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:.0959,-.9737,-.1792;.5358,-2.2426,.1851;.3447,-.0735,.8562;.8745,-.5702,-1.3275;-1.3166,-.9391,-.4918;-2.0911,.3477,-.521;3.5938,-1.8497,-1.2236;2.9733,-.1903,1.6359;-1.6165,2.7763,1.8835;-5.5288,1.3781,.1732;3.411,-.9031,-1.1106;2.4317,-.7783,-1.2577;-2.6105,1.2345,-.4924;-2.0852,1.8665,.1151;3.6171,-.6301,-.0769;-3.5248,1.0559,-.0678;-1.2005,2.7416,1.0139;-.4129,2.2001,1.1457;3.8352,-.2782,1.2082;4.2193,.6086,1.2308;-4.8812,.7854,.5724;-5.1624,-.0983,.3059;-1.5606,-1.5066,-1.2311; 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 653.0211583310 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 2.028e-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 0.011 sec Total time needed 0.028 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0959,-.9737,-.1792;.5358,-2.2426,.1851;.3447,-.0735,.8562;.8745,-.5702,-1.3275;-1.3166,-.9391,-.4918;-2.0911,.3477,-.521;3.5938,-1.8497,-1.2236;2.9733,-.1903,1.6359;-1.6165,2.7763,1.8835;-5.5288,1.3781,.1732;3.411,-.9031,-1.1106;2.4317,-.7783,-1.2577;-2.6105,1.2345,-.4924;-2.0852,1.8665,.1151;3.6171,-.6301,-.0769;-3.5248,1.0559,-.0678;-1.2005,2.7416,1.0139;-.4129,2.2001,1.1457;3.8352,-.2782,1.2082;4.2193,.6086,1.2308;-4.8812,.7854,.5724;-5.1624,-.0983,.3059;-1.5606,-1.5066,-1.2311; 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 1636 GEPOL Volume 1057.0317 GEPOL Surface-area 802.7612 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16118760 653.02115833 -1435.18234593 -2371.89264216 936.71029623 -0.15088644 -1559.40243846 777.24125086 2.00633000 46.000013502932 46.000013502932 92.000027005863 -49.263925019231 -4.187009356298 -53.450934375529 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 -682.0597 -681.6599 -681.4901 -532.5033 -531.6832 -531.6337 -531.0571 -531.0454 -530.4133 -192.1071 -35.7247 -34.5218 -34.2760 -32.8507 -32.1771 -31.5103 -31.0163 -30.8522 -30.1626 -18.1490 -17.9413 -17.4857 -17.4412 -17.2353 -17.0786 -16.5659 -16.5477 -16.0897 -15.3090 -15.1328 -14.1052 -13.7659 -13.2402 -13.0524 -12.9418 -12.8596 -12.7810 -12.4572 -12.1983 -12.0337 -11.6047 -11.4356 -11.2575 -10.9917 -10.7750 -10.3241 2.9216 3.3231 3.8815 4.2429 4.5269 5.4772 6.0277 6.0390 6.4805 6.7764 7.3224 8.1447 8.9067 9.2837 9.7100 9.7980 10.4040 12.1169 12.8855 13.5613 14.8870 20.8027 21.0223 21.5181 22.4628 22.9718 23.3915 23.6356 23.7506 24.4087 24.7432 25.4355 25.5596 25.6392 26.1582 26.3618 26.8138 27.3278 27.7630 28.0659 28.7136 29.7206 30.1569 30.5220 31.0666 31.2325 31.4032 31.5267 31.8436 32.0087 32.1312 32.4087 32.6176 32.7835 33.6468 33.8640 34.2376 34.5488 35.2590 35.7721 35.9428 36.5097 36.8803 37.8149 38.4889 39.5062 39.6069 41.0295 42.5120 44.7425 45.5924 45.7902 46.2591 46.5418 46.5727 46.9064 47.1519 47.1879 47.4073 47.4710 47.7567 47.8239 47.8588 48.0780 48.5379 48.8194 48.8767 48.9058 49.2244 49.4527 49.7143 50.4164 51.4566 52.1742 52.3927 52.6539 54.1470 56.4535 62.7636 64.5255 64.7173 64.9692 65.5273 65.9180 67.2748 67.8566 70.3394 71.8134 72.0609 72.2549 73.0064 73.8142 75.9806 77.7733 79.0408 79.5745 83.2308 86.7164 88.8571 88.9343 270.7191 687.6004 688.2770 690.9368 694.1241 696.1409 697.9366 889.7319 890.7791 898.5259 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 0.706722 -0.399701 -0.402181 -0.434625 -0.760734 0.530888 0.527557 0.503534 0.486167 0.487553 -0.835265 0.534085 -0.900758 0.510367 0.536449 0.511519 -0.860131 0.480571 -0.845017 0.504016 -0.856206 0.487303 0.487888 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 4.2933 9.3997 9.4022 9.4346 8.7607 0.4691 0.4724 0.4965 0.5138 0.5124 8.8353 0.4659 8.9008 0.4896 0.4636 0.4885 8.8601 0.5194 8.8450 0.4960 8.8562 0.5127 0.5121 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 0.7067 -0.3997 -0.4022 -0.4346 -0.7607 0.5309 0.5276 0.5035 0.4862 0.4876 -0.8353 0.5341 -0.9008 0.5104 0.5364 0.5115 -0.8601 0.4806 -0.8450 0.5040 -0.8562 0.4873 0.4879 3.6457 0.9994 0.9958 0.9731 1.8882 0.7408 0.7117 0.7372 0.7489 0.7472 1.7924 0.7383 1.6914 0.7659 0.7244 0.7659 1.7204 0.7644 1.7572 0.7324 1.7258 0.7475 0.7429 3.6457 0.9994 0.9958 0.9731 1.8882 0.7408 0.7117 0.7372 0.7489 0.7472 1.7924 0.7383 1.6914 0.7659 0.7244 0.7659 1.7204 0.7644 1.7572 0.7324 1.7258 0.7475 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.9221 0.7754 0.9131 0.1541 0.2050 0.7322 0.5289 0.7105 0.7243 0.7495 0.7477 0.5795 0.4510 0.5521 0.5484 0.2141 0.2746 0.2155 0.7366 0.7323 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007510285 -782.098883178052 -5.82618 5.49910 -0.32708 9.19356 -7.93127 1.26230 2.09807 -1.76147 0.33659 1.34673 3.42310 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:.0953,-.9749,-.178;.5328,-2.2449,.1852;.3429,-.0751,.8583;.8741,-.5708,-1.3256;-1.3165,-.939,-.4922;-2.0928,.3466,-.5201;3.5958,-1.8472,-1.2296;2.9796,-.1891,1.6419;-1.6179,2.7751,1.8838;-5.5287,1.3789,.1706;3.4095,-.9019,-1.1104;2.4294,-.7794,-1.256;-2.611,1.2341,-.493;-2.0827,1.8675,.1105;3.6154,-.6359,-.0743;-3.5244,1.0594,-.0646;-1.2006,2.7394,1.0149;-.4123,2.1991,1.1492;3.8394,-.2751,1.2077;4.2206,.6132,1.2251;-4.8825,.7854,.5711;-5.1642,-.0974,.3036;-1.5601,-1.5067,-1.2318; 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 652.9373663027 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 2.028e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0953,-.9749,-.178;.5328,-2.2449,.1852;.3429,-.0751,.8583;.8741,-.5708,-1.3256;-1.3165,-.939,-.4922;-2.0928,.3466,-.5201;3.5958,-1.8472,-1.2296;2.9796,-.1891,1.6419;-1.6179,2.7751,1.8838;-5.5287,1.3789,.1706;3.4095,-.9019,-1.1104;2.4294,-.7794,-1.256;-2.611,1.2341,-.493;-2.0827,1.8675,.1105;3.6154,-.6359,-.0743;-3.5244,1.0594,-.0646;-1.2006,2.7394,1.0149;-.4123,2.1991,1.1492;3.8394,-.2751,1.2077;4.2206,.6132,1.2251;-4.8825,.7854,.5711;-5.1642,-.0974,.3036;-1.5601,-1.5067,-1.2318; 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 1635 GEPOL Volume 1057.0814 GEPOL Surface-area 803.0379 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16120294 652.93736630 -1435.09856924 -2371.73592349 936.63735425 -0.15082800 -1559.39859286 777.23738992 2.00633502 46.000013363918 46.000013363918 92.000026727835 -49.263447246620 -4.186981766276 -53.450429012897 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 -682.0650 -681.6588 -681.4923 -532.4942 -531.6833 -531.6400 -531.0565 -531.0460 -530.4108 -192.1064 -35.7260 -34.5242 -34.2774 -32.8412 -32.1755 -31.5039 -31.0165 -30.8523 -30.1603 -18.1485 -17.9319 -17.4874 -17.4392 -17.2328 -17.0731 -16.5664 -16.5452 -16.0897 -15.3100 -15.1329 -14.1011 -13.7663 -13.2408 -13.0541 -12.9416 -12.8585 -12.7799 -12.4573 -12.2018 -12.0342 -11.6073 -11.4341 -11.2567 -10.9902 -10.7731 -10.3213 2.9197 3.3223 3.8822 4.2397 4.5262 5.4748 6.0265 6.0399 6.4851 6.7744 7.3166 8.1431 8.9026 9.2828 9.7067 9.7852 10.4053 12.1161 12.8888 13.5609 14.8826 20.8012 21.0250 21.5358 22.4581 22.9729 23.3915 23.6252 23.7390 24.4044 24.7442 25.4313 25.5569 25.6418 26.1602 26.3662 26.8028 27.3250 27.7611 28.0586 28.7092 29.7249 30.1604 30.5258 31.0624 31.2284 31.4015 31.5298 31.8323 32.0041 32.1335 32.4077 32.6219 32.7897 33.6456 33.8538 34.2335 34.5532 35.2636 35.7670 35.9417 36.5008 36.8714 37.7971 38.4809 39.4927 39.5925 41.0460 42.5261 44.7624 45.5874 45.8033 46.2562 46.5373 46.5783 46.8986 47.1617 47.1863 47.4049 47.4728 47.7627 47.8233 47.8558 48.0698 48.5350 48.8130 48.8749 48.8918 49.2144 49.4547 49.7183 50.4255 51.4615 52.1704 52.3882 52.6517 54.1403 56.4511 62.7591 64.5035 64.7158 64.9646 65.5340 65.9307 67.2865 67.8796 70.3416 71.7851 72.0705 72.2562 73.0019 73.8170 75.9808 77.7641 79.0621 79.5622 83.2295 86.7344 88.8531 88.9139 270.7256 687.5997 688.2634 690.9285 694.1228 696.1558 697.9304 889.7350 890.7704 898.5215 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 0.706571 -0.399688 -0.402410 -0.434427 -0.760489 0.530823 0.527435 0.503675 0.486150 0.487546 -0.835376 0.534097 -0.900777 0.510481 0.536553 0.511574 -0.860190 0.480614 -0.845097 0.504032 -0.856225 0.487264 0.487864 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 4.2934 9.3997 9.4024 9.4344 8.7605 0.4692 0.4726 0.4963 0.5139 0.5125 8.8354 0.4659 8.9008 0.4895 0.4634 0.4884 8.8602 0.5194 8.8451 0.4960 8.8562 0.5127 0.5121 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 0.7066 -0.3997 -0.4024 -0.4344 -0.7605 0.5308 0.5274 0.5037 0.4861 0.4875 -0.8354 0.5341 -0.9008 0.5105 0.5366 0.5116 -0.8602 0.4806 -0.8451 0.5040 -0.8562 0.4873 0.4879 3.6458 0.9995 0.9955 0.9732 1.8883 0.7409 0.7118 0.7370 0.7489 0.7472 1.7924 0.7383 1.6915 0.7658 0.7242 0.7658 1.7203 0.7643 1.7569 0.7324 1.7257 0.7475 0.7429 3.6458 0.9995 0.9955 0.9732 1.8883 0.7409 0.7118 0.7370 0.7489 0.7472 1.7924 0.7383 1.6915 0.7658 0.7242 0.7658 1.7203 0.7643 1.7569 0.7324 1.7257 0.7475 0.7429 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9664 0.9221 0.7753 0.9134 0.1543 0.2050 0.7322 0.5289 0.7106 0.7244 0.7495 0.7477 0.5792 0.4511 0.5521 0.5484 0.2139 0.2743 0.2153 0.7365 0.7322 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007506762 -782.098912106379 -5.81191 5.49173 -0.32018 9.20583 -7.93946 1.26637 2.08686 -1.75403 0.33283 1.34795 3.42623 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:.0938,-.9771,-.1763;.529,-2.2482,.1856;.3413,-.0782,.8615;.8738,-.5726,-1.3226;-1.3171,-.939,-.4924;-2.0915,.3473,-.5219;3.5957,-1.847,-1.227;2.9858,-.1888,1.6437;-1.6182,2.7753,1.8847;-5.5286,1.3817,.1667;3.4074,-.9014,-1.1125;2.4262,-.7809,-1.2545;-2.6108,1.234,-.493;-2.0839,1.8647,.1146;3.6187,-.6272,-.079;-3.5248,1.0573,-.0667;-1.201,2.7377,1.0158;-.4124,2.1981,1.1518;3.844,-.274,1.2049;4.2259,.614,1.224;-4.8841,.7874,.5688;-5.1679,-.0947,.3022;-1.5603,-1.5072,-1.2321; 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 652.8495302317 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 2.026e-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 0.015 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:.0938,-.9771,-.1763;.529,-2.2482,.1856;.3413,-.0782,.8615;.8738,-.5726,-1.3226;-1.3171,-.939,-.4924;-2.0915,.3473,-.5219;3.5957,-1.847,-1.227;2.9858,-.1888,1.6437;-1.6182,2.7753,1.8847;-5.5286,1.3817,.1667;3.4074,-.9014,-1.1125;2.4262,-.7809,-1.2545;-2.6108,1.234,-.493;-2.0839,1.8647,.1146;3.6187,-.6272,-.079;-3.5248,1.0573,-.0667;-1.201,2.7377,1.0158;-.4124,2.1981,1.1518;3.844,-.274,1.2049;4.2259,.614,1.224;-4.8841,.7874,.5688;-5.1679,-.0947,.3022;-1.5603,-1.5072,-1.2321; 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 1636 GEPOL Volume 1056.9990 GEPOL Surface-area 803.1543 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16114012 652.84953023 -1435.01067035 -2371.56896947 936.55829911 -0.15086342 -1559.39739232 777.23625220 2.00633641 46.000010316431 46.000010316431 92.000020632862 -49.263449039370 -4.187003267772 -53.450452307142 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 -682.0751 -681.6531 -681.4944 -532.4864 -531.6818 -531.6363 -531.0564 -531.0451 -530.4110 -192.1071 -35.7293 -34.5276 -34.2779 -32.8303 -32.1764 -31.4982 -31.0176 -30.8531 -30.1608 -18.1512 -17.9254 -17.4889 -17.4363 -17.2299 -17.0669 -16.5663 -16.5430 -16.0914 -15.3120 -15.1334 -14.1025 -13.7678 -13.2386 -13.0570 -12.9412 -12.8520 -12.7796 -12.4583 -12.2050 -12.0335 -11.6091 -11.4314 -11.2557 -10.9913 -10.7744 -10.3220 2.9188 3.3224 3.8825 4.2396 4.5254 5.4728 6.0248 6.0407 6.4907 6.7750 7.3141 8.1410 8.9066 9.2680 9.7079 9.7876 10.4106 12.1170 12.8901 13.5609 14.8789 20.8005 21.0377 21.5242 22.4564 22.9673 23.3848 23.6179 23.7398 24.4074 24.7393 25.4315 25.5589 25.6407 26.1590 26.3711 26.8115 27.3269 27.7592 28.0558 28.7104 29.7253 30.1669 30.5153 31.0564 31.2285 31.4067 31.5314 31.8301 32.0135 32.1318 32.4047 32.6078 32.7861 33.6505 33.8529 34.2345 34.5529 35.2635 35.7582 35.9397 36.4978 36.8649 37.7853 38.4717 39.4889 39.5971 41.0473 42.5516 44.7707 45.5871 45.8102 46.2561 46.5326 46.5811 46.8972 47.1542 47.1882 47.4078 47.4691 47.7637 47.8235 47.8581 48.0757 48.5357 48.8180 48.8737 48.8876 49.2180 49.4498 49.7161 50.4163 51.4665 52.1637 52.3924 52.6625 54.1440 56.4423 62.7574 64.5019 64.7190 64.9727 65.5342 65.9405 67.2820 67.8674 70.3465 71.7732 72.0730 72.2505 73.0052 73.8168 76.0366 77.7671 79.0672 79.5777 83.2304 86.7429 88.8513 88.9014 270.7249 687.5990 688.2717 690.9341 694.1278 696.1439 697.9415 889.7434 890.7691 898.5146 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 0.706463 -0.399608 -0.402632 -0.434202 -0.760316 0.530796 0.527410 0.503760 0.486146 0.487528 -0.835755 0.534226 -0.900783 0.510492 0.536498 0.511534 -0.860114 0.480646 -0.845011 0.503999 -0.856208 0.487240 0.487891 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 4.2935 9.3996 9.4026 9.4342 8.7603 0.4692 0.4726 0.4962 0.5139 0.5125 8.8358 0.4658 8.9008 0.4895 0.4635 0.4885 8.8601 0.5194 8.8450 0.4960 8.8562 0.5128 0.5121 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 0.7065 -0.3996 -0.4026 -0.4342 -0.7603 0.5308 0.5274 0.5038 0.4861 0.4875 -0.8358 0.5342 -0.9008 0.5105 0.5365 0.5115 -0.8601 0.4806 -0.8450 0.5040 -0.8562 0.4872 0.4879 3.6459 0.9996 0.9951 0.9735 1.8885 0.7409 0.7118 0.7369 0.7489 0.7472 1.7918 0.7380 1.6915 0.7657 0.7242 0.7658 1.7204 0.7643 1.7572 0.7324 1.7257 0.7475 0.7429 3.6459 0.9996 0.9951 0.9735 1.8885 0.7409 0.7118 0.7369 0.7489 0.7472 1.7918 0.7380 1.6915 0.7657 0.7242 0.7658 1.7204 0.7643 1.7572 0.7324 1.7257 0.7475 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9665 0.9220 0.7752 0.9137 0.1546 0.2050 0.7322 0.5290 0.7106 0.7244 0.7495 0.7478 0.5787 0.4510 0.5520 0.5485 0.2140 0.2745 0.2152 0.7366 0.7322 0.7480 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007503079 -782.098858834876 -5.79319 5.48178 -0.31141 9.22973 -7.95357 1.27617 2.07584 -1.73713 0.33871 1.35658 3.44814 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:.0936,-.9781,-.1754;.5295,-2.2488,.1864;.3423,-.0797,.8625;.8741,-.5738,-1.3214;-1.3176,-.9398,-.4909;-2.092,.3465,-.5209;3.5944,-1.8454,-1.2302;2.988,-.1855,1.6423;-1.6192,2.7724,1.8856;-5.5298,1.3837,.1654;3.4073,-.9002,-1.1112;2.4261,-.7773,-1.2537;-2.6106,1.2337,-.4931;-2.0837,1.8645,.1145;3.6182,-.631,-.0765;-3.5251,1.0579,-.0676;-1.2015,2.7368,1.0169;-.4133,2.1965,1.1521;3.8462,-.2736,1.2053;4.2286,.6142,1.22;-4.8852,.7894,.5671;-5.1684,-.0928,.2994;-1.561,-1.5083,-1.2302; 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 652.8267754444 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 2.026e-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 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0936,-.9781,-.1754;.5295,-2.2488,.1864;.3423,-.0797,.8625;.8741,-.5738,-1.3214;-1.3176,-.9398,-.4909;-2.092,.3465,-.5209;3.5944,-1.8454,-1.2302;2.988,-.1855,1.6423;-1.6192,2.7724,1.8856;-5.5298,1.3837,.1654;3.4073,-.9002,-1.1112;2.4261,-.7773,-1.2537;-2.6106,1.2337,-.4931;-2.0837,1.8645,.1145;3.6182,-.631,-.0765;-3.5251,1.0579,-.0676;-1.2015,2.7368,1.0169;-.4133,2.1965,1.1521;3.8462,-.2736,1.2053;4.2286,.6142,1.22;-4.8852,.7894,.5671;-5.1684,-.0928,.2994;-1.561,-1.5083,-1.2302; 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 1636 GEPOL Volume 1057.0090 GEPOL Surface-area 803.1855 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16124422 652.82677544 -1434.98801966 -2371.51864854 936.53062888 -0.15089552 -1559.40029228 777.23904806 2.00633292 46.000012129288 46.000012129288 92.000024258575 -49.263453035142 -4.187020505624 -53.450473540766 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 -682.0680 -681.6591 -681.4928 -532.4892 -531.6828 -531.6536 -531.0525 -531.0509 -530.4163 -192.1068 -35.7299 -34.5271 -34.2775 -32.8322 -32.1761 -31.5086 -31.0176 -30.8535 -30.1642 -18.1533 -17.9294 -17.4886 -17.4363 -17.2303 -17.0760 -16.5635 -16.5454 -16.0925 -15.3119 -15.1338 -14.1020 -13.7680 -13.2426 -13.0571 -12.9441 -12.8548 -12.7801 -12.4584 -12.2030 -12.0335 -11.6078 -11.4381 -11.2586 -10.9908 -10.7752 -10.3249 2.9193 3.3219 3.8824 4.2396 4.5248 5.4719 6.0246 6.0404 6.4919 6.7757 7.3140 8.1391 8.9038 9.2766 9.7070 9.7890 10.4106 12.1142 12.8894 13.5575 14.8793 20.7990 21.0254 21.5323 22.4560 22.9666 23.3825 23.6117 23.7373 24.4079 24.7420 25.4326 25.5557 25.6384 26.1584 26.3711 26.8070 27.3284 27.7573 28.0552 28.7114 29.7221 30.1625 30.5246 31.0629 31.2246 31.3961 31.5296 31.8260 32.0061 32.1305 32.4065 32.6081 32.7860 33.6483 33.8484 34.2325 34.5514 35.2700 35.7612 35.9425 36.4981 36.8638 37.7917 38.4751 39.4930 39.5918 41.0438 42.5650 44.7567 45.5914 45.8101 46.2611 46.5388 46.5791 46.9053 47.1564 47.1874 47.4048 47.4690 47.7604 47.8239 47.8574 48.0712 48.5309 48.8145 48.8715 48.8971 49.2171 49.4502 49.7135 50.4188 51.4605 52.1662 52.3900 52.6566 54.1398 56.4465 62.7652 64.4981 64.7171 64.9703 65.5232 65.9362 67.2768 67.8803 70.3433 71.7779 72.0705 72.2504 73.0026 73.8152 76.0586 77.7674 79.0631 79.5949 83.2326 86.7252 88.8565 88.9133 270.7272 687.5984 688.2634 690.9338 694.1226 696.1486 697.9389 889.7496 890.7712 898.5091 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 0.706468 -0.399508 -0.402713 -0.434148 -0.760318 0.530839 0.527373 0.503775 0.486194 0.487490 -0.835916 0.534212 -0.900769 0.510463 0.536493 0.511490 -0.860105 0.480648 -0.845024 0.504069 -0.856178 0.487239 0.487925 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 4.2935 9.3995 9.4027 9.4341 8.7603 0.4692 0.4726 0.4962 0.5138 0.5125 8.8359 0.4658 8.9008 0.4895 0.4635 0.4885 8.8601 0.5194 8.8450 0.4959 8.8562 0.5128 0.5121 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 0.7065 -0.3995 -0.4027 -0.4341 -0.7603 0.5308 0.5274 0.5038 0.4862 0.4875 -0.8359 0.5342 -0.9008 0.5105 0.5365 0.5115 -0.8601 0.4806 -0.8450 0.5041 -0.8562 0.4872 0.4879 3.6459 0.9997 0.9950 0.9735 1.8886 0.7408 0.7118 0.7368 0.7489 0.7472 1.7915 0.7380 1.6915 0.7657 0.7242 0.7659 1.7204 0.7643 1.7572 0.7324 1.7257 0.7475 0.7429 3.6459 0.9997 0.9950 0.9735 1.8886 0.7408 0.7118 0.7368 0.7489 0.7472 1.7915 0.7380 1.6915 0.7657 0.7242 0.7659 1.7204 0.7643 1.7572 0.7324 1.7257 0.7475 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9667 0.9220 0.7751 0.9137 0.1547 0.2050 0.7321 0.5290 0.7106 0.7244 0.7495 0.7478 0.5785 0.4508 0.5519 0.5485 0.2140 0.2746 0.2152 0.7366 0.7322 0.7480 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007502996 -782.098968405806 -5.79833 5.48106 -0.31727 9.23889 -7.96005 1.27884 2.06169 -1.73435 0.32734 1.35766 3.45089 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:.0929,-.9802,-.173;.5284,-2.2514,.1872;.342,-.0834,.8662;.874,-.5744,-1.3182;-1.3182,-.941,-.4888;-2.0941,.3444,-.5189;3.5966,-1.8425,-1.2322;2.9953,-.1864,1.6424;-1.6213,2.7699,1.8868;-5.5309,1.3876,.1608;3.4055,-.8983,-1.1122;2.4232,-.7798,-1.2516;-2.6109,1.2328,-.4935;-2.0821,1.8649,.1115;3.619,-.6287,-.0782;-3.5255,1.0607,-.067;-1.2019,2.7335,1.0189;-.4143,2.193,1.1561;3.852,-.2711,1.2022;4.2316,.6179,1.2167;-4.8877,.7926,.5639;-5.1712,-.0894,.2952;-1.5616,-1.5095,-1.228; 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 652.7496347648 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 2.027e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.043 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:.0929,-.9802,-.173;.5284,-2.2514,.1872;.342,-.0834,.8662;.874,-.5744,-1.3182;-1.3182,-.941,-.4888;-2.0941,.3444,-.5189;3.5966,-1.8425,-1.2322;2.9953,-.1864,1.6424;-1.6213,2.7699,1.8868;-5.5309,1.3876,.1608;3.4055,-.8983,-1.1122;2.4232,-.7798,-1.2516;-2.6109,1.2328,-.4935;-2.0821,1.8649,.1115;3.619,-.6287,-.0782;-3.5255,1.0607,-.067;-1.2019,2.7335,1.0189;-.4143,2.193,1.1561;3.852,-.2711,1.2022;4.2316,.6179,1.2167;-4.8877,.7926,.5639;-5.1712,-.0894,.2952;-1.5616,-1.5095,-1.228; 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 1635 GEPOL Volume 1056.8896 GEPOL Surface-area 803.2703 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16115190 652.74963476 -1434.91078667 -2371.36655543 936.45576877 -0.15086069 -1559.40018841 777.23903651 2.00633282 46.000010107948 46.000010107948 92.000020215896 -49.263730813337 -4.187053345945 -53.450784159281 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 -682.0805 -681.6510 -681.4946 -532.4782 -531.6816 -531.6375 -531.0559 -531.0490 -530.4141 -192.1088 -35.7336 -34.5306 -34.2777 -32.8268 -32.1742 -31.5046 -31.0170 -30.8528 -30.1647 -18.1556 -17.9262 -17.4891 -17.4352 -17.2284 -17.0736 -16.5629 -16.5451 -16.0948 -15.3133 -15.1339 -14.1002 -13.7675 -13.2418 -13.0595 -12.9438 -12.8519 -12.7804 -12.4581 -12.2053 -12.0322 -11.6086 -11.4336 -11.2605 -10.9898 -10.7737 -10.3248 2.9218 3.3214 3.8823 4.2420 4.5256 5.4724 6.0243 6.0393 6.4978 6.7759 7.3110 8.1392 8.9066 9.2819 9.7066 9.7979 10.4092 12.1091 12.8880 13.5572 14.8798 20.7983 21.0266 21.5306 22.4542 22.9676 23.3804 23.6077 23.7314 24.4071 24.7461 25.4297 25.5577 25.6396 26.1603 26.3697 26.8093 27.3267 27.7586 28.0516 28.7083 29.7226 30.1629 30.5245 31.0541 31.2272 31.3955 31.5288 31.8258 32.0112 32.1312 32.4072 32.6070 32.7855 33.6493 33.8444 34.2312 34.5571 35.2723 35.7597 35.9422 36.4955 36.8554 37.7891 38.4771 39.4886 39.5819 41.0491 42.5870 44.7543 45.5916 45.8181 46.2645 46.5421 46.5808 46.9096 47.1605 47.1877 47.4080 47.4712 47.7649 47.8240 47.8579 48.0728 48.5253 48.8104 48.8684 48.8996 49.2219 49.4514 49.7143 50.4230 51.4630 52.1637 52.3863 52.6560 54.1390 56.4457 62.7615 64.5078 64.7154 64.9634 65.5166 65.9394 67.2845 67.8969 70.3397 71.7813 72.0685 72.2539 73.0011 73.8202 76.1033 77.7691 79.0697 79.6371 83.2319 86.7207 88.8544 88.9143 270.7255 687.5982 688.2837 690.9276 694.1198 696.1769 697.9322 889.7497 890.7753 898.5030 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 0.706474 -0.399405 -0.402676 -0.434175 -0.760267 0.530832 0.527262 0.503714 0.486195 0.487486 -0.836153 0.534322 -0.900781 0.510487 0.536428 0.511475 -0.860071 0.480671 -0.844877 0.504081 -0.856216 0.487256 0.487939 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 4.2935 9.3994 9.4027 9.4342 8.7603 0.4692 0.4727 0.4963 0.5138 0.5125 8.8362 0.4657 8.9008 0.4895 0.4636 0.4885 8.8601 0.5193 8.8449 0.4959 8.8562 0.5127 0.5121 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 0.7065 -0.3994 -0.4027 -0.4342 -0.7603 0.5308 0.5273 0.5037 0.4862 0.4875 -0.8362 0.5343 -0.9008 0.5105 0.5364 0.5115 -0.8601 0.4807 -0.8449 0.5041 -0.8562 0.4873 0.4879 3.6458 0.9998 0.9950 0.9734 1.8886 0.7408 0.7119 0.7368 0.7489 0.7472 1.7911 0.7379 1.6916 0.7657 0.7243 0.7659 1.7205 0.7643 1.7573 0.7324 1.7257 0.7475 0.7428 3.6458 0.9998 0.9950 0.9734 1.8886 0.7408 0.7119 0.7368 0.7489 0.7472 1.7911 0.7379 1.6916 0.7657 0.7243 0.7659 1.7205 0.7643 1.7573 0.7324 1.7257 0.7475 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9668 0.9222 0.7746 0.9139 0.1550 0.2049 0.7321 0.5290 0.7107 0.7246 0.7495 0.7478 0.5780 0.4508 0.5519 0.5486 0.2141 0.2746 0.2152 0.7366 0.7322 0.7480 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007500410 -782.098890956716 -5.79291 5.47642 -0.31649 9.25859 -7.97235 1.28624 2.04089 -1.71728 0.32361 1.36357 3.46591 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:.0928,-.9819,-.1712;.5269,-2.2536,.1888;.3423,-.0852,.8679;.8739,-.5764,-1.3167;-1.3181,-.9416,-.4875;-2.0929,.3447,-.5199;3.5949,-1.8419,-1.2328;2.9989,-.1831,1.6416;-1.6212,2.7685,1.8893;-5.5314,1.3909,.1573;3.4049,-.8975,-1.1131;2.4224,-.7782,-1.2515;-2.6104,1.2327,-.4934;-2.0837,1.8627,.1155;3.6199,-.6281,-.0794;-3.5262,1.0589,-.0701;-1.2028,2.7316,1.0209;-.4147,2.1917,1.1575;3.855,-.2694,1.2004;4.2366,.6188,1.2149;-4.8893,.7949,.5606;-5.1748,-.0867,.2932;-1.5619,-1.5107,-1.2261; 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 652.6780445774 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 2.027e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0928,-.9819,-.1712;.5269,-2.2536,.1888;.3423,-.0852,.8679;.8739,-.5764,-1.3167;-1.3181,-.9416,-.4875;-2.0929,.3447,-.5199;3.5949,-1.8419,-1.2328;2.9989,-.1831,1.6416;-1.6212,2.7685,1.8893;-5.5314,1.3909,.1573;3.4049,-.8975,-1.1131;2.4224,-.7782,-1.2515;-2.6104,1.2327,-.4934;-2.0837,1.8627,.1155;3.6199,-.6281,-.0794;-3.5262,1.0589,-.0701;-1.2028,2.7316,1.0209;-.4147,2.1917,1.1575;3.855,-.2694,1.2004;4.2366,.6188,1.2149;-4.8893,.7949,.5606;-5.1748,-.0867,.2932;-1.5619,-1.5107,-1.2261; 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 1636 GEPOL Volume 1056.9228 GEPOL Surface-area 803.3323 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16119464 652.67804458 -1434.83923922 -2371.22722501 936.38798579 -0.15086051 -1559.40084972 777.23965508 2.00633207 46.000010459851 46.000010459851 92.000020919703 -49.263679965847 -4.187059569517 -53.450739535364 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 -682.0722 -681.6602 -681.4957 -532.4838 -531.6833 -531.6458 -531.0536 -531.0479 -530.4129 -192.1090 -35.7332 -34.5311 -34.2801 -32.8272 -32.1757 -31.5057 -31.0167 -30.8526 -30.1637 -18.1576 -17.9264 -17.4907 -17.4353 -17.2282 -17.0750 -16.5628 -16.5455 -16.0936 -15.3140 -15.1352 -14.1014 -13.7682 -13.2409 -13.0595 -12.9428 -12.8517 -12.7813 -12.4576 -12.2064 -12.0347 -11.6104 -11.4356 -11.2582 -10.9902 -10.7747 -10.3243 2.9216 3.3218 3.8820 4.2419 4.5261 5.4705 6.0241 6.0396 6.4999 6.7765 7.3101 8.1384 8.9062 9.2801 9.7093 9.7924 10.4121 12.1078 12.8879 13.5569 14.8770 20.7975 21.0230 21.5256 22.4534 22.9646 23.3764 23.6079 23.7350 24.4085 24.7435 25.4314 25.5569 25.6381 26.1587 26.3710 26.8066 27.3270 27.7580 28.0530 28.7094 29.7217 30.1644 30.5237 31.0584 31.2236 31.3965 31.5301 31.8235 32.0127 32.1308 32.4058 32.6035 32.7853 33.6503 33.8403 34.2299 34.5550 35.2740 35.7537 35.9411 36.4908 36.8501 37.7822 38.4715 39.4892 39.5869 41.0464 42.6018 44.7586 45.5881 45.8175 46.2624 46.5372 46.5816 46.9064 47.1609 47.1879 47.4072 47.4704 47.7633 47.8244 47.8580 48.0708 48.5270 48.8155 48.8700 48.8944 49.2185 49.4477 49.7129 50.4200 51.4655 52.1610 52.3873 52.6582 54.1389 56.4408 62.7542 64.5053 64.7188 64.9703 65.5162 65.9468 67.2809 67.8996 70.3371 71.7761 72.0677 72.2505 73.0012 73.8208 76.1261 77.7780 79.0601 79.6458 83.2302 86.7215 88.8528 88.9074 270.7233 687.5970 688.2762 690.9328 694.1213 696.1686 697.9345 889.7541 890.7724 898.5000 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 0.706502 -0.399323 -0.402629 -0.434225 -0.760239 0.530788 0.527218 0.503771 0.486220 0.487469 -0.836278 0.534311 -0.900788 0.510563 0.536438 0.511479 -0.860056 0.480675 -0.844925 0.504080 -0.856227 0.487240 0.487936 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 4.2935 9.3993 9.4026 9.4342 8.7602 0.4692 0.4728 0.4962 0.5138 0.5125 8.8363 0.4657 8.9008 0.4894 0.4636 0.4885 8.8601 0.5193 8.8449 0.4959 8.8562 0.5128 0.5121 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 0.7065 -0.3993 -0.4026 -0.4342 -0.7602 0.5308 0.5272 0.5038 0.4862 0.4875 -0.8363 0.5343 -0.9008 0.5106 0.5364 0.5115 -0.8601 0.4807 -0.8449 0.5041 -0.8562 0.4872 0.4879 3.6457 0.9999 0.9951 0.9732 1.8887 0.7409 0.7120 0.7367 0.7488 0.7473 1.7910 0.7378 1.6915 0.7656 0.7242 0.7659 1.7205 0.7642 1.7572 0.7324 1.7256 0.7475 0.7428 3.6457 0.9999 0.9951 0.9732 1.8887 0.7409 0.7120 0.7367 0.7488 0.7473 1.7910 0.7378 1.6915 0.7656 0.7242 0.7659 1.7205 0.7642 1.7572 0.7324 1.7256 0.7475 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9670 0.9224 0.7742 0.9139 0.1552 0.2049 0.7321 0.5291 0.7108 0.7246 0.7494 0.7478 0.5778 0.4508 0.5518 0.5487 0.2141 0.2746 0.2151 0.7366 0.7322 0.7480 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007498188 -782.098946375691 -5.78957 5.47395 -0.31562 9.27530 -7.98371 1.29159 2.02792 -1.70545 0.32247 1.36814 3.47754 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:.0924,-.9842,-.1683;.5263,-2.2564,.1899;.343,-.0885,.8712;.8733,-.578,-1.314;-1.3186,-.943,-.4843;-2.0934,.3436,-.5181;3.5935,-1.8411,-1.2334;3.0035,-.1795,1.6401;-1.6236,2.7647,1.8911;-5.5328,1.3951,.1526;3.4039,-.8965,-1.1145;2.4209,-.777,-1.2506;-2.6098,1.2323,-.493;-2.0831,1.8619,.1164;3.6223,-.625,-.082;-3.5266,1.0605,-.0712;-1.2031,2.7292,1.0236;-.4159,2.1879,1.1608;3.8591,-.2676,1.198;4.2421,.62,1.211;-4.8919,.7981,.5564;-5.1775,-.0829,.2871;-1.5629,-1.5125,-1.2225; 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 652.5886410056 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 2.028e-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 0.010 sec Total time needed 0.017 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:.0924,-.9842,-.1683;.5263,-2.2564,.1899;.343,-.0885,.8712;.8733,-.578,-1.314;-1.3186,-.943,-.4843;-2.0934,.3436,-.5181;3.5935,-1.8411,-1.2334;3.0035,-.1795,1.6401;-1.6236,2.7647,1.8911;-5.5328,1.3951,.1526;3.4039,-.8965,-1.1145;2.4209,-.777,-1.2506;-2.6098,1.2323,-.493;-2.0831,1.8619,.1164;3.6223,-.625,-.082;-3.5266,1.0605,-.0712;-1.2031,2.7292,1.0236;-.4159,2.1879,1.1608;3.8591,-.2676,1.198;4.2421,.62,1.211;-4.8919,.7981,.5564;-5.1775,-.0829,.2871;-1.5629,-1.5125,-1.2225; 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 1637 GEPOL Volume 1056.9456 GEPOL Surface-area 803.4421 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16115561 652.58864101 -1434.74979662 -2371.04789264 936.29809602 -0.15091833 -1559.39960720 777.23845159 2.00633358 46.000010172097 46.000010172097 92.000020344194 -49.263656020853 -4.187054257667 -53.450710278520 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 -682.0800 -681.6553 -681.4962 -532.4747 -531.6820 -531.6383 -531.0558 -531.0509 -530.4135 -192.1098 -35.7346 -34.5325 -34.2806 -32.8214 -32.1752 -31.5019 -31.0181 -30.8537 -30.1634 -18.1568 -17.9228 -17.4909 -17.4336 -17.2261 -17.0719 -16.5639 -16.5471 -16.0942 -15.3145 -15.1355 -14.1002 -13.7673 -13.2402 -13.0612 -12.9443 -12.8483 -12.7816 -12.4581 -12.2071 -12.0345 -11.6109 -11.4321 -11.2587 -10.9911 -10.7754 -10.3244 2.9217 3.3211 3.8820 4.2427 4.5261 5.4700 6.0241 6.0400 6.5018 6.7764 7.3083 8.1386 8.9070 9.2749 9.7067 9.7964 10.4099 12.1024 12.8884 13.5575 14.8760 20.7974 21.0234 21.5246 22.4535 22.9654 23.3762 23.6041 23.7336 24.4109 24.7469 25.4305 25.5573 25.6376 26.1559 26.3720 26.8084 27.3285 27.7574 28.0530 28.7077 29.7209 30.1625 30.5264 31.0603 31.2236 31.3956 31.5289 31.8225 32.0136 32.1296 32.4047 32.5983 32.7835 33.6509 33.8381 34.2309 34.5575 35.2778 35.7519 35.9426 36.4901 36.8452 37.7804 38.4708 39.4952 39.5849 41.0459 42.6154 44.7570 45.5906 45.8199 46.2649 46.5390 46.5824 46.9081 47.1613 47.1886 47.4103 47.4697 47.7630 47.8236 47.8576 48.0714 48.5242 48.8132 48.8685 48.8951 49.2189 49.4453 49.7105 50.4159 51.4650 52.1573 52.3878 52.6594 54.1392 56.4368 62.7510 64.5040 64.7168 64.9686 65.5107 65.9496 67.2762 67.8983 70.3329 71.7757 72.0697 72.2500 72.9965 73.8195 76.1521 77.7710 79.0557 79.6581 83.2314 86.7126 88.8562 88.9074 270.7204 687.5957 688.2851 690.9305 694.1194 696.1663 697.9323 889.7520 890.7762 898.4953 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 0.706529 -0.399249 -0.402486 -0.434376 -0.760198 0.530755 0.527170 0.503777 0.486244 0.487466 -0.836374 0.534331 -0.900737 0.510548 0.536382 0.511469 -0.860043 0.480713 -0.844882 0.504043 -0.856256 0.487233 0.487943 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 4.2935 9.3992 9.4025 9.4344 8.7602 0.4692 0.4728 0.4962 0.5138 0.5125 8.8364 0.4657 8.9007 0.4895 0.4636 0.4885 8.8600 0.5193 8.8449 0.4960 8.8563 0.5128 0.5121 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 0.7065 -0.3992 -0.4025 -0.4344 -0.7602 0.5308 0.5272 0.5038 0.4862 0.4875 -0.8364 0.5343 -0.9007 0.5105 0.5364 0.5115 -0.8600 0.4807 -0.8449 0.5040 -0.8563 0.4872 0.4879 3.6456 1.0000 0.9953 0.9730 1.8887 0.7409 0.7120 0.7367 0.7488 0.7473 1.7908 0.7378 1.6916 0.7656 0.7243 0.7659 1.7206 0.7642 1.7573 0.7324 1.7256 0.7475 0.7428 3.6456 1.0000 0.9953 0.9730 1.8887 0.7409 0.7120 0.7367 0.7488 0.7473 1.7908 0.7378 1.6916 0.7656 0.7243 0.7659 1.7206 0.7642 1.7573 0.7324 1.7256 0.7475 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9671 0.9227 0.7737 0.9140 0.1555 0.2049 0.7321 0.5292 0.7108 0.7247 0.7494 0.7478 0.5775 0.4509 0.5517 0.5487 0.2142 0.2746 0.2151 0.7365 0.7322 0.7480 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007496358 -782.098915557382 -5.78791 5.47105 -0.31685 9.29845 -7.99707 1.30138 2.00531 -1.68962 0.31568 1.37609 3.49775 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:.0914,-.9879,-.1638;.5248,-2.2607,.1922;.3436,-.0938,.8765;.8723,-.5807,-1.3096;-1.3196,-.9454,-.4793;-2.0931,.3425,-.5162;3.5956,-1.8376,-1.2377;3.0127,-.1765,1.6394;-1.6254,2.7598,1.8958;-5.5346,1.4027,.1424;3.4023,-.894,-1.1166;2.418,-.7787,-1.2484;-2.6088,1.2314,-.4926;-2.0836,1.8595,.1199;3.6247,-.6225,-.0849;-3.5276,1.0607,-.0748;-1.2042,2.7246,1.0287;-.4172,2.1832,1.1662;3.8668,-.2634,1.1937;4.2477,.6252,1.2033;-4.8963,.8045,.5485;-5.1838,-.0761,.2802;-1.5647,-1.5157,-1.2166; 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 652.4301452548 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 2.028e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 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:.0914,-.9879,-.1638;.5248,-2.2607,.1922;.3436,-.0938,.8765;.8723,-.5807,-1.3096;-1.3196,-.9454,-.4793;-2.0931,.3425,-.5162;3.5956,-1.8376,-1.2377;3.0127,-.1765,1.6394;-1.6254,2.7598,1.8958;-5.5346,1.4027,.1424;3.4023,-.894,-1.1166;2.418,-.7787,-1.2484;-2.6088,1.2314,-.4926;-2.0836,1.8595,.1199;3.6247,-.6225,-.0849;-3.5276,1.0607,-.0748;-1.2042,2.7246,1.0287;-.4172,2.1832,1.1662;3.8668,-.2634,1.1937;4.2477,.6252,1.2033;-4.8963,.8045,.5485;-5.1838,-.0761,.2802;-1.5647,-1.5157,-1.2166; 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 1637 GEPOL Volume 1056.9561 GEPOL Surface-area 803.5600 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16114654 652.43014525 -1434.59129180 -2370.73679914 936.14550735 -0.15095696 -1559.39980237 777.23865583 2.00633331 46.000009022708 46.000009022708 92.000018045416 -49.263640627914 -4.187059949742 -53.450700577656 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 -682.0746 -681.6599 -681.4972 -532.4730 -531.6848 -531.6433 -531.0523 -531.0515 -530.4142 -192.1106 -35.7351 -34.5328 -34.2825 -32.8180 -32.1765 -31.5020 -31.0178 -30.8536 -30.1639 -18.1579 -17.9215 -17.4940 -17.4325 -17.2247 -17.0725 -16.5632 -16.5484 -16.0940 -15.3139 -15.1363 -14.0984 -13.7676 -13.2397 -13.0615 -12.9442 -12.8477 -12.7829 -12.4580 -12.2071 -12.0356 -11.6118 -11.4328 -11.2589 -10.9909 -10.7758 -10.3252 2.9215 3.3207 3.8818 4.2421 4.5255 5.4685 6.0229 6.0405 6.5059 6.7765 7.3037 8.1387 8.9055 9.2734 9.7071 9.8013 10.4119 12.0970 12.8873 13.5598 14.8760 20.7969 21.0239 21.5300 22.4537 22.9630 23.3698 23.5957 23.7342 24.4130 24.7470 25.4301 25.5564 25.6358 26.1541 26.3737 26.8049 27.3273 27.7561 28.0469 28.7054 29.7193 30.1621 30.5296 31.0552 31.2189 31.3915 31.5302 31.8165 32.0177 32.1290 32.4059 32.5954 32.7829 33.6526 33.8306 34.2283 34.5600 35.2820 35.7472 35.9450 36.4852 36.8343 37.7753 38.4691 39.4960 39.5821 41.0419 42.6406 44.7532 45.5935 45.8240 46.2665 46.5377 46.5824 46.9107 47.1618 47.1886 47.4108 47.4701 47.7629 47.8245 47.8593 48.0714 48.5212 48.8145 48.8675 48.8972 49.2161 49.4404 49.7078 50.4134 51.4641 52.1532 52.3869 52.6596 54.1437 56.4318 62.7467 64.4991 64.7185 64.9722 65.5030 65.9554 67.2822 67.9090 70.3304 71.7699 72.0701 72.2481 72.9945 73.8201 76.1795 77.7746 79.0485 79.6805 83.2333 86.7026 88.8591 88.9072 270.7142 687.5952 688.2862 690.9313 694.1162 696.1718 697.9300 889.7582 890.7797 898.4879 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 0.706528 -0.399163 -0.402325 -0.434543 -0.760128 0.530730 0.527120 0.503790 0.486283 0.487452 -0.836613 0.534425 -0.900725 0.510587 0.536325 0.511447 -0.859992 0.480754 -0.844901 0.504054 -0.856262 0.487209 0.487951 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 4.2935 9.3992 9.4023 9.4345 8.7601 0.4693 0.4729 0.4962 0.5137 0.5125 8.8366 0.4656 8.9007 0.4894 0.4637 0.4886 8.8600 0.5192 8.8449 0.4959 8.8563 0.5128 0.5120 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 0.7065 -0.3992 -0.4023 -0.4345 -0.7601 0.5307 0.5271 0.5038 0.4863 0.4875 -0.8366 0.5344 -0.9007 0.5106 0.5363 0.5114 -0.8600 0.4808 -0.8449 0.5041 -0.8563 0.4872 0.4880 3.6456 1.0002 0.9955 0.9727 1.8888 0.7410 0.7121 0.7366 0.7488 0.7473 1.7905 0.7377 1.6916 0.7655 0.7244 0.7659 1.7206 0.7642 1.7573 0.7324 1.7256 0.7475 0.7428 3.6456 1.0001 0.9955 0.9727 1.8888 0.7410 0.7121 0.7366 0.7488 0.7473 1.7905 0.7377 1.6916 0.7655 0.7244 0.7659 1.7206 0.7642 1.7573 0.7324 1.7256 0.7475 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.9231 0.7731 0.9142 0.1558 0.2048 0.7321 0.5293 0.7109 0.7248 0.7494 0.7479 0.5770 0.4509 0.5515 0.5488 0.2143 0.2746 0.2150 0.7365 0.7322 0.7480 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007491866 -782.098928350622 -5.78134 5.46494 -0.31640 9.33168 -8.02097 1.31071 1.96860 -1.66350 0.30510 1.38245 3.51390 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:.0914,-.9879,-.1638;.5248,-2.2607,.1922;.3436,-.0938,.8765;.8723,-.5807,-1.3096;-1.3196,-.9454,-.4793;-2.0931,.3425,-.5162;3.5956,-1.8376,-1.2377;3.0127,-.1765,1.6394;-1.6254,2.7598,1.8958;-5.5346,1.4027,.1424;3.4023,-.894,-1.1166;2.418,-.7787,-1.2484;-2.6088,1.2314,-.4926;-2.0836,1.8595,.1199;3.6247,-.6225,-.0849;-3.5276,1.0607,-.0748;-1.2042,2.7246,1.0287;-.4172,2.1832,1.1662;3.8668,-.2634,1.1937;4.2477,.6252,1.2033;-4.8963,.8045,.5485;-5.1838,-.0761,.2802;-1.5647,-1.5157,-1.2166; 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 652.4301452548 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 2.028e-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 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0914,-.9879,-.1638;.5248,-2.2607,.1922;.3436,-.0938,.8765;.8723,-.5807,-1.3096;-1.3196,-.9454,-.4793;-2.0931,.3425,-.5162;3.5956,-1.8376,-1.2377;3.0127,-.1765,1.6394;-1.6254,2.7598,1.8958;-5.5346,1.4027,.1424;3.4023,-.894,-1.1166;2.418,-.7787,-1.2484;-2.6088,1.2314,-.4926;-2.0836,1.8595,.1199;3.6247,-.6225,-.0849;-3.5276,1.0607,-.0748;-1.2042,2.7246,1.0287;-.4172,2.1832,1.1662;3.8668,-.2634,1.1937;4.2477,.6252,1.2033;-4.8963,.8045,.5485;-5.1838,-.0761,.2802;-1.5647,-1.5157,-1.2166; 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 1637 GEPOL Volume 1056.9561 GEPOL Surface-area 803.5600 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16117439 652.43014525 -1434.59131965 -2370.73681819 936.14549854 -0.15094633 -1559.39994877 777.23877438 2.00633319 46.000009018164 46.000009018164 92.000018036328 -49.263613929190 -4.187060373005 -53.450674302195 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0795 -681.6574 -681.4965 -532.4778 -531.6825 -531.6417 -531.0534 -531.0507 -530.4153 -192.1111 -35.7358 -34.5336 -34.2823 -32.8192 -32.1759 -31.5017 -31.0179 -30.8536 -30.1645 -18.1592 -17.9219 -17.4934 -17.4326 -17.2248 -17.0721 -16.5634 -16.5484 -16.0946 -15.3145 -15.1366 -14.0989 -13.7675 -13.2401 -13.0620 -12.9440 -12.8482 -12.7829 -12.4579 -12.2075 -12.0354 -11.6119 -11.4327 -11.2593 -10.9911 -10.7757 -10.3256 2.9215 3.3207 3.8818 4.2420 4.5254 5.4685 6.0229 6.0405 6.5053 6.7765 7.3035 8.1384 8.9053 9.2733 9.7074 9.8008 10.4114 12.0965 12.8869 13.5594 14.8758 20.7969 21.0237 21.5298 22.4538 22.9630 23.3697 23.5955 23.7342 24.4130 24.7469 25.4297 25.5565 25.6358 26.1540 26.3737 26.8049 27.3272 27.7559 28.0468 28.7054 29.7191 30.1622 30.5291 31.0550 31.2189 31.3915 31.5301 31.8165 32.0174 32.1290 32.4057 32.5950 32.7825 33.6524 33.8304 34.2282 34.5597 35.2817 35.7471 35.9450 36.4850 36.8344 37.7752 38.4686 39.4961 39.5821 41.0418 42.6398 44.7529 45.5930 45.8232 46.2665 46.5380 46.5825 46.9108 47.1619 47.1884 47.4108 47.4701 47.7628 47.8244 47.8592 48.0712 48.5209 48.8146 48.8673 48.8969 49.2159 49.4401 49.7080 50.4132 51.4638 52.1530 52.3869 52.6594 54.1437 56.4315 62.7462 64.4993 64.7185 64.9721 65.5025 65.9549 67.2818 67.9084 70.3300 71.7702 72.0700 72.2481 72.9944 73.8200 76.1786 77.7751 79.0486 79.6799 83.2328 86.7017 88.8588 88.9071 270.7137 687.5953 688.2859 690.9312 694.1154 696.1695 697.9315 889.7556 890.7808 898.4879 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 0.706510 -0.399135 -0.402244 -0.434640 -0.760091 0.530702 0.527118 0.503774 0.486302 0.487450 -0.836705 0.534444 -0.900704 0.510599 0.536316 0.511475 -0.859998 0.480759 -0.844859 0.504049 -0.856277 0.487196 0.487958 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 4.2935 9.3991 9.4022 9.4346 8.7601 0.4693 0.4729 0.4962 0.5137 0.5126 8.8367 0.4656 8.9007 0.4894 0.4637 0.4885 8.8600 0.5192 8.8449 0.4960 8.8563 0.5128 0.5120 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 0.7065 -0.3991 -0.4022 -0.4346 -0.7601 0.5307 0.5271 0.5038 0.4863 0.4874 -0.8367 0.5344 -0.9007 0.5106 0.5363 0.5115 -0.8600 0.4808 -0.8449 0.5040 -0.8563 0.4872 0.4880 3.6456 1.0002 0.9956 0.9725 1.8889 0.7410 0.7121 0.7366 0.7488 0.7473 1.7903 0.7376 1.6916 0.7654 0.7244 0.7659 1.7206 0.7642 1.7574 0.7324 1.7255 0.7476 0.7428 3.6456 1.0002 0.9956 0.9725 1.8889 0.7410 0.7121 0.7366 0.7488 0.7473 1.7903 0.7376 1.6916 0.7654 0.7244 0.7659 1.7206 0.7642 1.7574 0.7324 1.7255 0.7476 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.9233 0.7728 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