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:.2753,-.7945,.7153;.2705,.1661,-.3342;.3018,-.12,1.9495;-.8907,-1.5571,.6444;1.4624,-1.6175,.5208;-1.2405,1.0233,-.6637;2.6151,-1.2805,-.1826;3.2955,1.4643,-2.3041;-1.2032,1.4758,2.1998;-3.3651,-1.1727,-.4648;3.4952,-1.0395,-.7315;3.8034,-1.8461,-1.172;-2.1069,1.4617,-.5082;-2.0673,1.7616,.4936;3.2466,-.3523,-1.4725;-2.8328,.7177,-.5897;-1.9012,2.0814,1.9069;-1.5134,2.9643,1.9826;2.8572,.6251,-2.4923;1.918,.8045,-2.3569;-3.8275,-.356,-.6962;-4.4745,-.2326,.0106;1.6603,-2.1971,1.2657; 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 666.4962487787 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 2.010e-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 0.013 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2753,-.7945,.7153;.2705,.1661,-.3342;.3018,-.12,1.9495;-.8907,-1.5571,.6444;1.4624,-1.6175,.5208;-1.2405,1.0233,-.6637;2.6151,-1.2805,-.1826;3.2955,1.4643,-2.3041;-1.2032,1.4758,2.1998;-3.3651,-1.1727,-.4648;3.4952,-1.0395,-.7315;3.8034,-1.8461,-1.172;-2.1069,1.4617,-.5082;-2.0673,1.7616,.4936;3.2466,-.3523,-1.4725;-2.8328,.7177,-.5897;-1.9012,2.0814,1.9069;-1.5134,2.9643,1.9826;2.8572,.6251,-2.4923;1.918,.8045,-2.3569;-3.8275,-.356,-.6962;-4.4745,-.2326,.0106;1.6603,-2.1971,1.2657; 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 1623 GEPOL Volume 1056.6203 GEPOL Surface-area 790.7126 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16349817 666.49624878 -1448.65974695 -2398.10830533 949.44855838 -0.14615016 -1559.35339619 777.18989802 2.00639947 45.999995183717 45.999995183717 91.999990367435 -49.256306299296 -4.186618187121 -53.442924486417 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 -682.0006 -681.6739 -681.5464 -532.0928 -532.0871 -531.2462 -531.2456 -531.2209 -530.6165 -192.2070 -35.6947 -34.4926 -34.2660 -32.5166 -32.4824 -31.1869 -31.1262 -30.9775 -30.3620 -17.9186 -17.7289 -17.6362 -17.5817 -17.2112 -16.7351 -16.7187 -16.6960 -16.0605 -15.2671 -15.2212 -13.9613 -13.8634 -13.2327 -13.1244 -12.9702 -12.8854 -12.7183 -12.5565 -12.1970 -12.1670 -11.6065 -11.3505 -11.0911 -11.0678 -10.9494 -10.4586 2.9362 3.2958 3.8674 4.2041 4.7687 5.3004 5.7286 5.9055 6.1731 7.5581 7.8709 8.0309 8.3934 9.2633 9.4078 9.7108 10.3775 12.6640 12.8193 13.0921 14.7681 20.4309 21.5203 21.8483 22.2824 22.6510 22.8800 23.7559 23.8722 24.3443 24.5136 25.5745 25.8393 25.9388 26.0092 26.2858 26.9288 27.4568 27.5735 28.2790 28.6967 29.6233 30.0649 30.2415 30.7862 31.1324 31.4085 31.7861 31.8189 32.2570 32.6605 32.7295 33.0089 33.2111 33.5809 33.7897 34.2973 34.6802 35.1621 35.5535 36.3075 36.8917 37.3401 37.4588 37.7372 38.8388 40.7801 41.3933 42.1983 44.8852 45.6289 45.8799 46.1690 46.3399 46.4613 46.7798 47.1780 47.2977 47.4004 47.5832 47.6431 47.6542 48.1018 48.2605 48.6044 48.7342 48.8964 49.0425 49.2174 49.5496 49.7486 50.3043 51.2198 51.8548 52.2907 52.3959 52.9672 56.3077 62.3691 64.6411 64.6531 65.0476 65.2584 65.6853 67.0529 68.2768 69.9773 70.7111 71.8792 71.9813 72.4203 73.4398 76.5444 76.6922 78.4146 80.4013 82.5947 87.3182 88.6901 88.8341 270.7286 687.5520 688.0497 691.5337 693.8758 697.0783 697.1358 889.6734 890.2555 898.6038 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 0.719605 -0.423136 -0.408713 -0.398646 -0.771652 0.517661 0.543769 0.492767 0.488496 0.488988 -0.855887 0.517867 -0.870095 0.518218 0.521737 0.520152 -0.862729 0.492010 -0.853599 0.488212 -0.852920 0.492408 0.495488 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 4.2804 9.4231 9.4087 9.3986 8.7717 0.4823 0.4562 0.5072 0.5115 0.5110 8.8559 0.4821 8.8701 0.4818 0.4783 0.4798 8.8627 0.5080 8.8536 0.5118 8.8529 0.5076 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 0.7196 -0.4231 -0.4087 -0.3986 -0.7717 0.5177 0.5438 0.4928 0.4885 0.4890 -0.8559 0.5179 -0.8701 0.5182 0.5217 0.5202 -0.8627 0.4920 -0.8536 0.4882 -0.8529 0.4924 0.4955 3.6300 0.9816 0.9961 1.0027 1.8738 0.7528 0.7187 0.7425 0.7635 0.7508 1.7533 0.7215 1.7403 0.7533 0.7494 0.7521 1.7245 0.7439 1.7345 0.7521 1.7361 0.7429 0.7360 3.6300 0.9816 0.9961 1.0027 1.8738 0.7528 0.7187 0.7425 0.7635 0.7508 1.7533 0.7215 1.7403 0.7533 0.7494 0.7521 1.7245 0.7439 1.7345 0.7521 1.7361 0.7429 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8140 0.9133 0.9605 0.8723 0.1104 0.2374 0.7249 0.6384 0.4738 0.7431 0.7133 0.7393 0.7195 0.5156 0.5160 0.5187 0.2382 0.2331 0.2340 0.7442 0.7392 0.7432 0 1 0 2 0 3 0 4 1 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 -0.007758235 -782.100185761803 0.11504 1.04511 1.16016 5.72857 -4.68350 1.04507 -6.47723 5.47776 -0.99947 1.85393 4.71232 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:.2799,-.7976,.7199;.2764,.1637,-.3268;.3098,-.1273,1.9545;-.8891,-1.5556,.6499;1.4651,-1.6225,.5226;-1.2387,1.024,-.6588;2.6171,-1.2831,-.1827;3.293,1.4637,-2.3083;-1.2182,1.4815,2.2089;-3.366,-1.1721,-.4701;3.4949,-1.0397,-.7341;3.8023,-1.8447,-1.1782;-2.1054,1.4609,-.5078;-2.0688,1.7652,.4921;3.2448,-.349,-1.4718;-2.8307,.7167,-.589;-1.9066,2.0901,1.9053;-1.5103,2.9675,1.9779;2.8528,.6249,-2.4936;1.9144,.8064,-2.3583;-3.8263,-.355,-.7007;-4.4751,-.234,.0038;1.6631,-2.2042,1.2656; 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 666.2659490280 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 2.012e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.027 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:.2799,-.7976,.7199;.2764,.1637,-.3268;.3098,-.1273,1.9545;-.8891,-1.5556,.6499;1.4651,-1.6225,.5226;-1.2387,1.024,-.6588;2.6171,-1.2831,-.1827;3.293,1.4637,-2.3083;-1.2182,1.4815,2.2089;-3.366,-1.1721,-.4701;3.4949,-1.0397,-.7341;3.8023,-1.8447,-1.1782;-2.1054,1.4609,-.5078;-2.0688,1.7652,.4921;3.2448,-.349,-1.4718;-2.8307,.7167,-.589;-1.9066,2.0901,1.9053;-1.5103,2.9675,1.9779;2.8528,.6249,-2.4936;1.9144,.8064,-2.3583;-3.8263,-.355,-.7007;-4.4751,-.234,.0038;1.6631,-2.2042,1.2656; 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 1622 GEPOL Volume 1056.8362 GEPOL Surface-area 791.5498 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16335796 666.26594903 -1448.42930699 -2397.66312757 949.23382058 -0.14632604 -1559.37491631 777.21155835 2.00637124 45.999992728394 45.999992728394 91.999985456788 -49.258840991827 -4.186740940843 -53.445581932670 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 -681.9913 -681.6520 -681.5345 -532.0988 -532.0930 -531.2470 -531.2445 -531.2388 -530.6072 -192.1875 -35.6937 -34.4880 -34.2551 -32.5334 -32.4792 -31.2091 -31.1292 -31.0024 -30.3549 -17.9156 -17.7309 -17.6386 -17.5934 -17.2196 -16.7495 -16.7290 -16.7065 -16.0563 -15.2621 -15.2191 -13.9634 -13.8658 -13.2289 -13.1236 -12.9697 -12.8943 -12.7159 -12.5584 -12.1865 -12.1591 -11.5929 -11.3429 -11.0997 -11.0698 -10.9597 -10.4514 2.9369 3.2970 3.8689 4.2057 4.7718 5.3008 5.7340 5.9026 6.1747 7.5607 7.8688 8.0316 8.3936 9.2686 9.4231 9.7155 10.3804 12.6831 12.8339 13.1121 14.8056 20.4318 21.5260 21.8445 22.2872 22.6547 22.8737 23.7583 23.8679 24.3425 24.5153 25.5792 25.8522 25.9684 26.0146 26.2851 26.9321 27.4603 27.5761 28.2735 28.6944 29.6245 30.0420 30.2164 30.7819 31.1370 31.4070 31.7849 31.8168 32.2649 32.6675 32.7373 33.0040 33.2141 33.5793 33.7891 34.2966 34.6910 35.1627 35.5575 36.3115 36.8912 37.3075 37.4508 37.7374 38.8314 40.7598 41.4024 42.1832 44.8990 45.6622 45.9094 46.1595 46.3445 46.4678 46.7710 47.1733 47.2863 47.3762 47.5672 47.6379 47.6492 48.1020 48.2525 48.6403 48.7285 48.9282 49.0546 49.2170 49.5515 49.7530 50.3092 51.2127 51.8649 52.2898 52.3861 52.9686 56.3301 62.4028 64.6550 64.6836 65.0317 65.2998 65.7200 67.0818 68.2684 69.9652 70.7395 71.9174 71.9911 72.4598 73.4663 76.5515 76.7007 78.4192 80.3707 82.6213 87.3404 88.7301 88.8868 270.7753 687.5313 688.0473 691.5066 693.8814 697.0610 697.1297 889.7170 890.2983 898.6376 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 0.717193 -0.422337 -0.407950 -0.398944 -0.771862 0.517727 0.543767 0.492806 0.488527 0.489020 -0.856013 0.517878 -0.869878 0.518533 0.521818 0.520374 -0.862233 0.492077 -0.853560 0.488271 -0.852881 0.492396 0.495270 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 4.2828 9.4223 9.4080 9.3989 8.7719 0.4823 0.4562 0.5072 0.5115 0.5110 8.8560 0.4821 8.8699 0.4815 0.4782 0.4796 8.8622 0.5079 8.8536 0.5117 8.8529 0.5076 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 0.7172 -0.4223 -0.4080 -0.3989 -0.7719 0.5177 0.5438 0.4928 0.4885 0.4890 -0.8560 0.5179 -0.8699 0.5185 0.5218 0.5204 -0.8622 0.4921 -0.8536 0.4883 -0.8529 0.4924 0.4953 3.6335 0.9824 0.9964 1.0021 1.8735 0.7528 0.7188 0.7425 0.7627 0.7507 1.7531 0.7215 1.7405 0.7530 0.7493 0.7519 1.7251 0.7438 1.7346 0.7520 1.7362 0.7429 0.7363 3.6335 0.9824 0.9964 1.0021 1.8735 0.7528 0.7188 0.7425 0.7627 0.7507 1.7531 0.7215 1.7405 0.7530 0.7493 0.7519 1.7251 0.7438 1.7346 0.7520 1.7362 0.7429 0.7363 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8158 0.9163 0.9601 0.8717 0.1098 0.2374 0.7251 0.6389 0.4738 0.7430 0.7150 0.7394 0.7195 0.5153 0.5165 0.5184 0.2375 0.2332 0.2340 0.7441 0.7393 0.7433 0 1 0 2 0 3 0 4 1 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 -0.007747904 -782.100248511843 0.06978 1.06982 1.13960 5.75231 -4.69526 1.05705 -6.52340 5.50961 -1.01378 1.85575 4.71693 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:.2874,-.8031,.7299;.2856,.1595,-.313;.319,-.1392,1.9657;-.8839,-1.5575,.6583;1.4708,-1.6303,.5275;-1.2351,1.026,-.652;2.6198,-1.2863,-.1835;3.2881,1.4645,-2.31;-1.2295,1.4951,2.218;-3.3667,-1.1708,-.48;3.4928,-1.0387,-.7404;3.8029,-1.8432,-1.1835;-2.1025,1.4606,-.5061;-2.0721,1.7667,.4924;3.2353,-.3517,-1.4797;-2.8272,.7167,-.5929;-1.9145,2.1007,1.9059;-1.5166,2.9765,1.9738;2.8464,.6268,-2.4969;1.9083,.8098,-2.363;-3.8242,-.3525,-.7096;-4.4753,-.2339,-.0076;1.6695,-2.216,1.2671; 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 665.7522121543 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 2.016e-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 0.015 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:.2874,-.8031,.7299;.2856,.1595,-.313;.319,-.1392,1.9657;-.8839,-1.5575,.6583;1.4708,-1.6303,.5275;-1.2351,1.026,-.652;2.6198,-1.2863,-.1835;3.2881,1.4645,-2.31;-1.2295,1.4951,2.218;-3.3667,-1.1708,-.48;3.4928,-1.0387,-.7404;3.8029,-1.8432,-1.1835;-2.1025,1.4606,-.5061;-2.0721,1.7667,.4924;3.2353,-.3517,-1.4797;-2.8272,.7167,-.5929;-1.9145,2.1007,1.9059;-1.5166,2.9765,1.9738;2.8464,.6268,-2.4969;1.9083,.8098,-2.363;-3.8242,-.3525,-.7096;-4.4753,-.2339,-.0076;1.6695,-2.216,1.2671; 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 1624 GEPOL Volume 1057.0339 GEPOL Surface-area 792.9057 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16306974 665.75221215 -1447.91528189 -2396.66200376 948.74672187 -0.14669171 -1559.38738255 777.22431281 2.00635435 45.999991479702 45.999991479702 91.999982959404 -49.260607920661 -4.186755449788 -53.447363370449 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 -681.9764 -681.6367 -681.5147 -532.1077 -532.0933 -531.2484 -531.2435 -531.2317 -530.5930 -192.1614 -35.6896 -34.4809 -34.2404 -32.5492 -32.4768 -31.2208 -31.1318 -31.0162 -30.3398 -17.9079 -17.7325 -17.6421 -17.6044 -17.2275 -16.7549 -16.7342 -16.7110 -16.0487 -15.2536 -15.2138 -13.9588 -13.8626 -13.2208 -13.1207 -12.9664 -12.8988 -12.7140 -12.5595 -12.1716 -12.1494 -11.5762 -11.3327 -11.1044 -11.0704 -10.9632 -10.4389 2.9351 3.2974 3.8663 4.2059 4.7757 5.2968 5.7367 5.8934 6.1736 7.5591 7.8656 8.0326 8.3888 9.2802 9.4302 9.7201 10.3825 12.7132 12.8358 13.1410 14.8463 20.4356 21.5425 21.8576 22.2913 22.6530 22.8675 23.7627 23.8637 24.3446 24.5260 25.5801 25.8639 25.9940 26.0229 26.2803 26.9272 27.4502 27.5766 28.2666 28.6913 29.6284 30.0090 30.2001 30.7830 31.1445 31.4056 31.7811 31.8175 32.2729 32.6497 32.7411 33.0057 33.2110 33.5709 33.7834 34.3057 34.7006 35.1735 35.5642 36.3106 36.8788 37.2353 37.4324 37.7287 38.8244 40.7269 41.4109 42.1648 44.9116 45.6961 45.9433 46.1502 46.3494 46.4778 46.7565 47.1683 47.2815 47.3602 47.5630 47.6355 47.6479 48.1015 48.2484 48.6765 48.7196 48.9695 49.0652 49.2199 49.5560 49.7628 50.3240 51.1884 51.8603 52.2909 52.3736 52.9691 56.3480 62.4257 64.6609 64.6999 65.0105 65.3387 65.7633 67.1133 68.2915 69.9121 70.7699 71.9410 71.9966 72.4831 73.4916 76.5452 76.6925 78.4190 80.3287 82.6403 87.3658 88.7771 88.9449 270.8212 687.5062 688.0394 691.4773 693.8904 697.0374 697.1314 889.7692 890.3416 898.6693 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 0.714789 -0.421351 -0.406970 -0.399678 -0.772493 0.517736 0.543638 0.492890 0.488370 0.489117 -0.856106 0.517831 -0.869321 0.518773 0.521987 0.520631 -0.861222 0.491942 -0.853534 0.488460 -0.852755 0.492402 0.494861 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 4.2852 9.4214 9.4070 9.3997 8.7725 0.4823 0.4564 0.5071 0.5116 0.5109 8.8561 0.4822 8.8693 0.4812 0.4780 0.4794 8.8612 0.5081 8.8535 0.5115 8.8528 0.5076 0.5051 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 0.7148 -0.4214 -0.4070 -0.3997 -0.7725 0.5177 0.5436 0.4929 0.4884 0.4891 -0.8561 0.5178 -0.8693 0.5188 0.5220 0.5206 -0.8612 0.4919 -0.8535 0.4885 -0.8528 0.4924 0.4949 3.6372 0.9833 0.9970 1.0009 1.8727 0.7528 0.7191 0.7424 0.7620 0.7504 1.7530 0.7216 1.7411 0.7530 0.7490 0.7517 1.7262 0.7438 1.7346 0.7517 1.7364 0.7429 0.7366 3.6372 0.9833 0.9970 1.0009 1.8727 0.7528 0.7191 0.7424 0.7620 0.7504 1.7530 0.7216 1.7411 0.7530 0.7490 0.7517 1.7262 0.7438 1.7346 0.7517 1.7364 0.7429 0.7366 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8186 0.9202 0.9593 0.8704 0.1087 0.2375 0.7256 0.6399 0.4741 0.7429 0.7173 0.7396 0.7195 0.5148 0.5171 0.5180 0.2367 0.2333 0.2342 0.7443 0.7393 0.7433 0 1 0 2 0 3 0 4 1 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 -0.007729070 -782.100255261053 -0.00191 1.10812 1.10621 5.80045 -4.72236 1.07810 -6.61874 5.57153 -1.04721 1.86618 4.74346 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:.2874,-.8031,.7299;.2856,.1595,-.313;.319,-.1392,1.9657;-.8839,-1.5575,.6583;1.4708,-1.6303,.5275;-1.2351,1.026,-.652;2.6198,-1.2863,-.1835;3.2881,1.4645,-2.31;-1.2295,1.4951,2.218;-3.3667,-1.1708,-.48;3.4928,-1.0387,-.7404;3.8029,-1.8432,-1.1835;-2.1025,1.4606,-.5061;-2.0721,1.7667,.4924;3.2353,-.3517,-1.4797;-2.8272,.7167,-.5929;-1.9145,2.1007,1.9059;-1.5166,2.9765,1.9738;2.8464,.6268,-2.4969;1.9083,.8098,-2.363;-3.8242,-.3525,-.7096;-4.4753,-.2339,-.0076;1.6695,-2.216,1.2671; 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 665.7522121543 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 2.016e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2874,-.8031,.7299;.2856,.1595,-.313;.319,-.1392,1.9657;-.8839,-1.5575,.6583;1.4708,-1.6303,.5275;-1.2351,1.026,-.652;2.6198,-1.2863,-.1835;3.2881,1.4645,-2.31;-1.2295,1.4951,2.218;-3.3667,-1.1708,-.48;3.4928,-1.0387,-.7404;3.8029,-1.8432,-1.1835;-2.1025,1.4606,-.5061;-2.0721,1.7667,.4924;3.2353,-.3517,-1.4797;-2.8272,.7167,-.5929;-1.9145,2.1007,1.9059;-1.5166,2.9765,1.9738;2.8464,.6268,-2.4969;1.9083,.8098,-2.363;-3.8242,-.3525,-.7096;-4.4753,-.2339,-.0076;1.6695,-2.216,1.2671; 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 1624 GEPOL Volume 1057.0339 GEPOL Surface-area 792.9057 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16305643 665.75221215 -1447.91526858 -2396.66100688 948.74573829 -0.14669272 -1559.38618575 777.22312932 2.00635587 45.999991480773 45.999991480773 91.999982961546 -49.260579459306 -4.186753641477 -53.447333100783 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 -681.9755 -681.6375 -681.5153 -532.1017 -532.0940 -531.2462 -531.2409 -531.2277 -530.5948 -192.1589 -35.6889 -34.4803 -34.2398 -32.5475 -32.4769 -31.2191 -31.1312 -31.0143 -30.3395 -17.9072 -17.7320 -17.6419 -17.6038 -17.2266 -16.7533 -16.7335 -16.7101 -16.0482 -15.2532 -15.2135 -13.9580 -13.8620 -13.2204 -13.1201 -12.9659 -12.8983 -12.7134 -12.5590 -12.1713 -12.1491 -11.5759 -11.3326 -11.1033 -11.0699 -10.9619 -10.4386 2.9357 3.2978 3.8673 4.2061 4.7760 5.2973 5.7374 5.8943 6.1742 7.5596 7.8659 8.0334 8.3892 9.2800 9.4311 9.7210 10.3828 12.7145 12.8370 13.1421 14.8476 20.4360 21.5426 21.8579 22.2916 22.6531 22.8685 23.7633 23.8637 24.3452 24.5268 25.5804 25.8645 25.9951 26.0235 26.2805 26.9278 27.4506 27.5774 28.2672 28.6917 29.6290 30.0096 30.2008 30.7835 31.1449 31.4063 31.7817 31.8188 32.2733 32.6502 32.7419 33.0060 33.2114 33.5716 33.7840 34.3060 34.7006 35.1740 35.5648 36.3111 36.8792 37.2358 37.4329 37.7292 38.8246 40.7273 41.4112 42.1652 44.9123 45.6965 45.9442 46.1510 46.3495 46.4780 46.7573 47.1689 47.2822 47.3612 47.5637 47.6361 47.6484 48.1022 48.2493 48.6770 48.7203 48.9701 49.0657 49.2208 49.5563 49.7634 50.3245 51.1888 51.8609 52.2912 52.3741 52.9696 56.3485 62.4267 64.6613 64.7006 65.0118 65.3400 65.7645 67.1146 68.2916 69.9130 70.7712 71.9418 71.9971 72.4843 73.4928 76.5454 76.6928 78.4198 80.3290 82.6412 87.3669 88.7784 88.9462 270.8234 687.5093 688.0406 691.4802 693.8899 697.0419 697.1309 889.7696 890.3413 898.6693 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 0.714823 -0.421346 -0.406981 -0.399726 -0.772544 0.517698 0.543633 0.492884 0.488334 0.489114 -0.856123 0.517834 -0.869188 0.518750 0.521977 0.520604 -0.861148 0.491931 -0.853498 0.488458 -0.852730 0.492402 0.494841 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 4.2852 9.4213 9.4070 9.3997 8.7725 0.4823 0.4564 0.5071 0.5117 0.5109 8.8561 0.4822 8.8692 0.4812 0.4780 0.4794 8.8611 0.5081 8.8535 0.5115 8.8527 0.5076 0.5052 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 0.7148 -0.4213 -0.4070 -0.3997 -0.7725 0.5177 0.5436 0.4929 0.4883 0.4891 -0.8561 0.5178 -0.8692 0.5188 0.5220 0.5206 -0.8611 0.4919 -0.8535 0.4885 -0.8527 0.4924 0.4948 3.6372 0.9833 0.9970 1.0008 1.8726 0.7528 0.7191 0.7424 0.7620 0.7504 1.7529 0.7216 1.7413 0.7530 0.7490 0.7518 1.7263 0.7438 1.7347 0.7517 1.7365 0.7429 0.7367 3.6372 0.9833 0.9970 1.0008 1.8726 0.7528 0.7191 0.7424 0.7620 0.7504 1.7529 0.7216 1.7413 0.7530 0.7490 0.7518 1.7263 0.7438 1.7347 0.7517 1.7365 0.7429 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8186 0.9203 0.9593 0.8703 0.1086 0.2375 0.7256 0.6400 0.4741 0.7430 0.7174 0.7396 0.7195 0.5148 0.5172 0.5180 0.2366 0.2333 0.2342 0.7443 0.7393 0.7433 0 1 0 2 0 3 0 4 1 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 -0.007729070 -782.100241950185 -0.00191 1.10776 1.10585 5.80045 -4.72194 1.07851 -6.61874 5.57149 -1.04725 1.86623 4.74358