 1.7335 0.7435 1.7326 0.7590 0.7372 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9428 0.8367 0.9284 0.8573 0.1117 0.2469 0.7249 0.6376 0.4579 0.7440 0.7305 0.7436 0.7195 0.5214 0.5192 0.5174 0.2342 0.2292 0.2353 0.7443 0.7439 0.7308 0 1 0 2 0 3 0 4 2 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 -0.007550716 -782.099809371866 3.72698 -1.56083 2.16615 1.51707 -2.52042 -1.00335 3.16687 -2.76188 0.40499 2.42135 6.15458 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:.012,-.4651,-.3515;-.7391,-1.3035,.4816;-.8403,.0177,-1.3815;.5007,.6169,.3799;1.1517,-1.1822,-.9245;-2.2612,.9387,-.822;2.4192,-.6795,-.9906;4.3585,-2.1963,1.064;-.704,2.5577,1.121;-4.3842,-1.0826,.6269;3.4319,-.3192,-1.0261;3.4113,.6407,-.8945;-2.9424,1.3552,-.2497;-2.421,2.0081,.3738;3.9772,-.7336,-.2468;-3.3232,.5811,.3372;-1.6066,2.887,1.2221;-1.8241,2.7107,2.1461;4.7427,-1.3339,.8637;5.6362,-1.5298,.5567;-3.7845,-.5411,1.1551;-3.0051,-1.0963,1.2844;.9352,-1.7351,-1.6844; 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 654.1352047059 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.955e-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:.012,-.4651,-.3515;-.7391,-1.3035,.4816;-.8403,.0177,-1.3815;.5007,.6169,.3799;1.1517,-1.1822,-.9245;-2.2612,.9387,-.822;2.4192,-.6795,-.9906;4.3585,-2.1963,1.064;-.704,2.5577,1.121;-4.3842,-1.0826,.6269;3.4319,-.3192,-1.0261;3.4113,.6407,-.8945;-2.9424,1.3552,-.2497;-2.421,2.0081,.3738;3.9772,-.7336,-.2468;-3.3232,.5811,.3372;-1.6066,2.887,1.2221;-1.8241,2.7107,2.1461;4.7427,-1.3339,.8637;5.6362,-1.5298,.5567;-3.7845,-.5411,1.1551;-3.0051,-1.0963,1.2844;.9352,-1.7351,-1.6844; 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 1057.5722 GEPOL Surface-area 791.9496 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16252792 654.13520471 -1436.29773263 -2373.95082183 937.65308920 -0.14292553 -1559.37802912 777.21550120 2.00636506 45.999935745182 45.999935745182 91.999871490364 -49.259650315904 -4.186672346664 -53.446322662568 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 -681.9283 -681.6599 -681.5724 -532.1104 -532.0299 -531.2374 -531.2366 -531.1992 -530.6598 -192.1978 -35.6947 -34.4611 -34.2978 -32.5430 -32.4109 -31.2127 -31.0881 -31.0106 -30.3857 -17.8887 -17.6440 -17.6242 -17.5616 -17.3597 -16.7308 -16.6912 -16.6822 -16.1217 -15.3303 -15.1709 -14.0128 -13.7917 -13.2301 -13.1683 -12.9301 -12.8154 -12.7677 -12.4942 -12.1994 -12.0598 -11.6009 -11.4036 -11.0918 -11.0660 -10.9608 -10.4904 2.9959 3.3030 3.8796 4.2501 4.7547 5.3864 5.7801 5.8723 5.9717 7.5328 7.8063 8.0514 8.3671 9.1827 9.3790 9.6877 10.3724 12.3755 12.6236 13.4413 14.7749 20.5199 20.9787 21.6803 22.3371 22.7957 23.0003 23.6780 24.0831 24.4384 24.6963 25.5537 25.6926 25.9635 25.9992 26.3196 26.9956 27.4765 27.9435 28.2959 28.6464 29.5569 30.1245 30.5762 30.7611 31.2301 31.3561 31.7489 31.8877 31.9610 32.2598 32.6024 32.7690 33.1246 33.4983 33.8487 33.9872 34.6507 35.4350 35.6053 35.8927 36.4455 37.4105 37.6086 38.0438 39.4183 39.8134 40.6829 42.2485 44.9094 45.5424 45.8474 46.0828 46.4487 46.4804 46.7235 47.2061 47.3075 47.3724 47.6295 47.6613 47.7006 47.9054 48.2424 48.6708 48.8399 49.0826 49.1899 49.4803 49.5435 49.7386 50.4141 51.3118 51.7405 52.3718 52.7217 52.8101 56.2749 62.1277 64.4708 64.7137 64.7493 64.9190 66.0031 67.3364 68.1136 69.7292 70.9530 71.9167 71.9890 72.2881 73.7404 76.5220 76.6960 78.4623 80.6656 82.5554 87.1287 88.7553 88.8087 270.6618 687.5140 688.0594 691.4762 693.6186 697.0468 697.1977 889.6832 890.3452 898.5697 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 0.715986 -0.401574 -0.420630 -0.402991 -0.775229 0.517844 0.547764 0.491389 0.486430 0.492476 -0.860044 0.516485 -0.868743 0.520114 0.520243 0.519635 -0.855633 0.491759 -0.853491 0.491623 -0.856037 0.486651 0.495973 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 9.4016 9.4206 9.4030 8.7752 0.4822 0.4522 0.5086 0.5136 0.5075 8.8600 0.4835 8.8687 0.4799 0.4798 0.4804 8.8556 0.5082 8.8535 0.5084 8.8560 0.5133 0.5040 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 -0.4016 -0.4206 -0.4030 -0.7752 0.5178 0.5478 0.4914 0.4864 0.4925 -0.8600 0.5165 -0.8687 0.5201 0.5202 0.5196 -0.8556 0.4918 -0.8535 0.4916 -0.8560 0.4867 0.4960 3.6381 1.0002 0.9908 0.9943 1.8683 0.7534 0.7126 0.7437 0.7594 0.7430 1.7474 0.7231 1.7419 0.7517 0.7520 0.7527 1.7334 0.7437 1.7335 0.7435 1.7326 0.7590 0.7372 3.6381 1.0002 0.9908 0.9943 1.8683 0.7534 0.7126 0.7437 0.7594 0.7430 1.7474 0.7231 1.7419 0.7517 0.7520 0.7527 1.7334 0.7437 1.7335 0.7435 1.7326 0.7590 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9428 0.8367 0.9284 0.8573 0.1117 0.2469 0.7249 0.6377 0.4579 0.7440 0.7305 0.7436 0.7195 0.5213 0.5192 0.5174 0.2342 0.2293 0.2353 0.7443 0.7439 0.7308 0 1 0 2 0 3 0 4 2 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 -0.007550716 -782.099805007660 3.72698 -1.56084 2.16614 1.51707 -2.52031 -1.00324 3.16687 -2.76178 0.40509 2.42132 6.15450