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:-.1418,-.726,-.0555;.7044,-.6055,-1.1999;.6006,-1.2864,.9807;-.6004,.5359,.3009;-1.3022,-1.5456,-.4077;-2.4344,-1.4324,.3542;2.0052,.435,-1.0902;4.8067,-.6202,.3914;.8091,2.7648,.4763;-5.7442,-.0111,-.2335;2.7392,1.0657,-.8989;2.2985,1.9149,-.4938;-3.3465,-1.3248,.9113;-3.9675,-.6592,.409;3.3423,.6164,-.18;-3.1273,-.933,1.7704;1.6275,3.0941,.0844;1.3382,3.6661,-.6374;4.169,-.0503,.8389;3.5865,-.6563,1.3145;-4.8284,.2762,-.3284;-4.6406,.1823,-1.2695;-1.0873,-2.4784,-.5284; 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 649.1032603116 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 1.893e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1418,-.726,-.0555;.7044,-.6055,-1.1999;.6006,-1.2864,.9807;-.6004,.5359,.3009;-1.3022,-1.5456,-.4077;-2.4344,-1.4324,.3542;2.0052,.435,-1.0902;4.8067,-.6202,.3914;.8091,2.7648,.4763;-5.7442,-.0111,-.2335;2.7392,1.0657,-.8989;2.2985,1.9149,-.4938;-3.3465,-1.3248,.9113;-3.9675,-.6592,.409;3.3423,.6164,-.18;-3.1273,-.933,1.7704;1.6275,3.0941,.0844;1.3382,3.6661,-.6374;4.169,-.0503,.8389;3.5865,-.6563,1.3145;-4.8284,.2762,-.3284;-4.6406,.1823,-1.2695;-1.0873,-2.4784,-.5284; 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 1056.9674 GEPOL Surface-area 809.8916 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16162228 649.10326031 -1431.26488259 -2364.27917301 933.01429041 -0.14473064 -1559.41509865 777.25347637 2.00631473 45.999997067972 45.999997067972 91.999994135944 -49.265031937203 -4.187229672033 -53.452261609237 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 -681.9887 -681.6323 -681.5664 -532.0227 -532.0200 -531.2179 -531.2157 -531.2131 -530.6833 -192.1650 -35.7334 -34.5021 -34.3307 -32.4551 -32.4133 -31.1863 -31.1132 -30.9839 -30.4110 -17.9590 -17.6298 -17.5986 -17.5654 -17.3118 -16.7165 -16.7006 -16.6953 -16.1157 -15.3610 -15.1669 -13.9938 -13.7787 -13.2360 -13.1027 -12.9645 -12.8405 -12.6352 -12.5019 -12.2487 -12.0388 -11.6174 -11.3907 -11.1732 -11.0834 -10.8971 -10.5252 3.0277 3.2782 3.7716 4.2329 4.7198 5.5754 5.7667 5.8005 5.9799 7.4388 7.7565 7.9783 8.3482 9.2901 9.7223 9.8122 10.4323 12.4817 12.5927 13.2694 14.8804 20.9658 20.9913 21.9340 22.3859 22.5367 22.7857 23.5680 23.9168 24.4573 24.6017 25.5406 25.6498 25.8514 26.0255 26.3066 26.9749 27.7078 27.8226 27.9663 28.8484 29.3541 29.9447 30.7325 31.1352 31.1967 31.3530 31.6123 31.8833 32.0436 32.1545 32.5906 32.8282 33.1795 33.4013 33.6311 34.0199 34.6357 35.0799 35.7332 35.9233 36.0719 36.6216 37.3070 37.7806 38.5396 39.8199 40.6051 42.5703 44.9002 45.7811 45.9312 46.1859 46.4027 46.5930 46.8155 47.2512 47.2736 47.5612 47.6518 47.6608 47.6992 47.9122 48.1729 48.5081 48.7928 48.8803 48.9852 49.1798 49.5868 49.9256 50.2823 51.3070 51.8634 52.1785 52.8260 53.3515 56.0889 62.0548 64.5817 64.7331 64.9525 65.4806 66.5766 67.0683 68.0862 70.3171 71.9351 71.9675 72.0220 72.4849 73.4811 76.4511 77.6333 78.5335 80.3781 82.6147 87.1670 88.7375 88.9497 270.4846 687.4829 688.0970 691.1155 693.6979 697.2557 697.4701 889.9874 890.4863 898.5074 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 0.708255 -0.423045 -0.397645 -0.399468 -0.773654 0.547594 0.522274 0.492156 0.487931 0.492077 -0.881132 0.519619 -0.861168 0.519835 0.519926 0.517130 -0.854428 0.491746 -0.853009 0.490857 -0.852831 0.491791 0.495189 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 4.2917 9.4230 9.3976 9.3995 8.7737 0.4524 0.4777 0.5078 0.5121 0.5079 8.8811 0.4804 8.8612 0.4802 0.4801 0.4829 8.8544 0.5083 8.8530 0.5091 8.8528 0.5082 0.5048 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 0.7083 -0.4230 -0.3976 -0.3995 -0.7737 0.5476 0.5223 0.4922 0.4879 0.4921 -0.8811 0.5196 -0.8612 0.5198 0.5199 0.5171 -0.8544 0.4917 -0.8530 0.4909 -0.8528 0.4918 0.4952 3.6497 0.9850 1.0077 0.9967 1.8744 0.7130 0.7526 0.7431 0.7532 0.7431 1.7241 0.7531 1.7448 0.7519 0.7526 0.7220 1.7336 0.7435 1.7354 0.7462 1.7348 0.7434 0.7372 3.6497 0.9850 1.0077 0.9967 1.8744 0.7130 0.7526 0.7431 0.7532 0.7431 1.7241 0.7531 1.7448 0.7519 0.7526 0.7220 1.7336 0.7435 1.7354 0.7462 1.7348 0.7434 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 0.8093 0.9706 0.9451 0.8527 0.1352 0.2546 0.7270 0.4515 0.6111 0.7434 0.7376 0.7435 0.5224 0.5210 0.2313 0.5199 0.7192 0.2309 0.2321 0.7440 0.7415 0.7437 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007345182 -782.100502216700 -2.90130 0.78899 -2.11231 4.76822 -4.78565 -0.01743 0.01572 -0.24912 -0.23341 2.12524 5.40193 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:-.1435,-.7295,-.0551;.708,-.6127,-1.1965;.594,-1.286,.9871;-.6028,.5341,.2952;-1.302,-1.5502,-.4093;-2.4349,-1.4336,.3518;2.0059,.4337,-1.0883;4.8075,-.6172,.3911;.8093,2.7669,.4778;-5.7448,-.0114,-.2316;2.7396,1.066,-.8991;2.2989,1.9158,-.4955;-3.3477,-1.3242,.9083;-3.9657,-.6547,.4091;3.3438,.6187,-.181;-3.1276,-.9371,1.7692;1.6281,3.0939,.0847;1.34,3.6671,-.6365;4.1691,-.0473,.8374;3.5877,-.6539,1.3129;-4.8295,.279,-.3258;-4.6402,.1877,-1.2677;-1.086,-2.483,-.5297; 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 648.9950532872 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 1.893e-02 Time for diagonalization 0.012 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 0.028 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:-.1435,-.7295,-.0551;.708,-.6127,-1.1965;.594,-1.286,.9871;-.6028,.5341,.2952;-1.302,-1.5502,-.4093;-2.4349,-1.4336,.3518;2.0059,.4337,-1.0883;4.8075,-.6172,.3911;.8093,2.7669,.4778;-5.7448,-.0114,-.2316;2.7396,1.066,-.8991;2.2989,1.9158,-.4955;-3.3477,-1.3242,.9083;-3.9657,-.6547,.4091;3.3438,.6187,-.181;-3.1276,-.9371,1.7692;1.6281,3.0939,.0847;1.34,3.6671,-.6365;4.1691,-.0473,.8374;3.5877,-.6539,1.3129;-4.8295,.279,-.3258;-4.6402,.1877,-1.2677;-1.086,-2.483,-.5297; 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 1056.9047 GEPOL Surface-area 809.9631 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16150478 648.99505329 -1431.15655806 -2364.06911995 932.91256189 -0.14472606 -1559.41297864 777.25147386 2.00631717 45.999997426684 45.999997426684 91.999994853369 -49.265053774063 -4.187222825205 -53.452276599268 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 -681.9860 -681.6276 -681.5608 -532.0260 -532.0235 -531.2178 -531.2130 -531.2010 -530.6818 -192.1670 -35.7282 -34.4983 -34.3256 -32.4578 -32.4162 -31.1886 -31.0999 -30.9851 -30.4120 -17.9556 -17.6390 -17.6046 -17.5668 -17.3121 -16.7170 -16.6969 -16.6899 -16.1124 -15.3580 -15.1637 -13.9911 -13.7780 -13.2324 -13.1011 -12.9648 -12.8371 -12.6328 -12.5015 -12.2465 -12.0360 -11.6147 -11.3926 -11.1730 -11.0772 -10.8974 -10.5250 3.0280 3.2776 3.7728 4.2298 4.7177 5.5719 5.7664 5.8005 5.9758 7.4389 7.7528 7.9769 8.3517 9.3012 9.7215 9.8302 10.4337 12.4854 12.5901 13.2575 14.8764 20.9644 20.9919 21.9316 22.3833 22.5324 22.7822 23.5704 23.9098 24.4577 24.6004 25.5407 25.6530 25.8499 26.0302 26.2929 26.9808 27.7016 27.8222 27.9619 28.8466 29.3540 29.9493 30.7371 31.1357 31.1935 31.3556 31.6149 31.8902 32.0434 32.1532 32.5946 32.8198 33.1845 33.3903 33.6256 34.0175 34.6361 35.0762 35.7307 35.9254 36.0709 36.6202 37.2968 37.7673 38.5197 39.8247 40.6048 42.5739 44.8955 45.7813 45.9351 46.1837 46.3987 46.5947 46.8129 47.2491 47.2804 47.5611 47.6513 47.6675 47.7023 47.9125 48.1696 48.5100 48.7839 48.8660 48.9795 49.1830 49.5897 49.9357 50.2838 51.3067 51.8579 52.1810 52.8262 53.3607 56.0903 62.0661 64.5878 64.7148 64.9606 65.4816 66.5722 67.0447 68.0924 70.3208 71.9388 71.9617 72.0037 72.4854 73.4750 76.4806 77.6346 78.5920 80.3547 82.6155 87.1555 88.7340 88.9350 270.4692 687.4860 688.1007 691.1219 693.7086 697.2570 697.4707 889.9794 890.4867 898.4988 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 0.708431 -0.423259 -0.397809 -0.399672 -0.773426 0.547714 0.522346 0.492153 0.487983 0.492066 -0.881195 0.519655 -0.861269 0.519800 0.519868 0.517120 -0.854419 0.491741 -0.852982 0.490871 -0.852811 0.491819 0.495272 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 4.2916 9.4233 9.3978 9.3997 8.7734 0.4523 0.4777 0.5078 0.5120 0.5079 8.8812 0.4803 8.8613 0.4802 0.4801 0.4829 8.8544 0.5083 8.8530 0.5091 8.8528 0.5082 0.5047 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 0.7084 -0.4233 -0.3978 -0.3997 -0.7734 0.5477 0.5223 0.4922 0.4880 0.4921 -0.8812 0.5197 -0.8613 0.5198 0.5199 0.5171 -0.8544 0.4917 -0.8530 0.4909 -0.8528 0.4918 0.4953 3.6495 0.9847 1.0075 0.9964 1.8748 0.7129 0.7526 0.7431 0.7531 0.7431 1.7239 0.7531 1.7446 0.7519 0.7527 0.7220 1.7336 0.7435 1.7354 0.7461 1.7347 0.7434 0.7371 3.6495 0.9847 1.0075 0.9964 1.8748 0.7129 0.7526 0.7431 0.7531 0.7431 1.7239 0.7531 1.7446 0.7519 0.7527 0.7220 1.7336 0.7435 1.7354 0.7461 1.7347 0.7434 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8091 0.9704 0.9449 0.8530 0.1351 0.2547 0.7269 0.4513 0.6111 0.7434 0.7377 0.7435 0.5224 0.5211 0.2313 0.5198 0.7193 0.2310 0.2322 0.7440 0.7416 0.7436 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007342092 -782.100413767967 -2.88068 0.78089 -2.09979 4.79648 -4.80515 -0.00868 0.00856 -0.24218 -0.23362 2.11276 5.37021 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:-.1451,-.735,-.054;.7078,-.6175,-1.1947;.592,-1.2902,.9897;-.6047,.5291,.2954;-1.3023,-1.5564,-.4091;-2.4359,-1.4381,.3501;2.0069,.4325,-1.0858;4.8086,-.6133,.3917;.8093,2.7695,.4777;-5.7446,-.0001,-.2274;2.7395,1.0669,-.8983;2.2987,1.9162,-.4939;-3.3487,-1.3257,.9073;-3.9717,-.6633,.4057;3.346,.6207,-.1825;-3.1282,-.9326,1.7651;1.6283,3.0952,.0838;1.3413,3.6674,-.6385;4.1705,-.042,.8363;3.59,-.6483,1.3127;-4.8267,.2829,-.3227;-4.6393,.1929,-1.2657;-1.0849,-2.4884,-.5344; 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 648.8348868127 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 1.894e-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 0.008 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:-.1451,-.735,-.054;.7078,-.6175,-1.1947;.592,-1.2902,.9897;-.6047,.5291,.2954;-1.3023,-1.5564,-.4091;-2.4359,-1.4381,.3501;2.0069,.4325,-1.0858;4.8086,-.6133,.3917;.8093,2.7695,.4777;-5.7446,-.0001,-.2274;2.7395,1.0669,-.8983;2.2987,1.9162,-.4939;-3.3487,-1.3257,.9073;-3.9717,-.6633,.4057;3.346,.6207,-.1825;-3.1282,-.9326,1.7651;1.6283,3.0952,.0838;1.3413,3.6674,-.6385;4.1705,-.042,.8363;3.59,-.6483,1.3127;-4.8267,.2829,-.3227;-4.6393,.1929,-1.2657;-1.0849,-2.4884,-.5344; 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 1632 GEPOL Volume 1057.1389 GEPOL Surface-area 810.3152 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16148724 648.83488681 -1430.99637405 -2363.76319893 932.76682488 -0.14478220 -1559.41243060 777.25094336 2.00631784 45.999995323441 45.999995323441 91.999990646882 -49.264919897134 -4.187200697927 -53.452120595060 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 -681.9783 -681.6245 -681.5608 -532.0191 -532.0188 -531.2169 -531.2158 -531.2089 -530.6927 -192.1650 -35.7208 -34.4902 -34.3206 -32.4593 -32.4123 -31.1922 -31.0962 -30.9870 -30.4171 -17.9507 -17.6451 -17.6073 -17.5686 -17.3141 -16.7169 -16.6990 -16.6892 -16.1092 -15.3530 -15.1596 -13.9900 -13.7794 -13.2284 -13.1011 -12.9636 -12.8328 -12.6297 -12.4941 -12.2424 -12.0318 -11.6110 -11.3944 -11.1743 -11.0795 -10.8979 -10.5291 3.0277 3.2766 3.7740 4.2268 4.7157 5.5665 5.7645 5.8003 5.9704 7.4398 7.7482 7.9800 8.3508 9.3055 9.7173 9.8496 10.4348 12.4873 12.5914 13.2510 14.8725 20.9663 20.9824 21.9315 22.3741 22.5339 22.7729 23.5745 23.9124 24.4653 24.6018 25.5412 25.6556 25.8411 26.0331 26.2705 26.9844 27.6999 27.8264 27.9595 28.8475 29.3511 29.9480 30.7351 31.1373 31.1913 31.3592 31.6185 31.8872 32.0468 32.1684 32.5944 32.8256 33.1904 33.3760 33.6289 34.0156 34.6391 35.0648 35.7284 35.9143 36.0659 36.6179 37.2847 37.7504 38.4901 39.8189 40.6088 42.5760 44.8880 45.7819 45.9478 46.1846 46.3957 46.6042 46.8025 47.2455 47.2822 47.5574 47.6502 47.6644 47.7034 47.9148 48.1741 48.5100 48.7703 48.8548 48.9880 49.1910 49.5929 49.9316 50.2856 51.3137 51.8523 52.1750 52.8272 53.3634 56.0939 62.0842 64.5922 64.7115 64.9670 65.4794 66.5610 67.0047 68.0701 70.3252 71.9348 71.9559 71.9883 72.4698 73.4746 76.5313 77.6163 78.6521 80.3488 82.6208 87.1398 88.7281 88.9281 270.4586 687.4875 688.0998 691.1317 693.7053 697.2557 697.4654 889.9686 890.4814 898.4853 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 0.708776 -0.423588 -0.398115 -0.399983 -0.773196 0.547912 0.522363 0.492160 0.488071 0.492054 -0.881205 0.519694 -0.861392 0.519810 0.519858 0.517108 -0.854421 0.491769 -0.852931 0.490870 -0.852953 0.491895 0.495443 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 4.2912 9.4236 9.3981 9.4000 8.7732 0.4521 0.4776 0.5078 0.5119 0.5079 8.8812 0.4803 8.8614 0.4802 0.4801 0.4829 8.8544 0.5082 8.8529 0.5091 8.8530 0.5081 0.5046 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 0.7088 -0.4236 -0.3981 -0.4000 -0.7732 0.5479 0.5224 0.4922 0.4881 0.4921 -0.8812 0.5197 -0.8614 0.5198 0.5199 0.5171 -0.8544 0.4918 -0.8529 0.4909 -0.8530 0.4919 0.4954 3.6491 0.9843 1.0071 0.9960 1.8752 0.7126 0.7525 0.7431 0.7529 0.7431 1.7238 0.7530 1.7443 0.7520 0.7527 0.7220 1.7336 0.7435 1.7355 0.7461 1.7346 0.7433 0.7370 3.6491 0.9843 1.0071 0.9960 1.8752 0.7126 0.7525 0.7431 0.7529 0.7431 1.7238 0.7530 1.7443 0.7520 0.7527 0.7220 1.7336 0.7435 1.7355 0.7461 1.7346 0.7433 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 0.8089 0.9701 0.9447 0.8534 0.1349 0.2546 0.7268 0.4509 0.6113 0.7434 0.7378 0.7435 0.5223 0.5211 0.2313 0.5198 0.7192 0.2311 0.2322 0.7440 0.7416 0.7435 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007337303 -782.100445144254 -2.87095 0.76985 -2.10109 4.84112 -4.83631 0.00481 -0.00794 -0.23729 -0.24523 2.11536 5.37683 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:-.1455,-.7382,-.0533;.7074,-.6206,-1.1941;.5924,-1.2928,.9903;-.6053,.526,.2956;-1.3023,-1.5599,-.4079;-2.4374,-1.4415,.3484;2.0071,.4318,-1.0852;4.81,-.6105,.3914;.8098,2.7698,.4764;-5.7445,-.0003,-.2264;2.739,1.0669,-.8979;2.2976,1.9168,-.4953;-3.3506,-1.3251,.9041;-3.9677,-.6544,.406;3.3448,.6222,-.1802;-3.1289,-.9391,1.7649;1.6285,3.0961,.0827;1.3415,3.6686,-.6393;4.1722,-.0395,.8368;3.5921,-.6464,1.3134;-4.8283,.2873,-.3222;-4.6402,.1965,-1.2647;-1.0848,-2.4915,-.5352; 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 648.7043311584 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 1.898e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:-.1455,-.7382,-.0533;.7074,-.6206,-1.1941;.5924,-1.2928,.9903;-.6053,.526,.2956;-1.3023,-1.5599,-.4079;-2.4374,-1.4415,.3484;2.0071,.4318,-1.0852;4.81,-.6105,.3914;.8098,2.7698,.4764;-5.7445,-.0003,-.2264;2.739,1.0669,-.8979;2.2976,1.9168,-.4953;-3.3506,-1.3251,.9041;-3.9677,-.6544,.406;3.3448,.6222,-.1802;-3.1289,-.9391,1.7649;1.6285,3.0961,.0827;1.3415,3.6686,-.6393;4.1722,-.0395,.8368;3.5921,-.6464,1.3134;-4.8283,.2873,-.3222;-4.6402,.1965,-1.2647;-1.0848,-2.4915,-.5352; 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 1633 GEPOL Volume 1057.1566 GEPOL Surface-area 810.5103 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16148076 648.70433116 -1430.86581192 -2363.50149868 932.63568676 -0.14487598 -1559.41238419 777.25090342 2.00631788 45.999996032637 45.999996032637 91.999992065275 -49.264913549985 -4.187181677315 -53.452095227299 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 -681.9775 -681.6250 -681.5585 -532.0224 -532.0132 -531.2233 -531.2145 -531.2134 -530.6846 -192.1638 -35.7184 -34.4872 -34.3188 -32.4601 -32.4106 -31.1913 -31.1045 -30.9864 -30.4157 -17.9495 -17.6429 -17.6042 -17.5697 -17.3155 -16.7159 -16.6994 -16.6965 -16.1076 -15.3509 -15.1580 -13.9871 -13.7768 -13.2273 -13.1003 -12.9628 -12.8314 -12.6327 -12.4972 -12.2399 -12.0305 -11.6092 -11.3938 -11.1748 -11.0827 -10.8974 -10.5265 3.0272 3.2764 3.7740 4.2261 4.7157 5.5637 5.7635 5.7993 5.9707 7.4382 7.7456 7.9803 8.3523 9.3096 9.7162 9.8466 10.4284 12.4875 12.5959 13.2519 14.8722 20.9717 20.9826 21.9303 22.3769 22.5333 22.7704 23.5773 23.9103 24.4626 24.5988 25.5421 25.6558 25.8458 26.0323 26.2722 26.9846 27.6954 27.8311 27.9602 28.8474 29.3507 29.9549 30.7331 31.1374 31.1892 31.3631 31.6208 31.8949 32.0414 32.1615 32.5921 32.8194 33.1902 33.3739 33.6289 34.0173 34.6386 35.0579 35.7285 35.9136 36.0600 36.6176 37.2798 37.7422 38.4765 39.8300 40.6266 42.5751 44.8861 45.7831 45.9539 46.1845 46.3960 46.6108 46.8019 47.2449 47.2762 47.5578 47.6507 47.6617 47.7017 47.9116 48.1749 48.5110 48.7594 48.8548 48.9820 49.1848 49.5942 49.9380 50.2777 51.3140 51.8482 52.1783 52.8297 53.3551 56.0953 62.0903 64.5909 64.7024 64.9664 65.4849 66.5550 66.9972 68.0841 70.3248 71.9316 71.9560 71.9945 72.4550 73.4807 76.5162 77.5917 78.6483 80.3561 82.6244 87.1379 88.7261 88.9301 270.4596 687.4862 688.0863 691.1363 693.7104 697.2571 697.4622 889.9654 890.4798 898.4817 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 0.708787 -0.423707 -0.398269 -0.400106 -0.773040 0.547860 0.522250 0.492157 0.488094 0.492130 -0.881199 0.519710 -0.861396 0.519879 0.519986 0.517040 -0.854377 0.491792 -0.852889 0.490901 -0.853023 0.491921 0.495498 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 4.2912 9.4237 9.3983 9.4001 8.7730 0.4521 0.4778 0.5078 0.5119 0.5079 8.8812 0.4803 8.8614 0.4801 0.4800 0.4830 8.8544 0.5082 8.8529 0.5091 8.8530 0.5081 0.5045 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7088 -0.4237 -0.3983 -0.4001 -0.7730 0.5479 0.5222 0.4922 0.4881 0.4921 -0.8812 0.5197 -0.8614 0.5199 0.5200 0.5170 -0.8544 0.4918 -0.8529 0.4909 -0.8530 0.4919 0.4955 3.6491 0.9842 1.0069 0.9958 1.8753 0.7127 0.7527 0.7431 0.7528 0.7430 1.7237 0.7530 1.7443 0.7519 0.7526 0.7220 1.7336 0.7435 1.7356 0.7460 1.7345 0.7433 0.7370 3.6491 0.9842 1.0069 0.9958 1.8753 0.7127 0.7527 0.7431 0.7528 0.7430 1.7237 0.7530 1.7443 0.7519 0.7526 0.7220 1.7336 0.7435 1.7356 0.7460 1.7345 0.7433 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 0.8090 0.9700 0.9447 0.8536 0.1346 0.2547 0.7267 0.4510 0.6116 0.7434 0.7379 0.7434 0.5222 0.5209 0.2314 0.5197 0.7193 0.2311 0.2323 0.7439 0.7416 0.7435 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007334155 -782.100468791061 -2.86481 0.77157 -2.09323 4.86398 -4.85672 0.00726 -0.01104 -0.23266 -0.24370 2.10739 5.35655 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:-.146,-.7432,-.0536;.7129,-.6328,-1.1904;.5858,-1.2928,.9971;-.607,.5232,.286;-1.3021,-1.5654,-.4092;-2.4367,-1.4416,.3455;2.006,.4316,-1.0844;4.8144,-.6051,.3924;.8096,2.7722,.4769;-5.7452,.0051,-.2248;2.7371,1.0672,-.8988;2.2958,1.9169,-.4955;-3.3508,-1.3282,.9001;-3.9677,-.6547,.4049;3.3454,.6231,-.1816;-3.1301,-.9455,1.7627;1.6286,3.0968,.0825;1.3422,3.6708,-.6387;4.1743,-.0353,.8366;3.5951,-.6432,1.3133;-4.8288,.292,-.3181;-4.6408,.2081,-1.2608;-1.0852,-2.4973,-.5336; 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 648.5414306742 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 1.890e-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 0.009 sec Total time needed 0.015 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:-.146,-.7432,-.0536;.7129,-.6328,-1.1904;.5858,-1.2928,.9971;-.607,.5232,.286;-1.3021,-1.5654,-.4092;-2.4367,-1.4416,.3455;2.006,.4316,-1.0844;4.8144,-.6051,.3924;.8096,2.7722,.4769;-5.7452,.0051,-.2248;2.7371,1.0672,-.8988;2.2958,1.9169,-.4955;-3.3508,-1.3282,.9001;-3.9677,-.6547,.4049;3.3454,.6231,-.1816;-3.1301,-.9455,1.7627;1.6286,3.0968,.0825;1.3422,3.6708,-.6387;4.1743,-.0353,.8366;3.5951,-.6432,1.3133;-4.8288,.292,-.3181;-4.6408,.2081,-1.2608;-1.0852,-2.4973,-.5336; 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 1632 GEPOL Volume 1057.0196 GEPOL Surface-area 810.6333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16144904 648.54143067 -1430.70287971 -2363.18484402 932.48196430 -0.14493189 -1559.41197035 777.25052131 2.00631833 45.999997325254 45.999997325254 91.999994650509 -49.264923837779 -4.187158506059 -53.452082343838 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 -681.9745 -681.6224 -681.5565 -532.0228 -532.0190 -531.2192 -531.2155 -531.2112 -530.6868 -192.1628 -35.7156 -34.4846 -34.3163 -32.4594 -32.4114 -31.1913 -31.1046 -30.9867 -30.4188 -17.9485 -17.6392 -17.6018 -17.5721 -17.3193 -16.7165 -16.6997 -16.6967 -16.1072 -15.3486 -15.1566 -13.9851 -13.7770 -13.2267 -13.0994 -12.9618 -12.8288 -12.6308 -12.4973 -12.2381 -12.0294 -11.6073 -11.3956 -11.1761 -11.0804 -10.8990 -10.5275 3.0261 3.2770 3.7725 4.2270 4.7171 5.5593 5.7634 5.7971 5.9756 7.4366 7.7416 7.9762 8.3490 9.3040 9.7206 9.8372 10.4457 12.4943 12.5933 13.2501 14.8739 20.9783 20.9858 21.9320 22.3770 22.5352 22.7713 23.5837 23.9075 24.4662 24.5979 25.5415 25.6552 25.8433 26.0298 26.2842 26.9857 27.6929 27.8299 27.9590 28.8425 29.3505 29.9539 30.7355 31.1407 31.1921 31.3636 31.6159 31.8979 32.0398 32.1609 32.5896 32.8164 33.1933 33.3686 33.6199 34.0130 34.6350 35.0552 35.7239 35.9299 36.0641 36.6153 37.2597 37.7289 38.4581 39.8270 40.6318 42.5748 44.8851 45.7876 45.9558 46.1847 46.3957 46.6118 46.7999 47.2437 47.2761 47.5557 47.6499 47.6634 47.7010 47.9153 48.1749 48.5104 48.7544 48.8515 48.9738 49.1837 49.5959 49.9365 50.2814 51.3053 51.8527 52.1873 52.8238 53.3685 56.0958 62.0906 64.5874 64.7174 64.9636 65.5014 66.5561 66.9908 68.0761 70.3370 71.9177 71.9559 72.0085 72.4427 73.4875 76.5012 77.5649 78.6304 80.3692 82.6226 87.1400 88.7238 88.9328 270.4563 687.4790 688.0950 691.1282 693.7038 697.2610 697.4700 889.9709 890.4781 898.4841 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 0.708615 -0.423664 -0.398388 -0.400283 -0.773103 0.548079 0.522099 0.492202 0.488179 0.492052 -0.881172 0.519779 -0.861539 0.519919 0.520072 0.517026 -0.854345 0.491858 -0.852839 0.491011 -0.852927 0.491789 0.495579 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 4.2914 9.4237 9.3984 9.4003 8.7731 0.4519 0.4779 0.5078 0.5118 0.5079 8.8812 0.4802 8.8615 0.4801 0.4799 0.4830 8.8543 0.5081 8.8528 0.5090 8.8529 0.5082 0.5044 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7086 -0.4237 -0.3984 -0.4003 -0.7731 0.5481 0.5221 0.4922 0.4882 0.4921 -0.8812 0.5198 -0.8615 0.5199 0.5201 0.5170 -0.8543 0.4919 -0.8528 0.4910 -0.8529 0.4918 0.4956 3.6494 0.9843 1.0068 0.9955 1.8752 0.7124 0.7528 0.7430 0.7527 0.7431 1.7237 0.7529 1.7442 0.7519 0.7524 0.7220 1.7337 0.7434 1.7357 0.7459 1.7346 0.7434 0.7369 3.6494 0.9843 1.0068 0.9955 1.8752 0.7124 0.7528 0.7430 0.7527 0.7431 1.7237 0.7529 1.7442 0.7519 0.7524 0.7220 1.7337 0.7434 1.7357 0.7459 1.7346 0.7434 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 0.8096 0.9700 0.9446 0.8535 0.1342 0.2547 0.7266 0.4506 0.6121 0.7434 0.7380 0.7435 0.5220 0.5205 0.2315 0.5198 0.7194 0.2309 0.2325 0.7439 0.7416 0.7436 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007329242 -782.100470028363 -2.85628 0.77125 -2.08503 4.91386 -4.88468 0.02918 -0.00859 -0.23114 -0.23973 2.09897 5.33515 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:-.146,-.7432,-.0536;.7129,-.6328,-1.1904;.5858,-1.2928,.9971;-.607,.5232,.286;-1.3021,-1.5654,-.4092;-2.4367,-1.4416,.3455;2.006,.4316,-1.0844;4.8144,-.6051,.3924;.8096,2.7722,.4769;-5.7452,.0051,-.2248;2.7371,1.0672,-.8988;2.2958,1.9169,-.4955;-3.3508,-1.3282,.9001;-3.9677,-.6547,.4049;3.3454,.6231,-.1816;-3.1301,-.9455,1.7627;1.6286,3.0968,.0825;1.3422,3.6708,-.6387;4.1743,-.0353,.8366;3.5951,-.6432,1.3133;-4.8288,.292,-.3181;-4.6408,.2081,-1.2608;-1.0852,-2.4973,-.5336; 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 648.5414306742 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 1.890e-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 0.009 sec Total time needed 0.015 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:-.146,-.7432,-.0536;.7129,-.6328,-1.1904;.5858,-1.2928,.9971;-.607,.5232,.286;-1.3021,-1.5654,-.4092;-2.4367,-1.4416,.3455;2.006,.4316,-1.0844;4.8144,-.6051,.3924;.8096,2.7722,.4769;-5.7452,.0051,-.2248;2.7371,1.0672,-.8988;2.2958,1.9169,-.4955;-3.3508,-1.3282,.9001;-3.9677,-.6547,.4049;3.3454,.6231,-.1816;-3.1301,-.9455,1.7627;1.6286,3.0968,.0825;1.3422,3.6708,-.6387;4.1743,-.0353,.8366;3.5951,-.6432,1.3133;-4.8288,.292,-.3181;-4.6408,.2081,-1.2608;-1.0852,-2.4973,-.5336; 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 1632 GEPOL Volume 1057.0196 GEPOL Surface-area 810.6333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16145461 648.54143067 -1430.70288529 -2363.18503392 932.48214863 -0.14493216 -1559.41231394 777.25085933 2.00631790 45.999997326082 45.999997326082 91.999994652165 -49.264933489082 -4.187158750651 -53.452092239733 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9747 -681.6227 -681.5571 -532.0239 -532.0192 -531.2203 -531.2152 -531.2120 -530.6843 -192.1616 -35.7154 -34.4844 -34.3162 -32.4599 -32.4114 -31.1917 -31.1044 -30.9871 -30.4177 -17.9483 -17.6399 -17.6019 -17.5720 -17.3191 -16.7168 -16.6999 -16.6967 -16.1068 -15.3485 -15.1563 -13.9852 -13.7774 -13.2268 -13.0996 -12.9618 -12.8288 -12.6312 -12.4974 -12.2380 -12.0292 -11.6072 -11.3950 -11.1765 -11.0803 -10.8993 -10.5268 3.0260 3.2770 3.7724 4.2273 4.7173 5.5593 5.7635 5.7971 5.9757 7.4368 7.7417 7.9764 8.3489 9.3040 9.7207 9.8367 10.4460 12.4950 12.5942 13.2507 14.8745 20.9782 20.9858 21.9317 22.3768 22.5350 22.7714 23.5836 23.9073 24.4662 24.5980 25.5413 25.6552 25.8437 26.0295 26.2844 26.9855 27.6928 27.8300 27.9592 28.8425 29.3508 29.9541 30.7355 31.1406 31.1920 31.3638 31.6157 31.8979 32.0399 32.1610 32.5895 32.8166 33.1934 33.3686 33.6199 34.0132 34.6351 35.0553 35.7239 35.9300 36.0640 36.6153 37.2599 37.7290 38.4583 39.8274 40.6324 42.5747 44.8855 45.7876 45.9558 46.1844 46.3956 46.6118 46.8000 47.2434 47.2762 47.5555 47.6495 47.6633 47.7007 47.9153 48.1748 48.5102 48.7550 48.8518 48.9743 49.1836 49.5957 49.9364 50.2816 51.3053 51.8533 52.1874 52.8235 53.3687 56.0962 62.0916 64.5871 64.7174 64.9633 65.5021 66.5567 66.9915 68.0763 70.3377 71.9172 71.9558 72.0087 72.4425 73.4883 76.5010 77.5645 78.6298 80.3694 82.6233 87.1405 88.7243 88.9334 270.4575 687.4785 688.0948 691.1278 693.7049 697.2610 697.4698 889.9707 890.4778 898.4839 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 0.708629 -0.423670 -0.398406 -0.400302 -0.773066 0.548093 0.522102 0.492216 0.488181 0.492055 -0.881174 0.519783 -0.861541 0.519887 0.520064 0.517028 -0.854338 0.491863 -0.852848 0.491018 -0.852943 0.491801 0.495570 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 4.2914 9.4237 9.3984 9.4003 8.7731 0.4519 0.4779 0.5078 0.5118 0.5079 8.8812 0.4802 8.8615 0.4801 0.4799 0.4830 8.8543 0.5081 8.8528 0.5090 8.8529 0.5082 0.5044 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7086 -0.4237 -0.3984 -0.4003 -0.7731 0.5481 0.5221 0.4922 0.4882 0.4921 -0.8812 0.5198 -0.8615 0.5199 0.5201 0.5170 -0.8543 0.4919 -0.8528 0.4910 -0.8529 0.4918 0.4956 3.6494 0.9843 1.0068 0.9955 1.8752 0.7124 0.7528 0.7430 0.7527 0.7431 1.7237 0.7529 1.7442 0.7519 0.7524 0.7220 1.7337 0.7434 1.7357 0.7459 1.7345 0.7434 0.7370 3.6494 0.9843 1.0068 0.9955 1.8752 0.7124 0.7528 0.7430 0.7527 0.7431 1.7237 0.7529 1.7442 0.7519 0.7524 0.7220 1.7337 0.7434 1.7357 0.7459 1.7345 0.7434 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 0.8096 0.9700 0.9445 0.8535 0.1342 0.2548 0.7267 0.4506 0.6122 0.7434 0.7380 0.7435 0.5220 0.5205 0.2316 0.5199 0.7194 0.2309 0.2325 0.7439 0.7416 0.7436 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007329242 -782.100475601193 -2.85628 0.77140 -2.08487 4.91386 -4.88464 0.02922 -0.00859 -0.23123 -0.23982 2.09882 5.33479