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:.3288,-.2355,-.6487;-.4129,-1.2305,-.0108;-.5741,.7714,-1.1065;1.2319,.3309,.2433;1.0787,-.7499,-1.7935;-1.9274,1.382,-.3405;2.3042,-1.3637,-1.6084;2.9671,-1.1744,1.38;-1.8678,4.1448,1.3492;-2.6739,-1.1215,1.0859;3.2591,-1.8215,-1.4442;3.9302,-1.2735,-1.8789;-2.7821,1.5991,.1018;-2.6378,2.3863,.7607;3.4523,-1.7986,-.4222;-3.0569,.7497,.6316;-2.4875,3.5026,1.718;-3.3282,3.9737,1.7665;3.6532,-1.76,1.0354;4.4822,-1.2982,1.2149;-3.3826,-.5121,1.3289;-3.2651,-.3684,2.276;.5398,-1.2736,-2.3991; 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 646.0565862937 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.043e-02 Time for diagonalization 0.018 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:.3288,-.2355,-.6487;-.4129,-1.2305,-.0108;-.5741,.7714,-1.1065;1.2319,.3309,.2433;1.0787,-.7499,-1.7935;-1.9274,1.382,-.3405;2.3042,-1.3637,-1.6084;2.9671,-1.1744,1.38;-1.8678,4.1448,1.3492;-2.6739,-1.1215,1.0859;3.2591,-1.8215,-1.4442;3.9302,-1.2735,-1.8789;-2.7821,1.5991,.1018;-2.6378,2.3863,.7607;3.4523,-1.7986,-.4222;-3.0569,.7497,.6316;-2.4875,3.5026,1.718;-3.3282,3.9737,1.7665;3.6532,-1.76,1.0354;4.4822,-1.2982,1.2149;-3.3826,-.5121,1.3289;-3.2651,-.3684,2.276;.5398,-1.2736,-2.3991; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1647 GEPOL Volume 1056.8602 GEPOL Surface-area 798.3665 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16247914 646.05658629 -1428.21906544 -2358.27576242 930.05669699 -0.14761736 -1559.39460119 777.23212205 2.00634348 46.000009456898 46.000009456898 92.000018913797 -49.262511592785 -4.186801658065 -53.449313250850 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 -681.9778 -681.6387 -681.6190 -532.0635 -532.0203 -531.2199 -531.2053 -531.1979 -530.6566 -192.1904 -35.7320 -34.5099 -34.3412 -32.4527 -32.4427 -31.1712 -31.0989 -30.9762 -30.3854 -18.0589 -17.6824 -17.6332 -17.5425 -17.2684 -16.6928 -16.6814 -16.6750 -16.1083 -15.3659 -15.1709 -13.9475 -13.6979 -13.1814 -13.0626 -12.9867 -12.9146 -12.7736 -12.5531 -12.2698 -12.0470 -11.6365 -11.3765 -11.1367 -10.9957 -10.9103 -10.5309 3.0351 3.2295 3.8341 4.2780 4.7617 5.4921 5.7289 5.8194 5.9900 7.5581 7.8159 8.0777 8.2139 9.2587 9.6388 9.8207 10.1411 12.1746 12.7348 13.5064 14.8074 20.4946 21.5057 21.8045 22.1678 23.0805 23.2695 23.5182 23.9748 24.4754 24.7196 25.3614 25.8358 25.9819 26.0651 26.2490 26.4025 27.3622 27.6936 28.4398 28.6493 29.4024 29.9955 30.2492 30.6502 30.9925 31.4184 31.5457 31.9485 32.0177 32.1831 32.4836 32.5651 32.9169 33.6436 33.7563 34.5649 34.8324 35.1773 35.5577 35.9110 36.7613 37.1119 37.2712 38.3263 38.7056 39.8482 40.7879 42.5909 44.7553 45.6913 46.0217 46.3055 46.3619 46.5179 46.6625 47.2074 47.3640 47.4137 47.6098 47.6277 47.6980 48.0400 48.3424 48.6073 48.6916 48.8230 48.9142 49.1556 49.4359 49.9204 50.2623 51.5005 51.6553 52.1094 52.8205 53.3383 55.9630 61.9489 64.6153 64.7259 64.9297 65.5833 66.7059 66.9462 68.3699 70.0515 71.8860 71.9309 72.2029 72.7052 73.3823 76.3151 77.3884 78.4615 80.1104 82.7642 86.9531 88.7341 88.8877 270.3966 687.5367 688.0468 691.1504 694.0436 697.0542 697.4486 890.0038 890.5110 898.2975 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 0.716007 -0.400860 -0.419884 -0.397994 -0.771990 0.521513 0.544589 0.488368 0.491557 0.485649 -0.857346 0.516461 -0.882030 0.520119 0.520803 0.519567 -0.853334 0.491528 -0.855433 0.491945 -0.855188 0.490959 0.494994 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 9.4009 9.4199 9.3980 8.7720 0.4785 0.4554 0.5116 0.5084 0.5144 8.8573 0.4835 8.8820 0.4799 0.4792 0.4804 8.8533 0.5085 8.8554 0.5081 8.8552 0.5090 0.5050 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 -0.4009 -0.4199 -0.3980 -0.7720 0.5215 0.5446 0.4884 0.4916 0.4856 -0.8573 0.5165 -0.8820 0.5201 0.5208 0.5196 -0.8533 0.4915 -0.8554 0.4919 -0.8552 0.4910 0.4950 3.6338 1.0039 0.9877 0.9996 1.8751 0.7519 0.7166 0.7537 0.7436 0.7581 1.7503 0.7231 1.7191 0.7544 0.7504 0.7531 1.7346 0.7435 1.7315 0.7437 1.7320 0.7444 0.7370 3.6338 1.0039 0.9877 0.9996 1.8751 0.7519 0.7166 0.7537 0.7436 0.7581 1.7503 0.7231 1.7191 0.7544 0.7504 0.7531 1.7346 0.7435 1.7315 0.7437 1.7320 0.7444 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 0.9473 0.8193 0.9476 0.8589 0.1300 0.2489 0.7271 0.6154 0.4622 0.7349 0.7440 0.7352 0.7207 0.5181 0.5218 0.5232 0.2313 0.2313 0.2310 0.7439 0.7439 0.7448 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 -0.007320916 -782.100554374357 -1.32855 2.08836 0.75981 2.97599 -1.13522 1.84077 5.12308 -3.90436 1.21872 2.33474 5.93444 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:.3264,-.2343,-.6529;-.4181,-1.2292,-.0174;-.5749,.7728,-1.1133;1.226,.3314,.2433;1.0802,-.7486,-1.7953;-1.9287,1.3804,-.3438;2.3042,-1.3631,-1.6074;2.9682,-1.1732,1.383;-1.8666,4.144,1.3476;-2.6751,-1.1236,1.0914;3.2585,-1.8204,-1.4417;3.9296,-1.2743,-1.8789;-2.7815,1.5971,.1024;-2.6347,2.3831,.7628;3.452,-1.7933,-.4204;-3.0557,.7472,.6315;-2.4845,3.5015,1.7166;-3.3257,3.972,1.7663;3.6519,-1.7608,1.0373;4.4815,-1.3026,1.2186;-3.3814,-.5113,1.3336;-3.2633,-.3667,2.2804;.5431,-1.2691,-2.4046; 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 646.0638770942 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.040e-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:.3264,-.2343,-.6529;-.4181,-1.2292,-.0174;-.5749,.7728,-1.1133;1.226,.3314,.2433;1.0802,-.7486,-1.7953;-1.9287,1.3804,-.3438;2.3042,-1.3631,-1.6074;2.9682,-1.1732,1.383;-1.8666,4.144,1.3476;-2.6751,-1.1236,1.0914;3.2585,-1.8204,-1.4417;3.9296,-1.2743,-1.8789;-2.7815,1.5971,.1024;-2.6347,2.3831,.7628;3.452,-1.7933,-.4204;-3.0557,.7472,.6315;-2.4845,3.5015,1.7166;-3.3257,3.972,1.7663;3.6519,-1.7608,1.0373;4.4815,-1.3026,1.2186;-3.3814,-.5113,1.3336;-3.2633,-.3667,2.2804;.5431,-1.2691,-2.4046; 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 1646 GEPOL Volume 1056.6064 GEPOL Surface-area 798.3159 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16246012 646.06387709 -1428.22633721 -2358.29706258 930.07072537 -0.14760067 -1559.40040164 777.23794153 2.00633592 46.000009772987 46.000009772987 92.000019545974 -49.263220023024 -4.186850942814 -53.450070965838 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 -681.9776 -681.6365 -681.6148 -532.0629 -532.0208 -531.2214 -531.2024 -531.2007 -530.6584 -192.1910 -35.7294 -34.5080 -34.3362 -32.4540 -32.4446 -31.1749 -31.1073 -30.9790 -30.3891 -18.0581 -17.6830 -17.6375 -17.5477 -17.2716 -16.6973 -16.6845 -16.6778 -16.1080 -15.3637 -15.1689 -13.9490 -13.6987 -13.1801 -13.0634 -12.9849 -12.9153 -12.7737 -12.5526 -12.2672 -12.0452 -11.6335 -11.3765 -11.1380 -11.0005 -10.9102 -10.5327 3.0378 3.2315 3.8366 4.2791 4.7630 5.4911 5.7320 5.8209 5.9929 7.5557 7.8182 8.0724 8.2209 9.2655 9.6421 9.8196 10.1491 12.1733 12.7317 13.5003 14.8032 20.5006 21.4996 21.7972 22.1791 23.0800 23.2681 23.5171 23.9742 24.4718 24.7184 25.3648 25.8431 25.9840 26.0678 26.2535 26.4051 27.3588 27.6926 28.4385 28.6451 29.4073 29.9972 30.2519 30.6556 30.9912 31.4169 31.5493 31.9498 32.0199 32.1849 32.4889 32.5659 32.9181 33.6482 33.7531 34.5654 34.8391 35.1747 35.5461 35.9125 36.7553 37.1079 37.2747 38.2966 38.6816 39.8439 40.8026 42.5917 44.7490 45.6978 46.0253 46.3066 46.3621 46.5199 46.6617 47.2046 47.3631 47.4163 47.6081 47.6257 47.6955 48.0368 48.3421 48.6049 48.6883 48.8132 48.9173 49.1586 49.4417 49.9279 50.2660 51.5012 51.6517 52.1147 52.8189 53.3305 55.9633 61.9493 64.6245 64.7459 64.9361 65.5834 66.6932 66.9305 68.3834 70.0564 71.8945 71.9445 72.2232 72.7091 73.3955 76.3229 77.3857 78.4815 80.1498 82.7589 86.9467 88.7300 88.8898 270.3918 687.5351 688.0470 691.1524 694.0536 697.0606 697.4625 890.0001 890.5081 898.2905 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 0.716265 -0.401126 -0.419930 -0.398086 -0.772167 0.521564 0.544661 0.488388 0.491544 0.485688 -0.857315 0.516490 -0.882210 0.520222 0.520823 0.519630 -0.853351 0.491629 -0.855372 0.491856 -0.855213 0.490985 0.495024 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2837 9.4011 9.4199 9.3981 8.7722 0.4784 0.4553 0.5116 0.5085 0.5143 8.8573 0.4835 8.8822 0.4798 0.4792 0.4804 8.8534 0.5084 8.8554 0.5081 8.8552 0.5090 0.5050 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7163 -0.4011 -0.4199 -0.3981 -0.7722 0.5216 0.5447 0.4884 0.4915 0.4857 -0.8573 0.5165 -0.8822 0.5202 0.5208 0.5196 -0.8534 0.4916 -0.8554 0.4919 -0.8552 0.4910 0.4950 3.6335 1.0036 0.9877 0.9995 1.8749 0.7519 0.7166 0.7536 0.7436 0.7580 1.7501 0.7231 1.7190 0.7541 0.7504 0.7531 1.7346 0.7434 1.7314 0.7437 1.7320 0.7444 0.7369 3.6335 1.0036 0.9877 0.9995 1.8749 0.7519 0.7166 0.7536 0.7436 0.7580 1.7501 0.7231 1.7190 0.7541 0.7504 0.7531 1.7346 0.7434 1.7314 0.7437 1.7320 0.7444 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 0.9471 0.8193 0.9477 0.8588 0.1300 0.2488 0.7271 0.6153 0.4622 0.7351 0.7440 0.7352 0.7207 0.5181 0.5216 0.5232 0.2313 0.2312 0.2310 0.7438 0.7440 0.7448 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 -0.007319155 -782.100586526561 -1.29779 2.06743 0.76964 2.96585 -1.12832 1.83753 5.15793 -3.93318 1.22476 2.33857 5.94417 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:.3218,-.2314,-.6616;-.4256,-1.2277,-.0306;-.5775,.775,-1.127;1.2155,.3341,.2409;1.0827,-.7449,-1.7997;-1.9305,1.3763,-.3487;2.3047,-1.3602,-1.6059;2.9674,-1.1708,1.3881;-1.8614,4.1397,1.3468;-2.6764,-1.1265,1.1033;3.2581,-1.818,-1.439;3.9306,-1.2707,-1.8722;-2.781,1.5916,.1025;-2.634,2.3833,.7571;3.449,-1.7981,-.4174;-3.0485,.7443,.6393;-2.4789,3.4965,1.7136;-3.3193,3.9681,1.7668;3.6487,-1.7604,1.0414;4.4793,-1.3059,1.2241;-3.3798,-.5104,1.3433;-3.2628,-.3649,2.2901;.549,-1.2601,-2.4159; 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 646.0630832250 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.033e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3218,-.2314,-.6616;-.4256,-1.2277,-.0306;-.5775,.775,-1.127;1.2155,.3341,.2409;1.0827,-.7449,-1.7997;-1.9305,1.3763,-.3487;2.3047,-1.3602,-1.6059;2.9674,-1.1708,1.3881;-1.8614,4.1397,1.3468;-2.6764,-1.1265,1.1033;3.2581,-1.818,-1.439;3.9306,-1.2707,-1.8722;-2.781,1.5916,.1025;-2.634,2.3833,.7571;3.449,-1.7981,-.4174;-3.0485,.7443,.6393;-2.4789,3.4965,1.7136;-3.3193,3.9681,1.7668;3.6487,-1.7604,1.0414;4.4793,-1.3059,1.2241;-3.3798,-.5104,1.3433;-3.2628,-.3649,2.2901;.549,-1.2601,-2.4159; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1647 GEPOL Volume 1056.2174 GEPOL Surface-area 798.3183 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16240386 646.06308323 -1428.22548709 -2358.31122633 930.08573925 -0.14758604 -1559.40260992 777.24020606 2.00633292 46.000010037170 46.000010037170 92.000020074341 -49.263670272895 -4.186878425645 -53.450548698540 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 -681.9789 -681.6328 -681.6079 -532.0639 -532.0141 -531.2169 -531.2034 -531.2024 -530.6563 -192.1904 -35.7253 -34.5064 -34.3284 -32.4550 -32.4410 -31.1804 -31.1087 -30.9822 -30.3899 -18.0548 -17.6818 -17.6420 -17.5548 -17.2750 -16.6967 -16.6880 -16.6808 -16.1062 -15.3602 -15.1654 -13.9509 -13.7000 -13.1788 -13.0641 -12.9822 -12.9124 -12.7691 -12.5465 -12.2645 -12.0426 -11.6293 -11.3752 -11.1405 -10.9967 -10.9148 -10.5323 3.0395 3.2326 3.8389 4.2809 4.7646 5.4891 5.7354 5.8225 5.9948 7.5495 7.8196 8.0640 8.2318 9.2629 9.6474 9.8300 10.1634 12.1750 12.7292 13.4926 14.7999 20.5068 21.5052 21.8007 22.1620 23.0718 23.2613 23.5063 23.9905 24.4709 24.7142 25.3693 25.8535 25.9858 26.0708 26.2556 26.3976 27.3622 27.6995 28.4426 28.6422 29.4171 29.9916 30.2576 30.6583 30.9883 31.4223 31.5598 31.9455 32.0210 32.1946 32.4928 32.5673 32.9222 33.6508 33.7501 34.5643 34.8511 35.1694 35.5179 35.9135 36.7415 37.0972 37.2793 38.2615 38.6437 39.8359 40.8240 42.5873 44.7525 45.6992 46.0253 46.3106 46.3611 46.5284 46.6633 47.2020 47.3536 47.4130 47.6107 47.6235 47.6912 48.0420 48.3494 48.6050 48.6995 48.7996 48.9136 49.1549 49.4446 49.9364 50.2813 51.5037 51.6434 52.1145 52.8212 53.3290 55.9687 61.9499 64.6406 64.7538 64.9585 65.5963 66.6817 66.9016 68.3638 70.0713 71.8979 71.9521 72.2390 72.7262 73.4062 76.3481 77.3759 78.5121 80.1863 82.7501 86.9526 88.7234 88.8876 270.3869 687.5369 688.0469 691.1698 694.0338 697.0834 697.4635 889.9935 890.5042 898.2889 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 0.716477 -0.401541 -0.420014 -0.398239 -0.772280 0.521705 0.544916 0.488329 0.491591 0.485824 -0.857379 0.516567 -0.882632 0.520222 0.520950 0.519661 -0.853191 0.491723 -0.855369 0.491745 -0.855152 0.491042 0.495045 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2835 9.4015 9.4200 9.3982 8.7723 0.4783 0.4551 0.5117 0.5084 0.5142 8.8574 0.4834 8.8826 0.4798 0.4790 0.4803 8.8532 0.5083 8.8554 0.5083 8.8552 0.5090 0.5050 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7165 -0.4015 -0.4200 -0.3982 -0.7723 0.5217 0.5449 0.4883 0.4916 0.4858 -0.8574 0.5166 -0.8826 0.5202 0.5210 0.5197 -0.8532 0.4917 -0.8554 0.4917 -0.8552 0.4910 0.4950 3.6334 1.0030 0.9878 0.9993 1.8747 0.7518 0.7163 0.7535 0.7436 0.7577 1.7501 0.7231 1.7181 0.7541 0.7504 0.7529 1.7350 0.7433 1.7314 0.7438 1.7320 0.7443 0.7369 3.6334 1.0030 0.9878 0.9993 1.8747 0.7518 0.7163 0.7535 0.7436 0.7577 1.7501 0.7231 1.7181 0.7541 0.7504 0.7529 1.7350 0.7433 1.7314 0.7438 1.7320 0.7443 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 0.9469 0.8191 0.9480 0.8588 0.1301 0.2488 0.7270 0.6151 0.4619 0.7354 0.7439 0.7353 0.7206 0.5186 0.5211 0.5229 0.2317 0.2308 0.2311 0.7438 0.7440 0.7448 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 -0.007315797 -782.100613135626 -1.24220 2.03101 0.78881 2.94719 -1.11047 1.83672 5.24247 -3.99046 1.25201 2.35866 5.99524 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:.3201,-.2301,-.666;-.4265,-1.2282,-.0367;-.5799,.7751,-1.1325;1.2118,.3361,.2379;1.0835,-.7421,-1.8029;-1.9312,1.3735,-.3487;2.3054,-1.3573,-1.6068;2.9651,-1.1717,1.3914;-1.858,4.1375,1.3447;-2.675,-1.1266,1.1092;3.2578,-1.8167,-1.4372;3.9319,-1.271,-1.8699;-2.7808,1.59,.1033;-2.6312,2.3797,.7598;3.4473,-1.7966,-.4154;-3.0516,.7424,.6381;-2.4759,3.4948,1.7129;-3.3163,3.9665,1.7651;3.6464,-1.761,1.044;4.4775,-1.307,1.2279;-3.3786,-.5103,1.3482;-3.2611,-.3622,2.2946;.551,-1.256,-2.4216; 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 646.0484611037 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.035e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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:.3201,-.2301,-.666;-.4265,-1.2282,-.0367;-.5799,.7751,-1.1325;1.2118,.3361,.2379;1.0835,-.7421,-1.8029;-1.9312,1.3735,-.3487;2.3054,-1.3573,-1.6068;2.9651,-1.1717,1.3914;-1.858,4.1375,1.3447;-2.675,-1.1266,1.1092;3.2578,-1.8167,-1.4372;3.9319,-1.271,-1.8699;-2.7808,1.59,.1033;-2.6312,2.3797,.7598;3.4473,-1.7966,-.4154;-3.0516,.7424,.6381;-2.4759,3.4948,1.7129;-3.3163,3.9665,1.7651;3.6464,-1.761,1.044;4.4775,-1.307,1.2279;-3.3786,-.5103,1.3482;-3.2611,-.3622,2.2946;.551,-1.256,-2.4216; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1647 GEPOL Volume 1056.2358 GEPOL Surface-area 798.6041 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16233176 646.04846110 -1428.21079286 -2358.28716455 930.07637168 -0.14759915 -1559.39915735 777.23682559 2.00633720 46.000011090924 46.000011090924 92.000022181848 -49.263470553007 -4.186851872391 -53.450322425398 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 -681.9809 -681.6312 -681.6065 -532.0613 -532.0141 -531.2078 -531.2031 -531.2020 -530.6523 -192.1892 -35.7250 -34.5071 -34.3272 -32.4524 -32.4394 -31.1785 -31.1006 -30.9802 -30.3866 -18.0533 -17.6802 -17.6400 -17.5544 -17.2754 -16.6902 -16.6866 -16.6795 -16.1049 -15.3598 -15.1646 -13.9500 -13.6982 -13.1756 -13.0629 -12.9819 -12.9109 -12.7663 -12.5470 -12.2649 -12.0418 -11.6285 -11.3739 -11.1386 -10.9930 -10.9123 -10.5294 3.0382 3.2311 3.8386 4.2793 4.7642 5.4895 5.7335 5.8217 5.9927 7.5482 7.8199 8.0610 8.2302 9.2654 9.6551 9.8308 10.1625 12.1799 12.7308 13.4917 14.8030 20.5103 21.5120 21.7929 22.1712 23.0732 23.2643 23.5085 23.9827 24.4668 24.7146 25.3698 25.8495 25.9816 26.0713 26.2509 26.3972 27.3583 27.6979 28.4423 28.6440 29.4172 29.9884 30.2556 30.6628 30.9906 31.4245 31.5604 31.9461 32.0253 32.1966 32.4961 32.5699 32.9195 33.6482 33.7512 34.5627 34.8557 35.1686 35.5182 35.9123 36.7394 37.0859 37.2783 38.2365 38.6276 39.8339 40.8359 42.5976 44.7622 45.6955 46.0278 46.3097 46.3630 46.5302 46.6673 47.2060 47.3578 47.4175 47.6148 47.6265 47.6918 48.0419 48.3499 48.6067 48.6923 48.7957 48.9097 49.1538 49.4468 49.9405 50.2938 51.5085 51.6394 52.1148 52.8164 53.3357 55.9730 61.9530 64.6344 64.7494 64.9474 65.6107 66.6861 66.8940 68.3720 70.0797 71.8944 71.9514 72.2290 72.7266 73.4010 76.3394 77.3924 78.5216 80.1733 82.7519 86.9678 88.7239 88.8847 270.3884 687.5400 688.0459 691.1652 694.0387 697.0792 697.4613 889.9928 890.5055 898.2957 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 0.716327 -0.401592 -0.420022 -0.398244 -0.772218 0.521769 0.544968 0.488287 0.491679 0.485898 -0.857371 0.516553 -0.882796 0.520211 0.520953 0.519636 -0.853129 0.491721 -0.855318 0.491751 -0.855149 0.491046 0.495042 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2837 9.4016 9.4200 9.3982 8.7722 0.4782 0.4550 0.5117 0.5083 0.5141 8.8574 0.4834 8.8828 0.4798 0.4790 0.4804 8.8531 0.5083 8.8553 0.5082 8.8551 0.5090 0.5050 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7163 -0.4016 -0.4200 -0.3982 -0.7722 0.5218 0.5450 0.4883 0.4917 0.4859 -0.8574 0.5166 -0.8828 0.5202 0.5210 0.5196 -0.8531 0.4917 -0.8553 0.4918 -0.8551 0.4910 0.4950 3.6337 1.0029 0.9878 0.9993 1.8748 0.7517 0.7163 0.7535 0.7435 0.7576 1.7501 0.7231 1.7179 0.7540 0.7504 0.7530 1.7351 0.7433 1.7314 0.7438 1.7320 0.7443 0.7370 3.6337 1.0029 0.9878 0.9993 1.8748 0.7517 0.7163 0.7535 0.7435 0.7576 1.7501 0.7231 1.7179 0.7540 0.7504 0.7530 1.7351 0.7433 1.7314 0.7438 1.7320 0.7443 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 0.9469 0.8190 0.9481 0.8588 0.1302 0.2488 0.7270 0.6149 0.4618 0.7356 0.7439 0.7354 0.7206 0.5186 0.5209 0.5229 0.2319 0.2307 0.2311 0.7437 0.7440 0.7447 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 -0.007314462 -782.100565461570 -1.22311 2.01808 0.79497 2.93883 -1.10495 1.83388 5.28184 -4.02032 1.26152 2.36359 6.00776 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:.3174,-.2277,-.6747;-.4278,-1.2281,-.048;-.5837,.7763,-1.1417;1.2063,.3395,.231;1.0846,-.7368,-1.81;-1.9353,1.3693,-.3532;2.3049,-1.3544,-1.6078;2.9593,-1.1748,1.3984;-1.8507,4.1341,1.34;-2.6739,-1.129,1.1196;3.2573,-1.8132,-1.4324;3.9323,-1.2705,-1.8675;-2.7819,1.5853,.1043;-2.6284,2.3773,.7575;3.4452,-1.7849,-.4107;-3.0481,.7395,.6446;-2.469,3.4908,1.7091;-3.3089,3.9627,1.7648;3.6403,-1.7641,1.0502;4.473,-1.312,1.2368;-3.3763,-.5107,1.3578;-3.259,-.3617,2.3041;.554,-1.2482,-2.433; 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 646.0642407627 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.039e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3174,-.2277,-.6747;-.4278,-1.2281,-.048;-.5837,.7763,-1.1417;1.2063,.3395,.231;1.0846,-.7368,-1.81;-1.9353,1.3693,-.3532;2.3049,-1.3544,-1.6078;2.9593,-1.1748,1.3984;-1.8507,4.1341,1.34;-2.6739,-1.129,1.1196;3.2573,-1.8132,-1.4324;3.9323,-1.2705,-1.8675;-2.7819,1.5853,.1043;-2.6284,2.3773,.7575;3.4452,-1.7849,-.4107;-3.0481,.7395,.6446;-2.469,3.4908,1.7091;-3.3089,3.9627,1.7648;3.6403,-1.7641,1.0502;4.473,-1.312,1.2368;-3.3763,-.5107,1.3578;-3.259,-.3617,2.3041;.554,-1.2482,-2.433; 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 1648 GEPOL Volume 1056.3071 GEPOL Surface-area 799.0786 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16236292 646.06424076 -1428.22660368 -2358.33350369 930.10690001 -0.14776813 -1559.39438876 777.23202585 2.00634346 46.000010928210 46.000010928210 92.000021856420 -49.262721516062 -4.186813340214 -53.449534856277 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 -681.9792 -681.6275 -681.6034 -532.0650 -532.0088 -531.2154 -531.2070 -531.2023 -530.6550 -192.1836 -35.7241 -34.5056 -34.3255 -32.4505 -32.4363 -31.1765 -31.0955 -30.9774 -30.3846 -18.0491 -17.6756 -17.6358 -17.5526 -17.2765 -16.6872 -16.6860 -16.6781 -16.1036 -15.3589 -15.1633 -13.9488 -13.6944 -13.1694 -13.0596 -12.9797 -12.9110 -12.7652 -12.5426 -12.2631 -12.0393 -11.6259 -11.3729 -11.1394 -10.9984 -10.9134 -10.5290 3.0360 3.2286 3.8352 4.2726 4.7627 5.4889 5.7261 5.8193 5.9863 7.5460 7.8165 8.0518 8.2367 9.2719 9.6581 9.8367 10.1553 12.1860 12.7335 13.4891 14.8126 20.5152 21.5168 21.7932 22.2031 23.0740 23.2612 23.5054 23.9958 24.4595 24.7149 25.3758 25.8347 25.9741 26.0717 26.2376 26.4001 27.3545 27.6809 28.4400 28.6386 29.4204 29.9850 30.2515 30.6713 30.9863 31.4180 31.5594 31.9418 32.0267 32.1900 32.4975 32.5695 32.9163 33.6457 33.7560 34.5722 34.8586 35.1593 35.5097 35.9077 36.7305 37.0589 37.2824 38.1817 38.5965 39.8265 40.8487 42.5997 44.7734 45.7004 46.0358 46.3111 46.3614 46.5349 46.6716 47.2106 47.3596 47.4196 47.6155 47.6256 47.6907 48.0355 48.3589 48.6128 48.7007 48.7921 48.9154 49.1632 49.4539 49.9435 50.3027 51.5086 51.6336 52.1151 52.8201 53.3428 55.9814 61.9656 64.6320 64.7396 64.9444 65.6334 66.6975 66.8869 68.3995 70.0890 71.8789 71.9432 72.1998 72.7370 73.3967 76.2904 77.4091 78.5350 80.1143 82.7605 86.9810 88.7357 88.8878 270.3993 687.5372 688.0258 691.1711 694.0579 697.0940 697.4721 889.9994 890.5126 898.3086 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 0.715646 -0.401511 -0.420110 -0.398062 -0.772058 0.521806 0.544984 0.488284 0.491900 0.486036 -0.857370 0.516531 -0.883054 0.520184 0.520809 0.519689 -0.853158 0.491788 -0.855149 0.491820 -0.855109 0.491071 0.495031 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 4.2844 9.4015 9.4201 9.3981 8.7721 0.4782 0.4550 0.5117 0.5081 0.5140 8.8574 0.4835 8.8831 0.4798 0.4792 0.4803 8.8532 0.5082 8.8551 0.5082 8.8551 0.5089 0.5050 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 0.7156 -0.4015 -0.4201 -0.3981 -0.7721 0.5218 0.5450 0.4883 0.4919 0.4860 -0.8574 0.5165 -0.8831 0.5202 0.5208 0.5197 -0.8532 0.4918 -0.8551 0.4918 -0.8551 0.4911 0.4950 3.6347 1.0029 0.9878 0.9994 1.8751 0.7518 0.7162 0.7533 0.7434 0.7573 1.7499 0.7231 1.7175 0.7539 0.7505 0.7528 1.7350 0.7433 1.7316 0.7438 1.7320 0.7443 0.7370 3.6347 1.0029 0.9878 0.9994 1.8751 0.7518 0.7162 0.7533 0.7434 0.7573 1.7499 0.7231 1.7175 0.7539 0.7505 0.7528 1.7350 0.7433 1.7316 0.7438 1.7320 0.7443 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 0.9474 0.8188 0.9488 0.8589 0.1304 0.2491 0.7270 0.6148 0.4616 0.7359 0.7437 0.7355 0.7206 0.5185 0.5206 0.5228 0.2321 0.2308 0.2310 0.7436 0.7440 0.7447 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 -0.007311453 -782.100640124048 -1.19204 1.99773 0.80569 2.92661 -1.08998 1.83663 5.35827 -4.07559 1.28268 2.38068 6.05120 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:.3146,-.2259,-.6818;-.4301,-1.2287,-.0585;-.5877,.7764,-1.15;1.199,.3426,.2274;1.0868,-.7315,-1.8153;-1.9391,1.3652,-.357;2.3047,-1.3513,-1.6074;2.9543,-1.1746,1.4028;-1.8445,4.1311,1.3348;-2.6722,-1.1314,1.1293;3.257,-1.81,-1.4302;3.9335,-1.2647,-1.86;-2.7829,1.5816,.1057;-2.6242,2.3724,.7595;3.4416,-1.788,-.4077;-3.0481,.7359,.6466;-2.4621,3.4885,1.7062;-3.3019,3.9604,1.7635;3.6345,-1.7646,1.0542;4.4679,-1.3143,1.2417;-3.3734,-.5112,1.3664;-3.2547,-.3592,2.3121;.559,-1.2402,-2.4429; 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 646.0951060266 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.036e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 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:.3146,-.2259,-.6818;-.4301,-1.2287,-.0585;-.5877,.7764,-1.15;1.199,.3426,.2274;1.0868,-.7315,-1.8153;-1.9391,1.3652,-.357;2.3047,-1.3513,-1.6074;2.9543,-1.1746,1.4028;-1.8445,4.1311,1.3348;-2.6722,-1.1314,1.1293;3.257,-1.81,-1.4302;3.9335,-1.2647,-1.86;-2.7829,1.5816,.1057;-2.6242,2.3724,.7595;3.4416,-1.788,-.4077;-3.0481,.7359,.6466;-2.4621,3.4885,1.7062;-3.3019,3.9604,1.7635;3.6345,-1.7646,1.0542;4.4679,-1.3143,1.2417;-3.3734,-.5112,1.3664;-3.2547,-.3592,2.3121;.559,-1.2402,-2.4429; 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 1645 GEPOL Volume 1056.1465 GEPOL Surface-area 799.2492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16234569 646.09510603 -1428.25745171 -2358.40206851 930.14461679 -0.14773312 -1559.39608104 777.23373535 2.00634122 46.000012664133 46.000012664133 92.000025328266 -49.262800985720 -4.186801672942 -53.449602658662 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 -681.9773 -681.6246 -681.6002 -532.0674 -532.0072 -531.2182 -531.2117 -531.2035 -530.6568 -192.1812 -35.7225 -34.5031 -34.3231 -32.4496 -32.4343 -31.1784 -31.0964 -30.9784 -30.3855 -18.0463 -17.6738 -17.6350 -17.5552 -17.2784 -16.6910 -16.6880 -16.6797 -16.1033 -15.3569 -15.1620 -13.9502 -13.6963 -13.1696 -13.0597 -12.9781 -12.9095 -12.7629 -12.5424 -12.2601 -12.0373 -11.6231 -11.3728 -11.1405 -10.9967 -10.9132 -10.5308 3.0343 3.2268 3.8349 4.2716 4.7631 5.4888 5.7252 5.8188 5.9856 7.5409 7.8166 8.0448 8.2431 9.2664 9.6638 9.8363 10.1625 12.1874 12.7328 13.4850 14.8168 20.5213 21.5263 21.7852 22.1889 23.0736 23.2630 23.5061 23.9948 24.4520 24.7133 25.3789 25.8340 25.9700 26.0735 26.2353 26.3986 27.3491 27.6772 28.4462 28.6340 29.4236 29.9807 30.2567 30.6739 30.9866 31.4219 31.5629 31.9387 32.0267 32.1940 32.5008 32.5692 32.9156 33.6450 33.7563 34.5773 34.8703 35.1559 35.4961 35.9066 36.7272 37.0428 37.2893 38.1545 38.5709 39.8276 40.8497 42.6075 44.7733 45.7108 46.0386 46.3114 46.3635 46.5452 46.6735 47.2098 47.3614 47.4235 47.6162 47.6258 47.6880 48.0404 48.3557 48.6108 48.6956 48.7820 48.9150 49.1567 49.4515 49.9476 50.3118 51.5107 51.6254 52.1116 52.8180 53.3450 55.9861 61.9710 64.6319 64.7353 64.9410 65.6417 66.6983 66.8756 68.3791 70.0957 71.8790 71.9474 72.2020 72.7397 73.3995 76.3003 77.4200 78.5473 80.1059 82.7606 86.9796 88.7434 88.8940 270.3992 687.5338 688.0190 691.1671 694.0423 697.0933 697.4655 890.0048 890.5148 898.3138 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 0.715500 -0.401505 -0.420247 -0.398003 -0.772110 0.521847 0.545114 0.488368 0.491969 0.486142 -0.857495 0.516582 -0.883181 0.520244 0.520850 0.519709 -0.853244 0.491920 -0.855259 0.491803 -0.855161 0.491112 0.495047 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 4.2845 9.4015 9.4202 9.3980 8.7721 0.4782 0.4549 0.5116 0.5080 0.5139 8.8575 0.4834 8.8832 0.4798 0.4792 0.4803 8.8532 0.5081 8.8553 0.5082 8.8552 0.5089 0.5050 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 0.7155 -0.4015 -0.4202 -0.3980 -0.7721 0.5218 0.5451 0.4884 0.4920 0.4861 -0.8575 0.5166 -0.8832 0.5202 0.5208 0.5197 -0.8532 0.4919 -0.8553 0.4918 -0.8552 0.4911 0.4950 3.6351 1.0029 0.9876 0.9994 1.8752 0.7518 0.7161 0.7531 0.7433 0.7571 1.7498 0.7230 1.7174 0.7537 0.7505 0.7528 1.7349 0.7431 1.7315 0.7438 1.7320 0.7443 0.7370 3.6351 1.0029 0.9876 0.9994 1.8752 0.7518 0.7161 0.7531 0.7433 0.7571 1.7498 0.7230 1.7174 0.7537 0.7505 0.7528 1.7349 0.7431 1.7315 0.7438 1.7320 0.7443 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 0.9477 0.8185 0.9492 0.8587 0.1305 0.2493 0.7270 0.6147 0.4612 0.7360 0.7436 0.7356 0.7206 0.5188 0.5203 0.5229 0.2321 0.2306 0.2309 0.7435 0.7440 0.7447 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 -0.007310222 -782.100669179927 -1.15661 1.97282 0.81622 2.91270 -1.08269 1.83000 5.42261 -4.12129 1.30132 2.38926 6.07301 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:.3115,-.225,-.6874;-.4301,-1.2318,-.067;-.5946,.7734,-1.1576;1.1906,.347,.2245;1.0891,-.7255,-1.8199;-1.9426,1.3599,-.3582;2.307,-1.3425,-1.6107;2.9474,-1.1761,1.4087;-1.8364,4.1257,1.3308;-2.6678,-1.1325,1.1379;3.2556,-1.8063,-1.4282;3.9373,-1.2648,-1.8547;-2.7849,1.5776,.1064;-2.6234,2.3703,.7575;3.4357,-1.7867,-.4051;-3.0486,.7331,.6499;-2.4544,3.4856,1.7038;-3.2929,3.9598,1.7621;3.6273,-1.7643,1.0571;4.4602,-1.3159,1.2476;-3.3694,-.5128,1.374;-3.2492,-.3568,2.3188;.5651,-1.2331,-2.4511; 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 646.1975458029 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.034e-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 0.031 sec Total time needed 0.038 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:.3115,-.225,-.6874;-.4301,-1.2318,-.067;-.5946,.7734,-1.1576;1.1906,.347,.2245;1.0891,-.7255,-1.8199;-1.9426,1.3599,-.3582;2.307,-1.3425,-1.6107;2.9474,-1.1761,1.4087;-1.8364,4.1257,1.3308;-2.6678,-1.1325,1.1379;3.2556,-1.8063,-1.4282;3.9373,-1.2648,-1.8547;-2.7849,1.5776,.1064;-2.6234,2.3703,.7575;3.4357,-1.7867,-.4051;-3.0486,.7331,.6499;-2.4544,3.4856,1.7038;-3.2929,3.9598,1.7621;3.6273,-1.7643,1.0571;4.4602,-1.3159,1.2476;-3.3694,-.5128,1.374;-3.2492,-.3568,2.3188;.5651,-1.2331,-2.4511; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1641 GEPOL Volume 1055.9553 GEPOL Surface-area 799.3161 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16229037 646.19754580 -1428.35983618 -2358.60695843 930.24712226 -0.14779354 -1559.39974006 777.23744968 2.00633634 46.000013836614 46.000013836614 92.000027673229 -49.263438200861 -4.186846010038 -53.450284210898 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 -681.9776 -681.6244 -681.6008 -532.0634 -532.0080 -531.2141 -531.2109 -531.2017 -530.6569 -192.1825 -35.7217 -34.5028 -34.3228 -32.4490 -32.4347 -31.1820 -31.1002 -30.9813 -30.3876 -18.0461 -17.6752 -17.6350 -17.5588 -17.2795 -16.6959 -16.6914 -16.6817 -16.1036 -15.3553 -15.1618 -13.9514 -13.6976 -13.1695 -13.0603 -12.9774 -12.9081 -12.7608 -12.5430 -12.2600 -12.0374 -11.6228 -11.3744 -11.1411 -10.9964 -10.9144 -10.5303 3.0347 3.2277 3.8370 4.2734 4.7641 5.4907 5.7288 5.8210 5.9899 7.5380 7.8191 8.0428 8.2441 9.2752 9.6721 9.8377 10.1640 12.1867 12.7313 13.4789 14.8154 20.5199 21.5355 21.7869 22.2006 23.0750 23.2625 23.5017 23.9870 24.4515 24.7137 25.3787 25.8408 25.9704 26.0741 26.2401 26.3964 27.3549 27.6844 28.4427 28.6364 29.4273 29.9779 30.2544 30.6779 30.9958 31.4251 31.5659 31.9331 32.0311 32.1947 32.5044 32.5709 32.9121 33.6377 33.7573 34.5711 34.8770 35.1489 35.5070 35.9092 36.7187 37.0177 37.2898 38.1166 38.5608 39.8156 40.8688 42.6185 44.7728 45.7098 46.0432 46.3085 46.3653 46.5450 46.6772 47.2084 47.3569 47.4232 47.6155 47.6237 47.6842 48.0424 48.3582 48.6053 48.6952 48.7752 48.9103 49.1542 49.4579 49.9472 50.3311 51.5105 51.6201 52.1122 52.8176 53.3577 55.9921 61.9615 64.6379 64.7521 64.9490 65.6480 66.7001 66.8607 68.3955 70.0958 71.8928 71.9543 72.2268 72.7464 73.3976 76.3186 77.4260 78.5510 80.1547 82.7528 86.9852 88.7390 88.8930 270.3919 687.5401 688.0197 691.1664 694.0463 697.0973 697.4710 890.0032 890.5139 898.3164 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 0.715760 -0.401456 -0.420468 -0.397967 -0.772320 0.521938 0.545134 0.488436 0.491918 0.486163 -0.857594 0.516551 -0.883355 0.520238 0.520990 0.519711 -0.853155 0.491989 -0.855245 0.491703 -0.855129 0.491104 0.495056 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 4.2842 9.4015 9.4205 9.3980 8.7723 0.4781 0.4549 0.5116 0.5081 0.5138 8.8576 0.4834 8.8834 0.4798 0.4790 0.4803 8.8532 0.5080 8.8552 0.5083 8.8551 0.5089 0.5049 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 0.7158 -0.4015 -0.4205 -0.3980 -0.7723 0.5219 0.5451 0.4884 0.4919 0.4862 -0.8576 0.5166 -0.8834 0.5202 0.5210 0.5197 -0.8532 0.4920 -0.8552 0.4917 -0.8551 0.4911 0.4951 3.6348 1.0029 0.9874 0.9995 1.8748 0.7517 0.7160 0.7529 0.7433 0.7570 1.7496 0.7231 1.7172 0.7537 0.7504 0.7529 1.7351 0.7431 1.7314 0.7438 1.7320 0.7443 0.7370 3.6348 1.0029 0.9874 0.9995 1.8748 0.7517 0.7160 0.7529 0.7433 0.7570 1.7496 0.7231 1.7172 0.7537 0.7504 0.7529 1.7351 0.7431 1.7314 0.7438 1.7320 0.7443 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 0.9480 0.8179 0.9496 0.8582 0.1308 0.2495 0.7270 0.6143 0.4609 0.7362 0.7436 0.7358 0.7206 0.5190 0.5202 0.5230 0.2323 0.2303 0.2308 0.7435 0.7441 0.7447 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 -0.007310346 -782.100672868996 -1.11284 1.94690 0.83407 2.91282 -1.08183 1.83099 5.47668 -4.15785 1.31883 2.40572 6.11485 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:.3115,-.225,-.6874;-.4301,-1.2318,-.067;-.5946,.7734,-1.1576;1.1906,.347,.2245;1.0891,-.7255,-1.8199;-1.9426,1.3599,-.3582;2.307,-1.3425,-1.6107;2.9474,-1.1761,1.4087;-1.8364,4.1257,1.3308;-2.6678,-1.1325,1.1379;3.2556,-1.8063,-1.4282;3.9373,-1.2648,-1.8547;-2.7849,1.5776,.1064;-2.6234,2.3703,.7575;3.4357,-1.7867,-.4051;-3.0486,.7331,.6499;-2.4544,3.4856,1.7038;-3.2929,3.9598,1.7621;3.6273,-1.7643,1.0571;4.4602,-1.3159,1.2476;-3.3694,-.5128,1.374;-3.2492,-.3568,2.3188;.5651,-1.2331,-2.4511; 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 646.1975458029 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.034e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3115,-.225,-.6874;-.4301,-1.2318,-.067;-.5946,.7734,-1.1576;1.1906,.347,.2245;1.0891,-.7255,-1.8199;-1.9426,1.3599,-.3582;2.307,-1.3425,-1.6107;2.9474,-1.1761,1.4087;-1.8364,4.1257,1.3308;-2.6678,-1.1325,1.1379;3.2556,-1.8063,-1.4282;3.9373,-1.2648,-1.8547;-2.7849,1.5776,.1064;-2.6234,2.3703,.7575;3.4357,-1.7867,-.4051;-3.0486,.7331,.6499;-2.4544,3.4856,1.7038;-3.2929,3.9598,1.7621;3.6273,-1.7643,1.0571;4.4602,-1.3159,1.2476;-3.3694,-.5128,1.374;-3.2492,-.3568,2.3188;.5651,-1.2331,-2.4511; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1641 GEPOL Volume 1055.9553 GEPOL Surface-area 799.3161 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16228107 646.19754580 -1428.35982687 -2358.60657642 930.24674955 -0.14779391 -1559.39911671 777.23683564 2.00633712 46.000013836963 46.000013836963 92.000027673926 -49.263420722229 -4.186845572328 -53.450266294557 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 -681.9781 -681.6251 -681.6012 -532.0643 -532.0071 -531.2110 -531.2093 -531.2009 -530.6561 -192.1834 -35.7220 -34.5030 -34.3232 -32.4490 -32.4342 -31.1814 -31.0987 -30.9807 -30.3877 -18.0459 -17.6749 -17.6350 -17.5588 -17.2795 -16.6952 -16.6903 -16.6812 -16.1037 -15.3555 -15.1622 -13.9512 -13.6974 -13.1691 -13.0598 -12.9775 -12.9080 -12.7608 -12.5427 -12.2602 -12.0376 -11.6231 -11.3743 -11.1405 -10.9955 -10.9139 -10.5303 3.0349 3.2281 3.8373 4.2737 4.7642 5.4909 5.7294 5.8213 5.9903 7.5380 7.8190 8.0430 8.2441 9.2751 9.6723 9.8380 10.1641 12.1865 12.7310 13.4784 14.8151 20.5202 21.5357 21.7871 22.2007 23.0752 23.2626 23.5019 23.9871 24.4517 24.7140 25.3788 25.8413 25.9707 26.0744 26.2405 26.3967 27.3552 27.6846 28.4428 28.6366 29.4275 29.9780 30.2548 30.6782 30.9961 31.4255 31.5662 31.9335 32.0314 32.1950 32.5045 32.5709 32.9121 33.6376 33.7572 34.5710 34.8770 35.1491 35.5070 35.9092 36.7187 37.0176 37.2899 38.1166 38.5608 39.8156 40.8688 42.6186 44.7726 45.7097 46.0432 46.3088 46.3654 46.5450 46.6773 47.2093 47.3573 47.4234 47.6163 47.6242 47.6847 48.0427 48.3587 48.6052 48.6955 48.7753 48.9103 49.1545 49.4581 49.9475 50.3312 51.5105 51.6202 52.1123 52.8179 53.3577 55.9920 61.9611 64.6382 64.7530 64.9494 65.6478 66.6998 66.8603 68.3954 70.0955 71.8933 71.9546 72.2278 72.7467 73.3977 76.3186 77.4265 78.5513 80.1548 82.7526 86.9849 88.7387 88.8926 270.3911 687.5411 688.0214 691.1674 694.0473 697.0979 697.4712 890.0028 890.5133 898.3159 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 0.715729 -0.401446 -0.420469 -0.397962 -0.772300 0.521946 0.545141 0.488413 0.491929 0.486160 -0.857618 0.516550 -0.883356 0.520218 0.520989 0.519709 -0.853135 0.491975 -0.855204 0.491694 -0.855118 0.491095 0.495059 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2843 9.4014 9.4205 9.3980 8.7723 0.4781 0.4549 0.5116 0.5081 0.5138 8.8576 0.4834 8.8834 0.4798 0.4790 0.4803 8.8531 0.5080 8.8552 0.5083 8.8551 0.5089 0.5049 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7157 -0.4014 -0.4205 -0.3980 -0.7723 0.5219 0.5451 0.4884 0.4919 0.4862 -0.8576 0.5166 -0.8834 0.5202 0.5210 0.5197 -0.8531 0.4920 -0.8552 0.4917 -0.8551 0.4911 0.4951 3.6348 1.0030 0.9874 0.9995 1.8749 0.7517 0.7160 0.7529 0.7433 0.7570 1.7496 0.7231 1.7172 0.7537 0.7504 0.7529 1.7351 0.7431 1.7314 0.7438 1.7320 0.7443 0.7370 3.6348 1.0030 0.9874 0.9995 1.8749 0.7517 0.7160 0.7529 0.7433 0.7570 1.7496 0.7231 1.7172 0.7537 0.7504 0.7529 1.7351 0.7431 1.7314 0.7438 1.7320 0.7443 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 0.9480 0.8179 0.9496 0.8582 0.1308 0.2495 0.7270 0.6143 0.4609 0.7363 0.7436 0.7358 0.7206 0.5190 0.5202 0.5230 0.2323 0.2303 0.2308 0.7435 0.7441 0.7447 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 -0.007310346 -782.100663565804 -1.11284 1.94694 0.83410 2.91282 -1.08177 1.83106 5.47668 -4.15793 1.31875 2.40574 6.11491