Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1432,1.2619,-.6966;-.2186,.5613,-1.943;-.0521,2.633,-1.0065;-1.3385,1.0194,-.0164;.9499,.8107,.1152;-.8669,-1.3555,-1.8871;-1.8586,-2.5047,-.314;1.6852,-2.9882,-1.2702;2.3376,-2.4156,-1.7511;-.6185,-2.4266,2.3088;.2523,-2.1663,1.8043;2.0374,-3.8835,-1.2952;-1.375,-2.4907,1.581;-.9579,-2.3092,-1.7753;-.0449,-2.6185,-1.6173;-2.3502,-2.6202,.5345;-2.9777,-1.8589,.5892;1.6121,.1261,-4.1697;1.2169,-.0455,-5.0302;.8799,.1228,-3.5396;3.3779,-1.3565,-2.5282;3.5076,-.6028,-1.9259;2.8217,-.984,-3.2338;1.4554,-1.7238,1.0925;1.2399,-.8243,.7661;1.5661,-2.2606,.2731;-1.8676,2.9651,2.4768;-.9846,2.5549,2.5783;-1.9508,3.1125,1.5297;-3.3191,.7479,2.9936;-4.0129,.9716,3.6226;-2.861,1.5992,2.785;-4.0592,-.5311,.6731;-3.8416,-.0754,1.5128;-3.7065,.0501,-.0087;-1.0275,-.4792,3.8822;-1.9058,-.1012,3.6613;-.3963,.1961,3.5628;.5145,1.5454,2.715;.7477,1.292,1.7939;1.2986,1.9728,3.0751;2.5146,2.5976,-3.154;2.1977,1.831,-3.6657;1.7189,2.9648,-2.7544;3.3628,1.085,-1.0599;4.052,1.5224,-.5498;1.8411,.9695,-.2737;3.1484,1.6885,-1.8095;-.8242,-1.6479,2.9489; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2105.5273119071 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.935e-02 Time for diagonalization 0.027 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 0.050 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1432,1.2619,-.6966;-.2186,.5613,-1.943;-.0521,2.633,-1.0065;-1.3385,1.0194,-.0164;.9499,.8107,.1152;-.8669,-1.3555,-1.8871;-1.8586,-2.5047,-.314;1.6852,-2.9882,-1.2702;2.3376,-2.4156,-1.7511;-.6185,-2.4266,2.3088;.2523,-2.1663,1.8043;2.0374,-3.8835,-1.2952;-1.375,-2.4907,1.581;-.9579,-2.3092,-1.7753;-.0449,-2.6185,-1.6173;-2.3502,-2.6202,.5345;-2.9777,-1.8589,.5892;1.6121,.1261,-4.1697;1.2169,-.0455,-5.0302;.8799,.1228,-3.5396;3.3779,-1.3565,-2.5282;3.5076,-.6028,-1.9259;2.8217,-.984,-3.2338;1.4554,-1.7238,1.0925;1.2399,-.8243,.7661;1.5661,-2.2606,.2731;-1.8676,2.9651,2.4768;-.9846,2.5549,2.5783;-1.9508,3.1125,1.5297;-3.3191,.7479,2.9936;-4.0129,.9716,3.6226;-2.861,1.5992,2.785;-4.0592,-.5311,.6731;-3.8416,-.0754,1.5128;-3.7065,.0501,-.0087;-1.0275,-.4792,3.8822;-1.9058,-.1012,3.6613;-.3963,.1961,3.5628;.5145,1.5454,2.715;.7477,1.292,1.7939;1.2986,1.9728,3.0751;2.5146,2.5976,-3.154;2.1977,1.831,-3.6657;1.7189,2.9648,-2.7544;3.3628,1.085,-1.0599;4.052,1.5224,-.5498;1.8411,.9695,-.2737;3.1484,1.6885,-1.8095;-.8242,-1.6479,2.9489; 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 3453 GEPOL Volume 2045.1290 GEPOL Surface-area 1491.3029 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1468.36111400 2105.52731191 -3573.88842590 -6231.60412983 2657.71570393 -0.10540687 -2927.49487713 1459.13376314 2.00632386 91.000258411674 91.000258411674 182.000516823349 -94.327740309615 -8.222321395389 -102.550061705005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.5263 48.5493 48.5844 48.6245 48.6991 48.7147 48.7636 48.7883 48.8126 48.9892 49.0478 49.1000 49.1947 49.2566 49.3944 49.4631 49.5973 49.9086 50.1936 50.3007 50.5873 50.9528 51.0683 51.6438 51.8736 52.1741 52.7219 53.0733 53.0817 53.2407 53.6274 53.7023 53.9398 54.1476 54.2269 54.6507 54.8671 55.2360 56.0157 56.3511 56.6798 57.9197 63.9308 66.3956 66.9503 67.2652 67.8033 67.9641 68.0631 68.3694 68.8480 69.0771 69.1445 69.3886 69.6701 69.7897 70.0637 70.5372 72.1848 72.6070 73.0630 73.4287 73.6936 74.1383 74.2615 74.3819 74.4474 74.6781 74.7977 74.8605 75.3380 75.6333 76.0999 76.4664 77.0987 79.1441 79.9783 85.7365 87.2754 89.1052 89.5898 271.1760 687.0923 687.8132 690.0725 690.5540 691.2946 692.6076 693.8010 693.9313 694.7600 695.6194 695.9579 696.6491 696.9625 697.5029 699.0850 890.6846 891.5596 899.1592 -0.0000000 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.678103 -0.425293 -0.416674 -0.409482 -0.795604 0.460740 0.465623 -0.900073 0.476126 -0.926611 0.500604 0.472561 0.501294 -0.928359 0.463136 -0.953354 0.465954 -0.873091 0.478708 0.471887 -0.927506 0.457774 0.458405 -0.949555 0.473670 0.470898 -0.907968 0.465564 0.464583 -0.893399 0.473074 0.472135 -0.911372 0.466393 0.457384 -0.934443 0.466842 0.465736 -0.897809 0.490988 0.472000 -0.901345 0.461964 0.462361 -0.894006 0.473302 0.489670 0.470011 0.498450 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3219 9.4253 9.4167 9.4095 8.7956 0.5393 0.5344 8.9001 0.5239 8.9266 0.4994 0.5274 0.4987 8.9284 0.5369 8.9534 0.5340 8.8731 0.5213 0.5281 8.9275 0.5422 0.5416 8.9496 0.5263 0.5291 8.9080 0.5344 0.5354 8.8934 0.5269 0.5279 8.9114 0.5336 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0.7554 0.7076 0.1081 0.1159 0.7016 0.7012 0.1085 0.6587 0.6492 0.6750 0.7628 0.1682 0.1281 0.7596 0.6296 0.1339 0.1396 0.6707 0.7663 0.6661 0.6806 0.2361 0.1216 0.6355 0.7607 0.6910 0.7563 0.1620 0.7590 0.1508 0.6376 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023261057 -1468.211940306055 5.29652 -3.36102 1.93550 -10.76191 12.25389 1.49198 6.77571 -7.46910 -0.69339 2.54026 6.45684 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1447,1.2595,-.6938;-.2146,.5597,-1.9426;-.0591,2.631,-1.0025;-1.3395,1.008,-.0139;.9509,.8118,.1198;-.8645,-1.3595,-1.887;-1.8603,-2.5047,-.314;1.6854,-2.9891,-1.2698;2.3332,-2.417,-1.758;-.6177,-2.4247,2.3066;.2532,-2.1641,1.8017;2.038,-3.8843,-1.2956;-1.3753,-2.4882,1.58;-.9583,-2.313,-1.7754;-.045,-2.6233,-1.6202;-2.3515,-2.6191,.5351;-2.979,-1.8577,.5878;1.6141,.128,-4.1727;1.2136,-.0464,-5.0305;.8838,.1219,-3.5404;3.3774,-1.3584,-2.53;3.508,-.6046,-1.928;2.8219,-.9832,-3.2351;1.4578,-1.7233,1.0931;1.2458,-.8233,.7669;1.5693,-2.2593,.2736;-1.8673,2.9642,2.4773;-.9845,2.555,2.5823;-1.9474,3.1109,1.5296;-3.3209,.7479,2.992;-4.0138,.971,3.6222;-2.8623,1.5993,2.7847;-4.06,-.5279,.6723;-3.8421,-.0702,1.5109;-3.7043,.0508,-.0095;-1.029,-.4783,3.8809;-1.9074,-.1008,3.6593;-.3985,.1988,3.5639;.5154,1.5469,2.719;.7513,1.2967,1.7986;1.296,1.9763,3.0831;2.5148,2.5986,-3.1542;2.198,1.8324,-3.6668;1.7177,2.9628,-2.7547;3.3624,1.0832,-1.061;4.0541,1.521,-.5547;1.8408,.9746,-.2701;3.1443,1.6885,-1.8079;-.8233,-1.6466,2.9477; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2105.3487911965 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.942e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.053 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1447,1.2595,-.6938;-.2146,.5597,-1.9426;-.0591,2.631,-1.0025;-1.3395,1.008,-.0139;.9509,.8118,.1198;-.8645,-1.3595,-1.887;-1.8603,-2.5047,-.314;1.6854,-2.9891,-1.2698;2.3332,-2.417,-1.758;-.6177,-2.4247,2.3066;.2532,-2.1641,1.8017;2.038,-3.8843,-1.2956;-1.3753,-2.4882,1.58;-.9583,-2.313,-1.7754;-.045,-2.6233,-1.6202;-2.3515,-2.6191,.5351;-2.979,-1.8577,.5878;1.6141,.128,-4.1727;1.2136,-.0464,-5.0305;.8838,.1219,-3.5404;3.3774,-1.3584,-2.53;3.508,-.6046,-1.928;2.8219,-.9832,-3.2351;1.4578,-1.7233,1.0931;1.2458,-.8233,.7669;1.5693,-2.2593,.2736;-1.8673,2.9642,2.4773;-.9845,2.555,2.5823;-1.9474,3.1109,1.5296;-3.3209,.7479,2.992;-4.0138,.971,3.6222;-2.8623,1.5993,2.7847;-4.06,-.5279,.6723;-3.8421,-.0702,1.5109;-3.7043,.0508,-.0095;-1.029,-.4783,3.8809;-1.9074,-.1008,3.6593;-.3985,.1988,3.5639;.5154,1.5469,2.719;.7513,1.2967,1.7986;1.296,1.9763,3.0831;2.5148,2.5986,-3.1542;2.198,1.8324,-3.6668;1.7177,2.9628,-2.7547;3.3624,1.0832,-1.061;4.0541,1.521,-.5547;1.8408,.9746,-.2701;3.1443,1.6885,-1.8079;-.8233,-1.6466,2.9477; 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 3452 GEPOL Volume 2045.7697 GEPOL Surface-area 1491.8209 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36106441 2105.34879120 -3573.70985560 -6231.24917425 2657.53931865 -0.10545457 -2927.48815808 1459.12709368 2.00632842 91.000251549749 91.000251549749 182.000503099498 -94.326906879007 -8.222156054446 -102.549062933453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.680572 -0.426148 -0.416400 -0.410120 -0.796378 0.460584 0.465624 -0.899970 0.476101 -0.926774 0.500619 0.472537 0.501301 -0.928178 0.463035 -0.953174 0.465857 -0.872936 0.478684 0.471736 -0.927380 0.457683 0.458356 -0.949499 0.473699 0.470878 -0.908017 0.465586 0.464698 -0.893342 0.473138 0.472246 -0.911628 0.466401 0.457244 -0.934505 0.466849 0.465781 -0.897783 0.490874 0.472060 -0.901185 0.461925 0.462367 -0.893953 0.473178 0.489417 0.469874 0.498466 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3194 9.4261 9.4164 9.4101 8.7964 0.5394 0.5344 8.9000 0.5239 8.9268 0.4994 0.5275 0.4987 8.9282 0.5370 8.9532 0.5341 8.8729 0.5213 0.5283 8.9274 0.5423 0.5416 8.9495 0.5263 0.5291 8.9080 0.5344 0.5353 8.8933 0.5269 0.5278 8.9116 0.5336 0.5428 8.9345 0.5332 0.5342 8.8978 0.5091 0.5279 8.9012 0.5381 0.5376 8.8940 0.5268 0.5106 0.5301 0.5015 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6806 -0.4261 -0.4164 -0.4101 -0.7964 0.4606 0.4656 -0.9000 0.4761 -0.9268 0.5006 0.4725 0.5013 -0.9282 0.4630 -0.9532 0.4659 -0.8729 0.4787 0.4717 -0.9274 0.4577 0.4584 -0.9495 0.4737 0.4709 -0.9080 0.4656 0.4647 -0.8933 0.4731 0.4722 -0.9116 0.4664 0.4572 -0.9345 0.4668 0.4658 -0.8978 0.4909 0.4721 -0.9012 0.4619 0.4624 -0.8940 0.4732 0.4894 0.4699 0.4985 3.6865 0.9869 0.9808 0.9851 1.8609 0.7981 0.8111 1.6934 0.7991 1.6436 0.7750 0.7619 0.7735 1.6198 0.8082 1.6052 0.8118 1.7151 0.7570 0.7854 1.6241 0.8094 0.8077 1.6135 0.7982 0.8045 1.6439 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0.2457 0.2629 0.6822 0.6422 0.1682 0.7555 0.7078 0.1082 0.1158 0.7018 0.7012 0.1085 0.6585 0.6493 0.6750 0.7627 0.1681 0.1281 0.7595 0.6295 0.1342 0.1396 0.6705 0.7662 0.6661 0.6805 0.2361 0.1216 0.6357 0.7607 0.6911 0.7565 0.1620 0.7592 0.1505 0.6378 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023257110 -1468.211990613397 5.31055 -3.37099 1.93956 -10.71580 12.22512 1.50932 6.75005 -7.44786 -0.69781 2.55478 6.49373 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1483,1.2542,-.6881;-.2085,.5561,-1.9406;-.0722,2.6261,-.9942;-1.343,.9881,-.0105;.9507,.8129,.1293;-.8612,-1.367,-1.8883;-1.8627,-2.5039,-.3152;1.6855,-2.9905,-1.2735;2.3378,-2.4179,-1.7549;-.6155,-2.42,2.3028;.2566,-2.1602,1.7989;2.0374,-3.886,-1.2981;-1.3741,-2.4845,1.5773;-.9587,-2.3202,-1.7778;-.0454,-2.6312,-1.6216;-2.3527,-2.6164,.5349;-2.9792,-1.8542,.5861;1.6176,.1303,-4.177;1.2116,-.0461,-5.0322;.888,.1231,-3.544;3.3769,-1.3613,-2.5357;3.5068,-.6067,-1.9343;2.8204,-.9846,-3.2395;1.4627,-1.7237,1.0924;1.2539,-.8228,.7677;1.5711,-2.2592,.2724;-1.8665,2.9633,2.4796;-.9838,2.5552,2.5873;-1.9438,3.1099,1.5313;-3.3238,.7481,2.989;-4.016,.9711,3.6199;-2.8643,1.5993,2.7827;-4.0613,-.5222,.6697;-3.843,-.0654,1.5091;-3.7017,.0562,-.01;-1.0316,-.4765,3.8792;-1.9099,-.0992,3.6565;-.4016,.2025,3.565;.5169,1.552,2.7292;.7557,1.3011,1.8105;1.294,1.9829,3.0977;2.5142,2.6005,-3.1537;2.1975,1.8352,-3.6682;1.7146,2.9609,-2.7555;3.3603,1.0806,-1.0623;4.0561,1.5197,-.5627;1.8387,.9805,-.2627;3.1436,1.683,-1.8116;-.8224,-1.6415,2.9434; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2105.0147216390 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.956e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.052 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1483,1.2542,-.6881;-.2085,.5561,-1.9406;-.0722,2.6261,-.9942;-1.343,.9881,-.0105;.9507,.8129,.1293;-.8612,-1.367,-1.8883;-1.8627,-2.5039,-.3152;1.6855,-2.9905,-1.2735;2.3378,-2.4179,-1.7549;-.6155,-2.42,2.3028;.2566,-2.1602,1.7989;2.0374,-3.886,-1.2981;-1.3741,-2.4845,1.5773;-.9587,-2.3202,-1.7778;-.0454,-2.6312,-1.6216;-2.3527,-2.6164,.5349;-2.9792,-1.8542,.5861;1.6176,.1303,-4.177;1.2116,-.0461,-5.0322;.888,.1231,-3.544;3.3769,-1.3613,-2.5357;3.5068,-.6067,-1.9343;2.8204,-.9846,-3.2395;1.4627,-1.7237,1.0924;1.2539,-.8228,.7677;1.5711,-2.2592,.2724;-1.8665,2.9633,2.4796;-.9838,2.5552,2.5873;-1.9438,3.1099,1.5313;-3.3238,.7481,2.989;-4.016,.9711,3.6199;-2.8643,1.5993,2.7827;-4.0613,-.5222,.6697;-3.843,-.0654,1.5091;-3.7017,.0562,-.01;-1.0316,-.4765,3.8792;-1.9099,-.0992,3.6565;-.4016,.2025,3.565;.5169,1.552,2.7292;.7557,1.3011,1.8105;1.294,1.9829,3.0977;2.5142,2.6005,-3.1537;2.1975,1.8352,-3.6682;1.7146,2.9609,-2.7555;3.3603,1.0806,-1.0623;4.0561,1.5197,-.5627;1.8387,.9805,-.2627;3.1436,1.683,-1.8116;-.8224,-1.6415,2.9434; 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 3454 GEPOL Volume 2046.6431 GEPOL Surface-area 1492.4935 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [fuente.ccc.uam.es:2775832] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 0.8s -1468.36094574 2105.01472164 -3573.37566738 -6230.58482734 2657.20915996 -0.10561808 -2927.48102487 1459.12007913 2.00633318 91.000234745347 91.000234745347 182.000469490695 -94.325660473827 -8.221874479017 -102.547534952844 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 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4.7235 4.9781 5.3741 5.5413 6.1412 6.3366 6.5421 7.3350 7.4174 7.5538 7.7962 8.0498 8.3117 8.4482 8.6075 8.7632 8.8731 9.0386 9.1563 9.2404 9.4278 9.7286 9.7698 9.8557 10.2013 10.6306 10.7575 11.0277 13.2267 13.4733 14.3184 15.2904 20.4082 21.0907 22.3591 22.6704 22.9912 23.0154 23.1474 23.3660 23.4612 23.5596 23.6070 24.0414 24.2145 24.3957 24.5482 24.7621 24.8303 25.2830 25.3393 25.5122 25.6730 25.8304 26.0674 26.3816 26.4473 26.6256 26.7993 26.8433 27.1012 27.1692 27.5408 27.6765 27.8613 27.8936 28.2099 28.3206 28.6804 28.8747 29.1050 29.2723 29.6081 29.8134 29.9738 30.0959 30.3189 30.6607 30.6934 30.8318 31.1213 31.3270 31.3549 31.3794 31.7725 31.9336 32.0305 32.3670 32.5875 32.6509 32.7055 32.8630 33.2937 33.3310 33.4811 33.5524 33.6837 33.9860 34.0678 34.2090 34.3987 34.6038 34.7989 34.9925 35.1605 35.7187 35.9596 36.1887 36.7194 36.9519 37.2122 37.7630 37.9768 38.2835 38.4907 39.2336 39.4560 39.7767 40.1842 40.5898 41.3485 41.9996 42.4470 43.3546 45.1883 46.4917 46.8603 47.1276 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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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.683544 -0.427448 -0.415533 -0.410991 -0.797508 0.460265 0.465576 -0.900100 0.476135 -0.927153 0.500672 0.472457 0.501334 -0.927987 0.463036 -0.952813 0.465662 -0.872655 0.478627 0.471554 -0.927167 0.457487 0.458284 -0.949173 0.473803 0.470800 -0.908102 0.465697 0.464756 -0.893267 0.473263 0.472370 -0.912061 0.466408 0.456984 -0.934533 0.466871 0.465811 -0.897407 0.490577 0.472318 -0.900922 0.461903 0.462388 -0.893848 0.472934 0.489049 0.469664 0.498439 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3165 9.4274 9.4155 9.4110 8.7975 0.5397 0.5344 8.9001 0.5239 8.9272 0.4993 0.5275 0.4987 8.9280 0.5370 8.9528 0.5343 8.8727 0.5214 0.5284 8.9272 0.5425 0.5417 8.9492 0.5262 0.5292 8.9081 0.5343 0.5352 8.8933 0.5267 0.5276 8.9121 0.5336 0.5430 8.9345 0.5331 0.5342 8.8974 0.5094 0.5277 8.9009 0.5381 0.5376 8.8938 0.5271 0.5110 0.5303 0.5016 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6835 -0.4274 -0.4155 -0.4110 -0.7975 0.4603 0.4656 -0.9001 0.4761 -0.9272 0.5007 0.4725 0.5013 -0.9280 0.4630 -0.9528 0.4657 -0.8727 0.4786 0.4716 -0.9272 0.4575 0.4583 -0.9492 0.4738 0.4708 -0.9081 0.4657 0.4648 -0.8933 0.4733 0.4724 -0.9121 0.4664 0.4570 -0.9345 0.4669 0.4658 -0.8974 0.4906 0.4723 -0.9009 0.4619 0.4624 -0.8938 0.4729 0.4890 0.4697 0.4984 3.6827 0.9852 0.9821 0.9844 1.8598 0.7982 0.8111 1.6932 0.7991 1.6430 0.7749 0.7620 0.7734 1.6200 0.8082 1.6056 0.8121 1.7155 0.7570 0.7855 1.6244 0.8095 0.8077 1.6140 0.7983 0.8046 1.6438 0.8052 0.7734 1.7031 0.7609 0.8020 1.6371 0.8054 0.7824 1.6312 0.8058 0.8044 1.6947 0.7767 0.7628 1.6503 0.8056 0.7806 1.6969 0.7617 0.7786 0.8030 0.7797 3.6827 0.9852 0.9821 0.9844 1.8598 0.7982 0.8111 1.6932 0.7991 1.6430 0.7749 0.7620 0.7734 1.6200 0.8082 1.6056 0.8121 1.7155 0.7570 0.7855 1.6244 0.8095 0.8077 1.6140 0.7983 0.8046 1.6438 0.8052 0.7734 1.7031 0.7609 0.8020 1.6371 0.8054 0.7824 1.6312 0.8058 0.8044 1.6947 0.7767 0.7628 1.6503 0.8056 0.7806 1.6969 0.7617 0.7786 0.8030 0.7797 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8085 0.9243 0.9181 0.9183 0.1310 0.1311 0.6182 0.7259 0.1631 0.6460 0.6176 0.7595 0.1246 0.1515 0.1780 0.5269 0.5079 0.5424 0.2462 0.2627 0.6821 0.6426 0.1680 0.7556 0.7082 0.1083 0.1156 0.7020 0.7013 0.1085 0.6581 0.6498 0.6747 0.7628 0.1681 0.1283 0.7594 0.6294 0.1347 0.1396 0.6701 0.7662 0.6660 0.6803 0.2362 0.1218 0.6365 0.7604 0.6913 0.7571 0.1619 0.7595 0.1497 0.6383 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023249425 -1468.212034072694 5.35136 -3.39515 1.95622 -10.63289 12.16875 1.53586 6.70652 -7.40135 -0.69483 2.58234 6.56378 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1579,1.2384,-.6744;-.1918,.548,-1.9356;-.1111,2.6122,-.9689;-1.352,.934,-.007;.9483,.8149,.15;-.8531,-1.3828,-1.8931;-1.868,-2.503,-.3185;1.6871,-2.9943,-1.2773;2.333,-2.423,-1.7693;-.6097,-2.4089,2.2941;.2656,-2.151,1.7928;2.0393,-3.8896,-1.3023;-1.3697,-2.4724,1.5703;-.9581,-2.3353,-1.7818;-.0455,-2.6485,-1.6234;-2.3551,-2.6072,.5344;-2.9792,-1.8432,.5816;1.6261,.1349,-4.1873;1.2084,-.0461,-5.0365;.9003,.1244,-3.5495;3.3758,-1.3681,-2.5465;3.5038,-.6133,-1.9447;2.8224,-.9875,-3.2511;1.4752,-1.7235,1.0923;1.2709,-.8203,.7704;1.5794,-2.2577,.2713;-1.8651,2.9626,2.4834;-.9828,2.5563,2.6016;-1.9316,3.1082,1.534;-3.3293,.7501,2.9815;-4.0203,.9719,3.6144;-2.8674,1.601,2.7792;-4.0661,-.5082,.6623;-3.8478,-.0559,1.5051;-3.6963,.0702,-.012;-1.0372,-.4724,3.8752;-1.9151,-.0964,3.6486;-.4072,.211,3.5701;.519,1.5632,2.7546;.7634,1.3149,1.8373;1.2893,1.9976,3.1331;2.5118,2.6045,-3.1542;2.1995,1.8414,-3.675;1.7067,2.9563,-2.7587;3.3555,1.0749,-1.0658;4.0635,1.5117,-.5807;1.8319,.9919,-.2467;3.1362,1.6774,-1.8138;-.8181,-1.6318,2.9364; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2104.5344634624 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.976e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.052 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1579,1.2384,-.6744;-.1918,.548,-1.9356;-.1111,2.6122,-.9689;-1.352,.934,-.007;.9483,.8149,.15;-.8531,-1.3828,-1.8931;-1.868,-2.503,-.3185;1.6871,-2.9943,-1.2773;2.333,-2.423,-1.7693;-.6097,-2.4089,2.2941;.2656,-2.151,1.7928;2.0393,-3.8896,-1.3023;-1.3697,-2.4724,1.5703;-.9581,-2.3353,-1.7818;-.0455,-2.6485,-1.6234;-2.3551,-2.6072,.5344;-2.9792,-1.8432,.5816;1.6261,.1349,-4.1873;1.2084,-.0461,-5.0365;.9003,.1244,-3.5495;3.3758,-1.3681,-2.5465;3.5038,-.6133,-1.9447;2.8224,-.9875,-3.2511;1.4752,-1.7235,1.0923;1.2709,-.8203,.7704;1.5794,-2.2577,.2713;-1.8651,2.9626,2.4834;-.9828,2.5563,2.6016;-1.9316,3.1082,1.534;-3.3293,.7501,2.9815;-4.0203,.9719,3.6144;-2.8674,1.601,2.7792;-4.0661,-.5082,.6623;-3.8478,-.0559,1.5051;-3.6963,.0702,-.012;-1.0372,-.4724,3.8752;-1.9151,-.0964,3.6486;-.4072,.211,3.5701;.519,1.5632,2.7546;.7634,1.3149,1.8373;1.2893,1.9976,3.1331;2.5118,2.6045,-3.1542;2.1995,1.8414,-3.675;1.7067,2.9563,-2.7587;3.3555,1.0749,-1.0658;4.0635,1.5117,-.5807;1.8319,.9919,-.2467;3.1362,1.6774,-1.8138;-.8181,-1.6318,2.9364; 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 3456 GEPOL Volume 2048.8166 GEPOL Surface-area 1495.2276 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36059966 2104.53446346 -3572.89506312 -6229.65638439 2656.76132127 -0.10592335 -2927.46033448 1459.09973482 2.00634697 91.000182977671 91.000182977671 182.000365955342 -94.322665120937 -8.221291490869 -102.543956611806 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.5099 48.5515 48.5837 48.6193 48.6976 48.7327 48.7636 48.7927 48.8157 48.9698 49.0204 49.0718 49.1616 49.2397 49.2783 49.4267 49.5450 49.9056 50.2278 50.2756 50.5376 50.9145 51.0607 51.6051 51.8561 52.2143 52.7354 53.0028 53.0779 53.2110 53.6205 53.6914 53.9544 54.1264 54.2147 54.6685 54.8118 55.2500 55.9981 56.3091 56.5727 57.8891 63.5664 66.3420 66.8426 67.2675 67.7283 67.9649 68.0637 68.4177 68.8028 69.0424 69.1049 69.3466 69.6205 69.7617 70.0252 70.5374 72.0815 72.5206 72.9591 73.3595 73.7365 74.0535 74.1779 74.3495 74.4504 74.6735 74.7932 74.9270 75.3547 75.6225 75.9915 76.3802 76.7171 79.1836 80.0277 85.5077 87.1157 88.9572 89.4235 270.8973 687.0365 687.7962 690.0456 690.5388 691.2969 692.5587 693.7974 693.9475 694.7545 695.6457 695.9697 696.6450 696.8445 697.4449 699.1222 890.6340 891.4511 899.0833 0.0000000 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.687706 -0.429467 -0.413838 -0.412663 -0.798462 0.459752 0.465587 -0.900013 0.476052 -0.927874 0.500749 0.472332 0.501340 -0.927538 0.462957 -0.952229 0.465246 -0.872238 0.478535 0.471075 -0.926797 0.457045 0.458265 -0.948787 0.474071 0.470727 -0.908265 0.465863 0.465017 -0.893238 0.473441 0.472639 -0.912978 0.466408 0.456511 -0.934779 0.466884 0.465988 -0.896721 0.489996 0.472995 -0.900343 0.461839 0.462686 -0.893735 0.472430 0.488186 0.469162 0.498481 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3123 9.4295 9.4138 9.4127 8.7985 0.5402 0.5344 8.9000 0.5239 8.9279 0.4993 0.5277 0.4987 8.9275 0.5370 8.9522 0.5348 8.8722 0.5215 0.5289 8.9268 0.5430 0.5417 8.9488 0.5259 0.5293 8.9083 0.5341 0.5350 8.8932 0.5266 0.5274 8.9130 0.5336 0.5435 8.9348 0.5331 0.5340 8.8967 0.5100 0.5270 8.9003 0.5382 0.5373 8.8937 0.5276 0.5118 0.5308 0.5015 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6877 -0.4295 -0.4138 -0.4127 -0.7985 0.4598 0.4656 -0.9000 0.4761 -0.9279 0.5007 0.4723 0.5013 -0.9275 0.4630 -0.9522 0.4652 -0.8722 0.4785 0.4711 -0.9268 0.4570 0.4583 -0.9488 0.4741 0.4707 -0.9083 0.4659 0.4650 -0.8932 0.4734 0.4726 -0.9130 0.4664 0.4565 -0.9348 0.4669 0.4660 -0.8967 0.4900 0.4730 -0.9003 0.4618 0.4627 -0.8937 0.4724 0.4882 0.4692 0.4985 3.6776 0.9823 0.9843 0.9829 1.8592 0.7984 0.8111 1.6933 0.7991 1.6417 0.7747 0.7621 0.7734 1.6204 0.8082 1.6062 0.8127 1.7161 0.7570 0.7858 1.6249 0.8098 0.8077 1.6148 0.7982 0.8047 1.6436 0.8051 0.7730 1.7035 0.7607 0.8017 1.6361 0.8054 0.7834 1.6309 0.8058 0.8043 1.6956 0.7773 0.7622 1.6510 0.8055 0.7794 1.6964 0.7621 0.7792 0.8035 0.7795 3.6776 0.9823 0.9843 0.9829 1.8592 0.7984 0.8111 1.6933 0.7991 1.6417 0.7747 0.7621 0.7734 1.6204 0.8082 1.6062 0.8127 1.7161 0.7570 0.7858 1.6249 0.8098 0.8077 1.6148 0.7982 0.8047 1.6436 0.8051 0.7730 1.7035 0.7607 0.8017 1.6361 0.8054 0.7834 1.6309 0.8058 0.8043 1.6956 0.7773 0.7622 1.6510 0.8055 0.7794 1.6964 0.7621 0.7792 0.8035 0.7795 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8067 0.9282 0.9154 0.9145 0.1323 0.1303 0.6210 0.7270 0.1628 0.6464 0.6178 0.7596 0.1251 0.1509 0.1780 0.5255 0.5082 0.5421 0.2474 0.2623 0.6820 0.6433 0.1676 0.7559 0.7090 0.1084 0.1152 0.7025 0.7013 0.1085 0.6571 0.6505 0.6741 0.7628 0.1681 0.1288 0.7592 0.6290 0.1354 0.1396 0.6694 0.7658 0.6659 0.6798 0.2364 0.1221 0.6380 0.7597 0.6917 0.7583 0.1615 0.7602 0.1478 0.6393 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023233793 -1468.212020751099 5.46587 -3.46418 2.00169 -10.41354 12.00685 1.59331 6.58824 -7.29404 -0.70580 2.65397 6.74586 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.157,1.2418,-.6783;-.1962,.5505,-1.9367;-.104,2.6152,-.9744;-1.3519,.9481,-.0107;.9461,.8144,.1445;-.8554,-1.3783,-1.893;-1.8656,-2.5025,-.3179;1.6873,-2.9936,-1.2757;2.3336,-2.4224,-1.7669;-.6104,-2.4114,2.2963;.2639,-2.1534,1.7938;2.0395,-3.8889,-1.3009;-1.37,-2.4754,1.5722;-.9573,-2.3309,-1.7807;-.0445,-2.6434,-1.6231;-2.3536,-2.6085,.534;-2.9788,-1.8454,.5826;1.6242,.1331,-4.1847;1.211,-.0456,-5.0361;.8977,.1239,-3.5478;3.3763,-1.3666,-2.544;3.5047,-.6123,-1.9418;2.8228,-.9878,-3.2492;1.4726,-1.7229,1.0923;1.2651,-.8205,.7696;1.5789,-2.2576,.2717;-1.8653,2.9631,2.4826;-.9826,2.5565,2.5989;-1.9337,3.109,1.5336;-3.327,.7499,2.9837;-4.0186,.9722,3.6157;-2.8657,1.6008,2.7801;-4.0654,-.5118,.6642;-3.8477,-.0579,1.5059;-3.6995,.0669,-.0121;-1.0351,-.4736,3.8766;-1.9131,-.0973,3.6511;-.4048,.2088,3.5703;.518,1.5604,2.7497;.76,1.312,1.8314;1.2911,1.9933,3.1248;2.5124,2.603,-3.1545;2.1997,1.8394,-3.6739;1.7092,2.9583,-2.7587;3.3558,1.0757,-1.0647;4.0612,1.5111,-.5751;1.8312,.9865,-.2509;3.1364,1.6801,-1.8115;-.8183,-1.634,2.9383; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2104.7216315272 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.967e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.063 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.157,1.2418,-.6783;-.1962,.5505,-1.9367;-.104,2.6152,-.9744;-1.3519,.9481,-.0107;.9461,.8144,.1445;-.8554,-1.3783,-1.893;-1.8656,-2.5025,-.3179;1.6873,-2.9936,-1.2757;2.3336,-2.4224,-1.7669;-.6104,-2.4114,2.2963;.2639,-2.1534,1.7938;2.0395,-3.8889,-1.3009;-1.37,-2.4754,1.5722;-.9573,-2.3309,-1.7807;-.0445,-2.6434,-1.6231;-2.3536,-2.6085,.534;-2.9788,-1.8454,.5826;1.6242,.1331,-4.1847;1.211,-.0456,-5.0361;.8977,.1239,-3.5478;3.3763,-1.3666,-2.544;3.5047,-.6123,-1.9418;2.8228,-.9878,-3.2492;1.4726,-1.7229,1.0923;1.2651,-.8205,.7696;1.5789,-2.2576,.2717;-1.8653,2.9631,2.4826;-.9826,2.5565,2.5989;-1.9337,3.109,1.5336;-3.327,.7499,2.9837;-4.0186,.9722,3.6157;-2.8657,1.6008,2.7801;-4.0654,-.5118,.6642;-3.8477,-.0579,1.5059;-3.6995,.0669,-.0121;-1.0351,-.4736,3.8766;-1.9131,-.0973,3.6511;-.4048,.2088,3.5703;.518,1.5604,2.7497;.76,1.312,1.8314;1.2911,1.9933,3.1248;2.5124,2.603,-3.1545;2.1997,1.8394,-3.6739;1.7092,2.9583,-2.7587;3.3558,1.0757,-1.0647;4.0612,1.5111,-.5751;1.8312,.9865,-.2509;3.1364,1.6801,-1.8115;-.8183,-1.634,2.9383; 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 3450 GEPOL Volume 2048.2369 GEPOL Surface-area 1494.6182 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36073310 2104.72163153 -3573.08236463 -6230.02847601 2656.94611138 -0.10582427 -2927.47147460 1459.11074150 2.00633947 91.000200424751 91.000200424751 182.000400849503 -94.324246730747 -8.221535187636 -102.545781918383 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.684535 -0.428383 -0.414124 -0.411619 -0.797510 0.459894 0.465625 -0.899956 0.476054 -0.927665 0.500713 0.472370 0.501352 -0.927642 0.462984 -0.952477 0.465335 -0.872330 0.478501 0.471193 -0.926910 0.457125 0.458288 -0.948890 0.474026 0.470741 -0.908239 0.465879 0.464937 -0.893302 0.473365 0.472554 -0.912683 0.466372 0.456632 -0.934780 0.466870 0.466000 -0.896788 0.490091 0.472961 -0.900426 0.461862 0.462637 -0.893719 0.472451 0.488315 0.469296 0.498485 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3155 9.4284 9.4141 9.4116 8.7975 0.5401 0.5344 8.9000 0.5239 8.9277 0.4993 0.5276 0.4986 8.9276 0.5370 8.9525 0.5347 8.8723 0.5215 0.5288 8.9269 0.5429 0.5417 8.9489 0.5260 0.5293 8.9082 0.5341 0.5351 8.8933 0.5266 0.5274 8.9127 0.5336 0.5434 8.9348 0.5331 0.5340 8.8968 0.5099 0.5270 8.9004 0.5381 0.5374 8.8937 0.5275 0.5117 0.5307 0.5015 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6845 -0.4284 -0.4141 -0.4116 -0.7975 0.4599 0.4656 -0.9000 0.4761 -0.9277 0.5007 0.4724 0.5014 -0.9276 0.4630 -0.9525 0.4653 -0.8723 0.4785 0.4712 -0.9269 0.4571 0.4583 -0.9489 0.4740 0.4707 -0.9082 0.4659 0.4649 -0.8933 0.4734 0.4726 -0.9127 0.4664 0.4566 -0.9348 0.4669 0.4660 -0.8968 0.4901 0.4730 -0.9004 0.4619 0.4626 -0.8937 0.4725 0.4883 0.4693 0.4985 3.6816 0.9836 0.9836 0.9838 1.8601 0.7983 0.8111 1.6934 0.7991 1.6420 0.7748 0.7620 0.7734 1.6203 0.8082 1.6059 0.8125 1.7158 0.7571 0.7857 1.6247 0.8098 0.8077 1.6146 0.7982 0.8047 1.6437 0.8051 0.7731 1.7033 0.7608 0.8018 1.6364 0.8055 0.7831 1.6309 0.8058 0.8043 1.6956 0.7771 0.7623 1.6508 0.8055 0.7796 1.6965 0.7621 0.7791 0.8034 0.7796 3.6816 0.9836 0.9836 0.9838 1.8601 0.7983 0.8111 1.6934 0.7991 1.6420 0.7748 0.7620 0.7734 1.6203 0.8082 1.6059 0.8125 1.7158 0.7571 0.7857 1.6247 0.8098 0.8077 1.6146 0.7982 0.8047 1.6437 0.8051 0.7731 1.7033 0.7608 0.8018 1.6364 0.8055 0.7831 1.6309 0.8058 0.8043 1.6956 0.7771 0.7623 1.6508 0.8055 0.7796 1.6965 0.7621 0.7791 0.8034 0.7796 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8080 0.9275 0.9170 0.9161 0.1321 0.1302 0.6205 0.7267 0.1629 0.6462 0.6178 0.7595 0.1250 0.1510 0.1779 0.5258 0.5083 0.5421 0.2472 0.2623 0.6820 0.6432 0.1677 0.7558 0.7089 0.1083 0.1153 0.7024 0.7013 0.1086 0.6572 0.6503 0.6742 0.7628 0.1682 0.1288 0.7593 0.6290 0.1351 0.1396 0.6697 0.7658 0.6660 0.6798 0.2364 0.1221 0.6379 0.7597 0.6916 0.7581 0.1614 0.7601 0.1481 0.6391 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023235913 -1468.212071805064 5.45442 -3.45949 1.99493 -10.47031 12.04584 1.57553 6.62179 -7.32559 -0.70379 2.63768 6.70446 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.161,1.241,-.6799;-.1933,.5539,-1.939;-.1148,2.6158,-.9708;-1.3566,.9425,-.0182;.9405,.8163,.1436;-.8545,-1.3761,-1.8945;-1.8643,-2.5016,-.3189;1.6878,-2.9944,-1.2753;2.3352,-2.4233,-1.7651;-.6092,-2.4107,2.2964;.2652,-2.1533,1.7939;2.0403,-3.8896,-1.3;-1.3683,-2.4735,1.572;-.9558,-2.3286,-1.7811;-.0436,-2.6422,-1.623;-2.3523,-2.6062,.533;-2.9784,-1.844,.5816;1.6252,.1332,-4.1864;1.2123,-.0461,-5.0375;.9016,.123,-3.5464;3.3764,-1.3671,-2.5449;3.5043,-.6138,-1.9415;2.824,-.9894,-3.2512;1.473,-1.7215,1.0912;1.2633,-.8189,.7692;1.5791,-2.2563,.2706;-1.8648,2.9634,2.4819;-.9821,2.5576,2.6023;-1.9293,3.1085,1.5326;-3.3251,.7506,2.9843;-4.0164,.9731,3.6165;-2.8636,1.6013,2.7803;-4.0674,-.5115,.664;-3.8499,-.0585,1.5059;-3.7013,.0672,-.0123;-1.0338,-.4742,3.8779;-1.9117,-.0981,3.6518;-.4029,.2088,3.5743;.5168,1.5598,2.7517;.7584,1.312,1.8329;1.291,1.992,3.1257;2.5121,2.6026,-3.1534;2.2031,1.8395,-3.6754;1.7083,2.958,-2.7592;3.353,1.0744,-1.0626;4.0623,1.5056,-.5751;1.826,.9867,-.2507;3.1348,1.6779,-1.8105;-.8165,-1.6341,2.9392; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2104.8108953683 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.962e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.061 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.161,1.241,-.6799;-.1933,.5539,-1.939;-.1148,2.6158,-.9708;-1.3566,.9425,-.0182;.9405,.8163,.1436;-.8545,-1.3761,-1.8945;-1.8643,-2.5016,-.3189;1.6878,-2.9944,-1.2753;2.3352,-2.4233,-1.7651;-.6092,-2.4107,2.2964;.2652,-2.1533,1.7939;2.0403,-3.8896,-1.3;-1.3683,-2.4735,1.572;-.9558,-2.3286,-1.7811;-.0436,-2.6422,-1.623;-2.3523,-2.6062,.533;-2.9784,-1.844,.5816;1.6252,.1332,-4.1864;1.2123,-.0461,-5.0375;.9016,.123,-3.5464;3.3764,-1.3671,-2.5449;3.5043,-.6138,-1.9415;2.824,-.9894,-3.2512;1.473,-1.7215,1.0912;1.2633,-.8189,.7692;1.5791,-2.2563,.2706;-1.8648,2.9634,2.4819;-.9821,2.5576,2.6023;-1.9293,3.1085,1.5326;-3.3251,.7506,2.9843;-4.0164,.9731,3.6165;-2.8636,1.6013,2.7803;-4.0674,-.5115,.664;-3.8499,-.0585,1.5059;-3.7013,.0672,-.0123;-1.0338,-.4742,3.8779;-1.9117,-.0981,3.6518;-.4029,.2088,3.5743;.5168,1.5598,2.7517;.7584,1.312,1.8329;1.291,1.992,3.1257;2.5121,2.6026,-3.1534;2.2031,1.8395,-3.6754;1.7083,2.958,-2.7592;3.353,1.0744,-1.0626;4.0623,1.5056,-.5751;1.826,.9867,-.2507;3.1348,1.6779,-1.8105;-.8165,-1.6341,2.9392; 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 3454 GEPOL Volume 2048.2794 GEPOL Surface-area 1495.0512 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36077224 2104.81089537 -3573.17166761 -6230.21668405 2657.04501644 -0.10574703 -2927.48033143 1459.11955919 2.00633342 91.000204938489 91.000204938489 182.000409876977 -94.325198282396 -8.221611416272 -102.546809698669 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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9.8644 10.1941 10.6390 10.7523 11.0178 13.2374 13.5065 14.3112 15.3136 20.4281 21.0957 22.3667 22.6821 22.9849 23.0259 23.1494 23.3558 23.4630 23.5584 23.5984 24.0435 24.2219 24.4024 24.5530 24.7781 24.8329 25.2774 25.3464 25.5210 25.6723 25.8226 26.0546 26.3866 26.4363 26.6296 26.7818 26.8365 27.0888 27.1582 27.5327 27.6678 27.8749 27.8768 28.2183 28.3243 28.6741 28.8907 29.0878 29.2684 29.6026 29.8146 29.9825 30.1033 30.3109 30.6651 30.7047 30.8420 31.1055 31.3227 31.3481 31.4078 31.7696 31.9211 32.0505 32.3611 32.6058 32.6399 32.6969 32.8727 33.2847 33.3411 33.4715 33.5395 33.6711 33.9722 34.0757 34.2084 34.3852 34.6282 34.8429 34.9834 35.1289 35.7039 35.9614 36.1674 36.6886 36.9246 37.1513 37.7961 37.9569 38.2892 38.4783 39.1417 39.4671 39.7493 40.1453 40.5891 41.3696 42.0060 42.4458 43.3274 45.1921 46.5189 46.8824 47.1525 47.1998 47.4441 47.5928 47.7970 47.8948 47.9547 47.9886 48.0832 48.1131 48.1492 48.1812 48.2108 48.2282 48.2894 48.3401 48.3519 48.3840 48.4004 48.4193 48.4546 48.5129 48.5526 48.5827 48.6188 48.6989 48.7300 48.7624 48.7898 48.8139 48.9820 49.0293 49.0816 49.1816 49.2439 49.3661 49.4332 49.5580 49.9065 50.2240 50.2769 50.5478 50.9208 51.0670 51.6094 51.8676 52.2168 52.7392 53.0028 53.0864 53.2136 53.6191 53.7010 53.9578 54.1389 54.2205 54.6696 54.8292 55.2288 55.9990 56.3723 56.6075 57.9278 63.7472 66.3723 66.8819 67.2879 67.7403 67.9450 68.0485 68.3948 68.8110 69.0394 69.1087 69.3532 69.6369 69.7688 70.0118 70.5493 72.1082 72.5738 73.0226 73.3846 73.7401 74.0718 74.1737 74.3526 74.4452 74.6691 74.8048 74.9160 75.3564 75.6262 76.0147 76.3983 76.7680 79.1878 80.0076 85.6433 87.1959 89.0646 89.4890 271.0539 687.0423 687.7921 690.0414 690.5327 691.2956 692.5670 693.7862 693.9307 694.7484 695.6292 695.9628 696.6422 696.8510 697.4453 699.1081 890.7040 891.5227 899.1496 0.0000000 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.681985 -0.427647 -0.414415 -0.410926 -0.796541 0.460080 0.465663 -0.899945 0.476061 -0.927581 0.500729 0.472409 0.501372 -0.927649 0.463064 -0.952557 0.465298 -0.872556 0.478507 0.471189 -0.926895 0.457103 0.458282 -0.948815 0.473959 0.470793 -0.908230 0.465881 0.465005 -0.893381 0.473249 0.472500 -0.912601 0.466280 0.456673 -0.934841 0.466836 0.466072 -0.896561 0.490003 0.472982 -0.900472 0.461910 0.462833 -0.893758 0.472437 0.488365 0.469306 0.498546 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3180 9.4276 9.4144 9.4109 8.7965 0.5399 0.5343 8.8999 0.5239 8.9276 0.4993 0.5276 0.4986 8.9276 0.5369 8.9526 0.5347 8.8726 0.5215 0.5288 8.9269 0.5429 0.5417 8.9488 0.5260 0.5292 8.9082 0.5341 0.5350 8.8934 0.5268 0.5275 8.9126 0.5337 0.5433 8.9348 0.5332 0.5339 8.8966 0.5100 0.5270 8.9005 0.5381 0.5372 8.8938 0.5276 0.5116 0.5307 0.5015 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6820 -0.4276 -0.4144 -0.4109 -0.7965 0.4601 0.4657 -0.8999 0.4761 -0.9276 0.5007 0.4724 0.5014 -0.9276 0.4631 -0.9526 0.4653 -0.8726 0.4785 0.4712 -0.9269 0.4571 0.4583 -0.9488 0.4740 0.4708 -0.9082 0.4659 0.4650 -0.8934 0.4732 0.4725 -0.9126 0.4663 0.4567 -0.9348 0.4668 0.4661 -0.8966 0.4900 0.4730 -0.9005 0.4619 0.4628 -0.8938 0.4724 0.4884 0.4693 0.4985 3.6850 0.9843 0.9829 0.9845 1.8611 0.7981 0.8111 1.6934 0.7991 1.6421 0.7748 0.7620 0.7734 1.6203 0.8082 1.6057 0.8126 1.7154 0.7571 0.7858 1.6246 0.8099 0.8077 1.6147 0.7982 0.8046 1.6437 0.8050 0.7730 1.7031 0.7609 0.8018 1.6364 0.8056 0.7832 1.6308 0.8058 0.8042 1.6960 0.7772 0.7622 1.6506 0.8055 0.7793 1.6963 0.7621 0.7790 0.8034 0.7796 3.6850 0.9843 0.9829 0.9845 1.8611 0.7981 0.8111 1.6934 0.7991 1.6421 0.7748 0.7620 0.7734 1.6203 0.8082 1.6057 0.8126 1.7154 0.7571 0.7858 1.6246 0.8099 0.8077 1.6147 0.7982 0.8046 1.6437 0.8050 0.7730 1.7031 0.7609 0.8018 1.6364 0.8056 0.7832 1.6308 0.8058 0.8042 1.6960 0.7772 0.7622 1.6506 0.8055 0.7793 1.6963 0.7621 0.7790 0.8034 0.7796 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8090 0.9274 0.9179 0.9177 0.1318 0.1300 0.6206 0.7267 0.1629 0.6462 0.6179 0.7595 0.1250 0.1511 0.1778 0.5258 0.5085 0.5421 0.2472 0.2620 0.6819 0.6433 0.1676 0.7557 0.7087 0.1082 0.1152 0.7023 0.7013 0.1086 0.6574 0.6502 0.6741 0.7627 0.1683 0.1289 0.7594 0.6290 0.1348 0.1396 0.6700 0.7657 0.6660 0.6797 0.2364 0.1222 0.6382 0.7597 0.6916 0.7581 0.1613 0.7601 0.1479 0.6392 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023234914 -1468.212131608891 5.50861 -3.48928 2.01933 -10.47507 12.03555 1.56047 6.64360 -7.34019 -0.69659 2.64538 6.72402 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1677,1.2426,-.6847;-.1947,.5587,-1.9445;-.1238,2.6185,-.9731;-1.3644,.9419,-.0271;.9321,.8191,.1406;-.853,-1.3734,-1.8965;-1.8613,-2.4966,-.3195;1.6896,-2.9951,-1.2727;2.3341,-2.4251,-1.7675;-.6077,-2.4102,2.2972;.2661,-2.1525,1.7941;2.0423,-3.8903,-1.2975;-1.3665,-2.4737,1.5731;-.9531,-2.3258,-1.782;-.0413,-2.6395,-1.623;-2.3499,-2.6037,.5317;-2.977,-1.8426,.5824;1.6276,.131,-4.1868;1.2174,-.0469,-5.0393;.9034,.1241,-3.5476;3.378,-1.3685,-2.5441;3.505,-.6154,-1.9404;2.8264,-.9918,-3.2515;1.4725,-1.7183,1.0902;1.2593,-.8171,.767;1.5802,-2.2543,.2705;-1.8622,2.9632,2.483;-.9795,2.5569,2.6007;-1.9288,3.1092,1.5341;-3.322,.7506,2.9859;-4.013,.9738,3.6182;-2.8604,1.6012,2.7811;-4.07,-.5124,.6652;-3.8509,-.0592,1.5064;-3.706,.0663,-.0123;-1.0316,-.4757,3.881;-1.9094,-.099,3.6555;-.4003,.2063,3.5762;.5166,1.5579,2.7534;.755,1.3109,1.8336;1.2926,1.9895,3.1244;2.5136,2.6005,-3.1523;2.2026,1.8381,-3.6737;1.7118,2.9603,-2.7585;3.3498,1.071,-1.0602;4.059,1.4996,-.5706;1.8187,.9858,-.2526;3.1334,1.6756,-1.8076;-.8152,-1.6338,2.9401; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2104.6686951886 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.961e-02 Time for diagonalization 0.027 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 0.051 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1677,1.2426,-.6847;-.1947,.5587,-1.9445;-.1238,2.6185,-.9731;-1.3644,.9419,-.0271;.9321,.8191,.1406;-.853,-1.3734,-1.8965;-1.8613,-2.4966,-.3195;1.6896,-2.9951,-1.2727;2.3341,-2.4251,-1.7675;-.6077,-2.4102,2.2972;.2661,-2.1525,1.7941;2.0423,-3.8903,-1.2975;-1.3665,-2.4737,1.5731;-.9531,-2.3258,-1.782;-.0413,-2.6395,-1.623;-2.3499,-2.6037,.5317;-2.977,-1.8426,.5824;1.6276,.131,-4.1868;1.2174,-.0469,-5.0393;.9034,.1241,-3.5476;3.378,-1.3685,-2.5441;3.505,-.6154,-1.9404;2.8264,-.9918,-3.2515;1.4725,-1.7183,1.0902;1.2593,-.8171,.767;1.5802,-2.2543,.2705;-1.8622,2.9632,2.483;-.9795,2.5569,2.6007;-1.9288,3.1092,1.5341;-3.322,.7506,2.9859;-4.013,.9738,3.6182;-2.8604,1.6012,2.7811;-4.07,-.5124,.6652;-3.8509,-.0592,1.5064;-3.706,.0663,-.0123;-1.0316,-.4757,3.881;-1.9094,-.099,3.6555;-.4003,.2063,3.5762;.5166,1.5579,2.7534;.755,1.3109,1.8336;1.2926,1.9895,3.1244;2.5136,2.6005,-3.1523;2.2026,1.8381,-3.6737;1.7118,2.9603,-2.7585;3.3498,1.071,-1.0602;4.059,1.4996,-.5706;1.8187,.9858,-.2526;3.1334,1.6756,-1.8076;-.8152,-1.6338,2.9401; 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 3459 GEPOL Volume 2048.5693 GEPOL Surface-area 1495.5562 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36066870 2104.66869519 -3573.02936389 -6229.92093621 2656.89157231 -0.10587250 -2927.48421917 1459.12355047 2.00633059 91.000211619878 91.000211619878 182.000423239756 -94.325901944716 -8.221614131409 -102.547516076125 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.681131 -0.427238 -0.414914 -0.410641 -0.796038 0.460188 0.465679 -0.899857 0.476029 -0.927387 0.500740 0.472437 0.501355 -0.927596 0.463070 -0.952631 0.465252 -0.872693 0.478516 0.471223 -0.926962 0.457073 0.458294 -0.948823 0.473891 0.470850 -0.908252 0.465936 0.465013 -0.893490 0.473175 0.472442 -0.912517 0.466239 0.456669 -0.934806 0.466798 0.466113 -0.896414 0.489913 0.473065 -0.900440 0.461918 0.462898 -0.893832 0.472439 0.488271 0.469360 0.498555 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3189 9.4272 9.4149 9.4106 8.7960 0.5398 0.5343 8.8999 0.5240 8.9274 0.4993 0.5276 0.4986 8.9276 0.5369 8.9526 0.5347 8.8727 0.5215 0.5288 8.9270 0.5429 0.5417 8.9488 0.5261 0.5291 8.9083 0.5341 0.5350 8.8935 0.5268 0.5276 8.9125 0.5338 0.5433 8.9348 0.5332 0.5339 8.8964 0.5101 0.5269 8.9004 0.5381 0.5371 8.8938 0.5276 0.5117 0.5306 0.5014 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6811 -0.4272 -0.4149 -0.4106 -0.7960 0.4602 0.4657 -0.8999 0.4760 -0.9274 0.5007 0.4724 0.5014 -0.9276 0.4631 -0.9526 0.4653 -0.8727 0.4785 0.4712 -0.9270 0.4571 0.4583 -0.9488 0.4739 0.4709 -0.9083 0.4659 0.4650 -0.8935 0.4732 0.4724 -0.9125 0.4662 0.4567 -0.9348 0.4668 0.4661 -0.8964 0.4899 0.4731 -0.9004 0.4619 0.4629 -0.8938 0.4724 0.4883 0.4694 0.4986 3.6862 0.9848 0.9821 0.9848 1.8616 0.7980 0.8111 1.6936 0.7991 1.6424 0.7748 0.7620 0.7735 1.6203 0.8082 1.6055 0.8126 1.7152 0.7571 0.7859 1.6244 0.8100 0.8077 1.6147 0.7983 0.8046 1.6437 0.8050 0.7730 1.7028 0.7609 0.8019 1.6365 0.8056 0.7832 1.6309 0.8059 0.8042 1.6963 0.7773 0.7622 1.6506 0.8055 0.7791 1.6962 0.7621 0.7791 0.8033 0.7796 3.6862 0.9848 0.9821 0.9848 1.8616 0.7980 0.8111 1.6936 0.7991 1.6424 0.7748 0.7620 0.7735 1.6203 0.8082 1.6055 0.8126 1.7152 0.7571 0.7859 1.6244 0.8100 0.8077 1.6147 0.7983 0.8046 1.6437 0.8050 0.7730 1.7028 0.7609 0.8019 1.6365 0.8056 0.7832 1.6309 0.8059 0.8042 1.6963 0.7773 0.7621 1.6506 0.8055 0.7791 1.6962 0.7621 0.7791 0.8033 0.7796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8095 0.9268 0.9183 0.9186 0.1316 0.1298 0.6208 0.7266 0.1629 0.6461 0.6180 0.7595 0.1249 0.1512 0.1778 0.5259 0.5089 0.5419 0.2472 0.2618 0.6819 0.6435 0.1675 0.7557 0.7086 0.1082 0.1151 0.7023 0.7014 0.1087 0.6576 0.6500 0.6739 0.7628 0.1684 0.1291 0.7595 0.6289 0.1346 0.1396 0.6703 0.7657 0.6661 0.6796 0.2365 0.1223 0.6385 0.7597 0.6916 0.7582 0.1612 0.7601 0.1477 0.6392 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023232540 -1468.212081071306 5.56849 -3.54025 2.02824 -10.49573 12.04903 1.55330 6.68841 -7.38395 -0.69554 2.64769 6.72990 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1743,1.2455,-.6903;-.2006,.5628,-1.9506;-.1291,2.6218,-.9786;-1.3716,.9453,-.0335;.9245,.8212,.1363;-.8516,-1.3701,-1.8971;-1.8601,-2.4962,-.3201;1.6904,-2.9955,-1.2727;2.3381,-2.4258,-1.7635;-.6064,-2.4102,2.298;.2677,-2.1512,1.7961;2.0427,-3.8909,-1.296;-1.3643,-2.4693,1.573;-.9514,-2.3224,-1.7823;-.0394,-2.6365,-1.6251;-2.3482,-2.6017,.5318;-2.976,-1.8413,.5812;1.6299,.1318,-4.1873;1.2203,-.0477,-5.0398;.9061,.1217,-3.5477;3.3799,-1.3698,-2.544;3.5074,-.6168,-1.9403;2.8268,-.9932,-3.2502;1.4717,-1.7161,1.0886;1.2575,-.8151,.766;1.5777,-2.2524,.2688;-1.8605,2.9628,2.4826;-.9782,2.5564,2.6033;-1.9249,3.107,1.5331;-3.3195,.7502,2.9873;-4.0099,.9734,3.6203;-2.8578,1.6009,2.7828;-4.0721,-.5129,.6666;-3.8521,-.0599,1.5076;-3.7085,.0656,-.0111;-1.0298,-.4771,3.8838;-1.9075,-.1008,3.6575;-.3986,.2049,3.5784;.5164,1.5557,2.7527;.7527,1.3102,1.8321;1.2933,1.9867,3.1227;2.5152,2.6005,-3.1497;2.2075,1.8379,-3.6728;1.7116,2.9576,-2.7569;3.3472,1.0671,-1.058;4.0551,1.4951,-.5662;1.8119,.9852,-.2561;3.1313,1.6731,-1.8043;-.8132,-1.636,2.944; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2104.4224498755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.963e-02 Time for diagonalization 0.027 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 0.050 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1743,1.2455,-.6903;-.2006,.5628,-1.9506;-.1291,2.6218,-.9786;-1.3716,.9453,-.0335;.9245,.8212,.1363;-.8516,-1.3701,-1.8971;-1.8601,-2.4962,-.3201;1.6904,-2.9955,-1.2727;2.3381,-2.4258,-1.7635;-.6064,-2.4102,2.298;.2677,-2.1512,1.7961;2.0427,-3.8909,-1.296;-1.3643,-2.4693,1.573;-.9514,-2.3224,-1.7823;-.0394,-2.6365,-1.6251;-2.3482,-2.6017,.5318;-2.976,-1.8413,.5812;1.6299,.1318,-4.1873;1.2203,-.0477,-5.0398;.9061,.1217,-3.5477;3.3799,-1.3698,-2.544;3.5074,-.6168,-1.9403;2.8268,-.9932,-3.2502;1.4717,-1.7161,1.0886;1.2575,-.8151,.766;1.5777,-2.2524,.2688;-1.8605,2.9628,2.4826;-.9782,2.5564,2.6033;-1.9249,3.107,1.5331;-3.3195,.7502,2.9873;-4.0099,.9734,3.6203;-2.8578,1.6009,2.7828;-4.0721,-.5129,.6666;-3.8521,-.0599,1.5076;-3.7085,.0656,-.0111;-1.0298,-.4771,3.8838;-1.9075,-.1008,3.6575;-.3986,.2049,3.5784;.5164,1.5557,2.7527;.7527,1.3102,1.8321;1.2933,1.9867,3.1227;2.5152,2.6005,-3.1497;2.2075,1.8379,-3.6728;1.7116,2.9576,-2.7569;3.3472,1.0671,-1.058;4.0551,1.4951,-.5662;1.8119,.9852,-.2561;3.1313,1.6731,-1.8043;-.8132,-1.636,2.944; 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 3462 GEPOL Volume 2048.7236 GEPOL Surface-area 1495.5193 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36060388 2104.42244988 -3572.78305375 -6229.40949789 2656.62644413 -0.10594954 -2927.48061412 1459.12001024 2.00633299 91.000225890985 91.000225890985 182.000451781971 -94.325681758266 -8.221519845550 -102.547201603816 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.681223 -0.427103 -0.415330 -0.410552 -0.795878 0.460300 0.465658 -0.899883 0.476028 -0.927234 0.500773 0.472470 0.501332 -0.927688 0.463073 -0.952610 0.465190 -0.872693 0.478539 0.471220 -0.926974 0.457075 0.458267 -0.948671 0.473664 0.470958 -0.908265 0.465895 0.465048 -0.893523 0.473095 0.472379 -0.912432 0.466133 0.456677 -0.934759 0.466764 0.466177 -0.896242 0.489799 0.473122 -0.900472 0.461847 0.462935 -0.893781 0.472443 0.488116 0.469337 0.498554 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3188 9.4271 9.4153 9.4106 8.7959 0.5397 0.5343 8.8999 0.5240 8.9272 0.4992 0.5275 0.4987 8.9277 0.5369 8.9526 0.5348 8.8727 0.5215 0.5288 8.9270 0.5429 0.5417 8.9487 0.5263 0.5290 8.9083 0.5341 0.5350 8.8935 0.5269 0.5276 8.9124 0.5339 0.5433 8.9348 0.5332 0.5338 8.8962 0.5102 0.5269 8.9005 0.5382 0.5371 8.8938 0.5276 0.5119 0.5307 0.5014 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6812 -0.4271 -0.4153 -0.4106 -0.7959 0.4603 0.4657 -0.8999 0.4760 -0.9272 0.5008 0.4725 0.5013 -0.9277 0.4631 -0.9526 0.4652 -0.8727 0.4785 0.4712 -0.9270 0.4571 0.4583 -0.9487 0.4737 0.4710 -0.9083 0.4659 0.4650 -0.8935 0.4731 0.4724 -0.9124 0.4661 0.4567 -0.9348 0.4668 0.4662 -0.8962 0.4898 0.4731 -0.9005 0.4618 0.4629 -0.8938 0.4724 0.4881 0.4693 0.4986 3.6862 0.9850 0.9815 0.9850 1.8617 0.7979 0.8111 1.6935 0.7991 1.6427 0.7748 0.7620 0.7736 1.6202 0.8082 1.6055 0.8127 1.7151 0.7571 0.7859 1.6244 0.8100 0.8077 1.6148 0.7985 0.8045 1.6437 0.8050 0.7730 1.7027 0.7610 0.8020 1.6366 0.8057 0.7832 1.6310 0.8059 0.8041 1.6966 0.7774 0.7621 1.6505 0.8056 0.7791 1.6963 0.7621 0.7792 0.8033 0.7796 3.6862 0.9850 0.9815 0.9850 1.8617 0.7979 0.8111 1.6935 0.7991 1.6427 0.7748 0.7620 0.7736 1.6202 0.8082 1.6055 0.8127 1.7151 0.7571 0.7859 1.6244 0.8100 0.8077 1.6148 0.7985 0.8045 1.6437 0.8050 0.7730 1.7027 0.7610 0.8020 1.6366 0.8057 0.7832 1.6310 0.8059 0.8041 1.6966 0.7774 0.7621 1.6505 0.8056 0.7791 1.6963 0.7621 0.7792 0.8033 0.7796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.9262 0.9183 0.9192 0.1313 0.1295 0.6209 0.7264 0.1628 0.6462 0.6180 0.7595 0.1249 0.1513 0.1778 0.5260 0.5091 0.5419 0.2471 0.2616 0.6820 0.6436 0.1673 0.7557 0.7087 0.1081 0.1151 0.7021 0.7015 0.1089 0.6581 0.6498 0.6739 0.7626 0.1685 0.1292 0.7595 0.6290 0.1344 0.1396 0.6707 0.7656 0.6661 0.6796 0.2366 0.1222 0.6389 0.7596 0.6917 0.7581 0.1612 0.7601 0.1477 0.6392 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023230523 -1468.212047325928 5.63495 -3.58992 2.04504 -10.53758 12.07159 1.53401 6.75224 -7.42814 -0.67589 2.64427 6.72121 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1837,1.25,-.6976;-.208,.569,-1.9596;-.1385,2.627,-.9843;-1.3822,.9476,-.0425;.9142,.8245,.1314;-.8479,-1.367,-1.9001;-1.8571,-2.4917,-.3199;1.6917,-2.9958,-1.2717;2.3407,-2.4268,-1.7613;-.6042,-2.4096,2.2989;.2669,-2.1496,1.7925;2.043,-3.8917,-1.2943;-1.364,-2.4739,1.5767;-.949,-2.3191,-1.7837;-.0375,-2.6335,-1.6242;-2.3459,-2.5991,.5313;-2.9738,-1.8389,.5816;1.6345,.1309,-4.1878;1.2238,-.048,-5.0402;.9098,.1203,-3.5491;3.3827,-1.3724,-2.5429;3.5072,-.6195,-1.9383;2.8317,-.9947,-3.2503;1.4711,-1.7122,1.0872;1.2547,-.8126,.7636;1.5803,-2.249,.2682;-1.8584,2.961,2.4826;-.976,2.5552,2.6062;-1.9204,3.1046,1.5328;-3.3168,.7486,2.9897;-4.0064,.9729,3.6231;-2.8548,1.5988,2.784;-4.0746,-.5131,.6692;-3.8543,-.0599,1.51;-3.7116,.0659,-.0084;-1.0275,-.4791,3.887;-1.905,-.1022,3.6612;-.3968,.2049,3.5844;.5167,1.553,2.7516;.7503,1.3085,1.8304;1.294,1.9837,3.1209;2.5184,2.5992,-3.146;2.2108,1.8374,-3.6707;1.7136,2.9555,-2.7548;3.342,1.0619,-1.054;4.0517,1.4888,-.5632;1.8022,.9883,-.2592;3.1305,1.6665,-1.8024;-.8115,-1.6331,2.9422; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2104.0502022690 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.969e-02 Time for diagonalization 0.027 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 0.051 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1837,1.25,-.6976;-.208,.569,-1.9596;-.1385,2.627,-.9843;-1.3822,.9476,-.0425;.9142,.8245,.1314;-.8479,-1.367,-1.9001;-1.8571,-2.4917,-.3199;1.6917,-2.9958,-1.2717;2.3407,-2.4268,-1.7613;-.6042,-2.4096,2.2989;.2669,-2.1496,1.7925;2.043,-3.8917,-1.2943;-1.364,-2.4739,1.5767;-.949,-2.3191,-1.7837;-.0375,-2.6335,-1.6242;-2.3459,-2.5991,.5313;-2.9738,-1.8389,.5816;1.6345,.1309,-4.1878;1.2238,-.048,-5.0402;.9098,.1203,-3.5491;3.3827,-1.3724,-2.5429;3.5072,-.6195,-1.9383;2.8317,-.9947,-3.2503;1.4711,-1.7122,1.0872;1.2547,-.8126,.7636;1.5803,-2.249,.2682;-1.8584,2.961,2.4826;-.976,2.5552,2.6062;-1.9204,3.1046,1.5328;-3.3168,.7486,2.9897;-4.0064,.9729,3.6231;-2.8548,1.5988,2.784;-4.0746,-.5131,.6692;-3.8543,-.0599,1.51;-3.7116,.0659,-.0084;-1.0275,-.4791,3.887;-1.905,-.1022,3.6612;-.3968,.2049,3.5844;.5167,1.553,2.7516;.7503,1.3085,1.8304;1.294,1.9837,3.1209;2.5184,2.5992,-3.146;2.2108,1.8374,-3.6707;1.7136,2.9555,-2.7548;3.342,1.0619,-1.054;4.0517,1.4888,-.5632;1.8022,.9883,-.2592;3.1305,1.6665,-1.8024;-.8115,-1.6331,2.9422; 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 3463 GEPOL Volume 2049.1475 GEPOL Surface-area 1495.7487 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36053547 2104.05020227 -3572.41073774 -6228.65105028 2656.24031254 -0.10610722 -2927.47255872 1459.11202324 2.00633845 91.000241392773 91.000241392773 182.000482785546 -94.324615679869 -8.221330452126 -102.545946131995 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.682754 -0.427541 -0.415728 -0.410930 -0.796015 0.460402 0.465577 -0.899956 0.476016 -0.927052 0.500795 0.472497 0.501370 -0.927812 0.463021 -0.952599 0.465030 -0.872618 0.478528 0.471112 -0.926898 0.457065 0.458150 -0.948284 0.473287 0.471091 -0.908408 0.465939 0.465083 -0.893475 0.472992 0.472309 -0.912379 0.465964 0.456625 -0.934523 0.466758 0.466273 -0.896049 0.489580 0.473186 -0.900398 0.461855 0.462968 -0.893682 0.472479 0.487882 0.469226 0.498534 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 4.3172 9.4275 9.4157 9.4109 8.7960 0.5396 0.5344 8.9000 0.5240 8.9271 0.4992 0.5275 0.4986 8.9278 0.5370 8.9526 0.5350 8.8726 0.5215 0.5289 8.9269 0.5429 0.5419 8.9483 0.5267 0.5289 8.9084 0.5341 0.5349 8.8935 0.5270 0.5277 8.9124 0.5340 0.5434 8.9345 0.5332 0.5337 8.8960 0.5104 0.5268 8.9004 0.5381 0.5370 8.8937 0.5275 0.5121 0.5308 0.5015 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.6828 -0.4275 -0.4157 -0.4109 -0.7960 0.4604 0.4656 -0.9000 0.4760 -0.9271 0.5008 0.4725 0.5014 -0.9278 0.4630 -0.9526 0.4650 -0.8726 0.4785 0.4711 -0.9269 0.4571 0.4581 -0.9483 0.4733 0.4711 -0.9084 0.4659 0.4651 -0.8935 0.4730 0.4723 -0.9124 0.4660 0.4566 -0.9345 0.4668 0.4663 -0.8960 0.4896 0.4732 -0.9004 0.4619 0.4630 -0.8937 0.4725 0.4879 0.4692 0.4985 3.6844 0.9845 0.9810 0.9846 1.8617 0.7979 0.8112 1.6934 0.7991 1.6429 0.7747 0.7620 0.7736 1.6201 0.8082 1.6054 0.8129 1.7152 0.7571 0.7859 1.6246 0.8100 0.8078 1.6151 0.7989 0.8044 1.6436 0.8049 0.7731 1.7027 0.7610 0.8021 1.6366 0.8058 0.7834 1.6315 0.8059 0.8039 1.6969 0.7777 0.7620 1.6507 0.8056 0.7791 1.6965 0.7621 0.7794 0.8034 0.7796 3.6844 0.9845 0.9810 0.9846 1.8617 0.7979 0.8112 1.6934 0.7991 1.6429 0.7747 0.7620 0.7736 1.6201 0.8082 1.6054 0.8129 1.7152 0.7571 0.7859 1.6246 0.8100 0.8078 1.6151 0.7989 0.8044 1.6436 0.8049 0.7731 1.7027 0.7610 0.8021 1.6366 0.8058 0.7834 1.6315 0.8059 0.8039 1.6969 0.7777 0.7620 1.6507 0.8056 0.7791 1.6965 0.7621 0.7794 0.8034 0.7796 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8090 0.9256 0.9176 0.9200 0.1307 0.1292 0.6211 0.7261 0.1627 0.6464 0.6179 0.7595 0.1248 0.1514 0.1780 0.5260 0.5099 0.5415 0.2470 0.2610 0.6820 0.6439 0.1672 0.7557 0.7089 0.1080 0.1150 0.7019 0.7017 0.1092 0.6589 0.6496 0.6737 0.7625 0.1685 0.1294 0.7596 0.6290 0.1342 0.1396 0.6710 0.7654 0.6661 0.6797 0.2370 0.1220 0.6394 0.7595 0.6918 0.7581 0.1612 0.7601 0.1476 0.6393 0 1 0 2 0 3 0 4 4 24 4 39 4 46 5 13 6 13 6 15 7 8 7 11 7 14 7 25 8 20 9 10 9 12 9 48 10 23 12 15 13 14 15 16 16 32 17 18 17 19 17 22 17 42 20 21 20 22 21 44 23 24 23 25 26 27 26 28 26 31 27 38 29 30 29 31 29 33 29 36 32 33 32 34 35 36 35 37 35 48 37 38 38 39 38 40 41 42 41 43 41 47 44 45 44 46 44 47 -0.023227902 -1468.212050444748 5.72911 -3.66101 2.06810 -10.58190 12.10745 1.52555 6.82665 -7.48789 -0.66124 2.65360 6.74491 Orca 5.0.4 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 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1837,1.25,-.6976;-.208,.569,-1.9596;-.1385,2.627,-.9843;-1.3822,.9476,-.0425;.9142,.8245,.1314;-.8479,-1.367,-1.9001;-1.8571,-2.4917,-.3199;1.6917,-2.9958,-1.2717;2.3407,-2.4268,-1.7613;-.6042,-2.4096,2.2989;.2669,-2.1496,1.7925;2.043,-3.8917,-1.2943;-1.364,-2.4739,1.5767;-.949,-2.3191,-1.7837;-.0375,-2.6335,-1.6242;-2.3459,-2.5991,.5313;-2.9738,-1.8389,.5816;1.6345,.1309,-4.1878;1.2238,-.048,-5.0402;.9098,.1203,-3.5491;3.3827,-1.3724,-2.5429;3.5072,-.6195,-1.9383;2.8317,-.9947,-3.2503;1.4711,-1.7122,1.0872;1.2547,-.8126,.7636;1.5803,-2.249,.2682;-1.8584,2.961,2.4826;-.976,2.5552,2.6062;-1.9204,3.1046,1.5328;-3.3168,.7486,2.9897;-4.0064,.9729,3.6231;-2.8548,1.5988,2.784;-4.0746,-.5131,.6692;-3.8543,-.0599,1.51;-3.7116,.0659,-.0084;-1.0275,-.4791,3.887;-1.905,-.1022,3.6612;-.3968,.2049,3.5844;.5167,1.553,2.7516;.7503,1.3085,1.8304;1.294,1.9837,3.1209;2.5184,2.5992,-3.146;2.2108,1.8374,-3.6707;1.7136,2.9555,-2.7548;3.342,1.0619,-1.054;4.0517,1.4888,-.5632;1.8022,.9883,-.2592;3.1305,1.6665,-1.8024;-.8115,-1.6331,2.9422; 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 1261 RIJ-ON(X) (HFX calculated with O(N)) on functions 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 345 ENuc 2104.0502022690 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.969e-02 Time for diagonalization 0.027 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 0.051 sec 0 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;10;14;16;8;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;/rA:49nB4FFFOHHOHO3HHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;s10;/rC:-.1837,1.25,-.6976;-.208,.569,-1.9596;-.1385,2.627,-.9843;-1.3822,.9476,-.0425;.9142,.8245,.1314;-.8479,-1.367,-1.9001;-1.8571,-2.4917,-.3199;1.6917,-2.9958,-1.2717;2.3407,-2.4268,-1.7613;-.6042,-2.4096,2.2989;.2669,-2.1496,1.7925;2.043,-3.8917,-1.2943;-1.364,-2.4739,1.5767;-.949,-2.3191,-1.7837;-.0375,-2.6335,-1.6242;-2.3459,-2.5991,.5313;-2.9738,-1.8389,.5816;1.6345,.1309,-4.1878;1.2238,-.048,-5.0402;.9098,.1203,-3.5491;3.3827,-1.3724,-2.5429;3.5072,-.6195,-1.9383;2.8317,-.9947,-3.2503;1.4711,-1.7122,1.0872;1.2547,-.8126,.7636;1.5803,-2.249,.2682;-1.8584,2.961,2.4826;-.976,2.5552,2.6062;-1.9204,3.1046,1.5328;-3.3168,.7486,2.9897;-4.0064,.9729,3.6231;-2.8548,1.5988,2.784;-4.0746,-.5131,.6692;-3.8543,-.0599,1.51;-3.7116,.0659,-.0084;-1.0275,-.4791,3.887;-1.905,-.1022,3.6612;-.3968,.2049,3.5844;.5167,1.553,2.7516;.7503,1.3085,1.8304;1.294,1.9837,3.1209;2.5184,2.5992,-3.146;2.2108,1.8374,-3.6707;1.7136,2.9555,-2.7548;3.342,1.0619,-1.054;4.0517,1.4888,-.5632;1.8022,.9883,-.2592;3.1305,1.6665,-1.8024;-.8115,-1.6331,2.9422; 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 3463 GEPOL Volume 2049.1475 GEPOL Surface-area 1495.7487 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1468.36055026 2104.05020227 -3572.41075253 -6228.65215875 2656.24140622 -0.10610732 -2927.47368021 1459.11312995 2.00633770 91.000241394978 91.000241394978 182.000482789955 -94.324643073604 -8.221331302653 -102.545974376257 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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