Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1107,.2138,-.0735;-3.0546,.399,-.0989;-1.6661,.9969,-.4661;1.4179,1.2349,1.1084;.9189,.957,-3.6754;.1375,-3.5962,2.0072;-.6808,2.2973,-1.0771;-1.1548,3.0296,-1.4853;1.4752,.2278,1.2717;.5737,-.0502,1.7035;-.091,1.936,-1.7733;1.5194,-.246,.3357;1.147,1.1745,-2.7656;1.9168,1.7494,-2.8288;1.2276,2.734,.8195;.8317,3.1278,1.6053;-.6914,-3.1761,1.7549;-1.3814,-3.7321,2.132;-.7619,-.4447,2.2223;-1.3462,-.1648,1.4839;-.7621,-1.4225,2.171;-.8641,-2.1565,-.9178;-.8205,-2.6237,-.0668;-1.3921,-1.3608,-.7193;1.5325,-.9246,-.9441;.6731,-1.4165,-.9807;1.4558,-.2296,-1.6266;.5074,2.7132,.1514; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.1746187303 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.465e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.329 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1107,.2138,-.0735;-3.0546,.399,-.0989;-1.6661,.9969,-.4661;1.4179,1.2349,1.1084;.9189,.957,-3.6754;.1375,-3.5962,2.0072;-.6808,2.2973,-1.0771;-1.1548,3.0296,-1.4853;1.4752,.2278,1.2717;.5737,-.0502,1.7035;-.091,1.936,-1.7733;1.5194,-.246,.3357;1.147,1.1745,-2.7656;1.9168,1.7494,-2.8288;1.2276,2.734,.8195;.8317,3.1278,1.6053;-.6914,-3.1761,1.7549;-1.3814,-3.7321,2.132;-.7619,-.4447,2.2223;-1.3462,-.1648,1.4839;-.7621,-1.4225,2.171;-.8641,-2.1565,-.9178;-.8205,-2.6237,-.0668;-1.3921,-1.3608,-.7193;1.5325,-.9246,-.9441;.6731,-1.4165,-.9807;1.4558,-.2296,-1.6266;.5074,2.7132,.1514; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2007 GEPOL Volume 1049.5943 GEPOL Surface-area 831.1744 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05028862 626.17461873 -1313.22490735 -2180.79715538 867.57224803 -0.14518690 -1369.66746957 682.61718095 2.00649428 44.999892114427 44.999892114427 89.999784228854 -45.134729105236 -4.028786077480 -49.163515182716 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2732 -531.0153 -530.8543 -530.6969 -530.5603 -530.4601 -530.3337 -530.3025 -530.0424 -31.7742 -31.0231 -30.8269 -30.7057 -30.5049 -30.3363 -30.2034 -29.9742 -29.7707 -17.0099 -16.9181 -16.6687 -16.5281 -16.4488 -16.3389 -16.2196 -16.1387 -16.0842 -15.8404 -13.8448 -13.4774 -13.4078 -12.8020 -12.5901 -12.4203 -12.2113 -12.0821 -11.5754 -10.7467 -10.6342 -10.5117 -10.4875 -10.3245 -10.3053 -10.2454 -9.9597 2.6364 3.3833 4.0275 4.4286 4.9165 5.6219 6.0764 6.1298 6.2584 6.8471 7.6045 8.0158 8.5649 8.8394 9.1102 9.3880 9.5489 10.1797 10.3483 20.5390 21.1244 22.0009 22.6132 22.9432 23.1822 23.4356 23.6787 24.1599 24.3362 24.7748 24.9186 25.5105 25.7595 26.1754 26.4676 26.9037 27.2282 27.2926 27.7193 28.0122 28.1293 28.9511 29.3393 29.3929 29.7135 30.2328 30.7501 30.8944 31.2194 31.5722 31.7465 32.0330 32.1213 32.4579 33.0228 33.3688 33.9761 34.5603 35.1605 36.4085 36.9590 37.3734 37.5330 39.1047 39.8312 46.6528 46.7634 46.9271 47.2047 47.6924 47.7965 47.8938 47.9324 47.9823 48.0607 48.1096 48.1486 48.1852 48.2375 48.2664 48.3507 48.4191 48.4974 48.5601 48.6206 48.7916 49.1259 49.5632 49.8138 50.3012 50.9707 52.1417 52.7370 52.7685 53.0759 53.2282 54.0261 54.0992 54.4316 55.6067 64.9234 65.0810 67.9686 68.6847 69.1057 69.4927 70.3243 70.8490 72.1300 72.2635 72.9971 73.4679 74.1367 74.2937 74.4271 75.2827 75.6830 78.4321 79.3428 686.8210 687.6591 689.5559 691.6570 693.3844 695.0825 695.8338 696.3126 698.7036 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894491 0.473108 0.478424 0.499299 0.487739 0.482510 -0.885692 0.479187 -0.914077 0.497288 0.484279 0.501670 -0.846259 0.486616 -0.898809 0.473770 -0.850646 0.483137 -0.931270 0.468381 0.469845 -0.931050 0.456760 0.457616 -0.938206 0.465071 0.470282 0.475518 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5269 0.5216 0.5007 0.5123 0.5175 8.8857 0.5208 8.9141 0.5027 0.5157 0.4983 8.8463 0.5134 8.8988 0.5262 8.8506 0.5169 8.9313 0.5316 0.5302 8.9310 0.5432 0.5424 8.9382 0.5349 0.5297 0.5245 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4731 0.4784 0.4993 0.4877 0.4825 -0.8857 0.4792 -0.9141 0.4973 0.4843 0.5017 -0.8463 0.4866 -0.8988 0.4738 -0.8506 0.4831 -0.9313 0.4684 0.4698 -0.9310 0.4568 0.4576 -0.9382 0.4651 0.4703 0.4755 1.6965 0.7616 0.7916 0.7796 0.7469 0.7515 1.7180 0.7560 1.6613 0.7807 0.7823 0.7733 1.7608 0.7473 1.6697 0.7608 1.7458 0.7511 1.6400 0.8041 0.8004 1.6200 0.8087 0.8116 1.6271 0.8135 0.7984 0.7953 1.6965 0.7616 0.7916 0.7796 0.7469 0.7515 1.7180 0.7560 1.6613 0.7807 0.7823 0.7733 1.7608 0.7473 1.6697 0.7608 1.7458 0.7511 1.6400 0.8041 0.8004 1.6200 0.8087 0.8116 1.6271 0.8135 0.7984 0.7953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.6481 0.1364 0.1170 0.1403 0.5560 0.2237 0.7461 0.7508 0.7544 0.6478 0.1393 0.5290 0.5113 0.2507 0.1311 0.2606 0.7466 0.1166 0.7609 0.6542 0.7504 0.1240 0.1014 0.6650 0.6744 0.7067 0.6925 0.1784 0.6348 0.6802 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011080138 -686.979529554193 -1.89756 0.39789 -1.49966 1.17146 0.35390 1.52535 -1.35321 0.07904 -1.27417 2.48982 6.32862 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1113,.2149,-.0741;-3.0548,.4017,-.1015;-1.6648,.9978,-.4648;1.4173,1.2358,1.1071;.9104,.9532,-3.6703;.1371,-3.5976,2.0083;-.6791,2.2984,-1.0754;-1.151,3.0321,-1.4831;1.4757,.2289,1.2726;.5739,-.0506,1.7029;-.0935,1.9329,-1.7732;1.5232,-.2478,.3383;1.1474,1.1756,-2.763;1.9167,1.7514,-2.8371;1.2281,2.7357,.8222;.8224,3.1252,1.6045;-.6911,-3.1768,1.7543;-1.382,-3.7326,2.1298;-.7619,-.4452,2.2209;-1.3465,-.1655,1.4826;-.7621,-1.423,2.1697;-.8616,-2.155,-.9169;-.8221,-2.6236,-.0663;-1.3906,-1.3597,-.7192;1.5339,-.9233,-.9431;.6759,-1.4182,-.9776;1.4541,-.23,-1.6268;.5134,2.7125,.1475; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.2097140931 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.467e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.029 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1113,.2149,-.0741;-3.0548,.4017,-.1015;-1.6648,.9978,-.4648;1.4173,1.2358,1.1071;.9104,.9532,-3.6703;.1371,-3.5976,2.0083;-.6791,2.2984,-1.0754;-1.151,3.0321,-1.4831;1.4757,.2289,1.2726;.5739,-.0506,1.7029;-.0935,1.9329,-1.7732;1.5232,-.2478,.3383;1.1474,1.1756,-2.763;1.9167,1.7514,-2.8371;1.2281,2.7357,.8222;.8224,3.1252,1.6045;-.6911,-3.1768,1.7543;-1.382,-3.7326,2.1298;-.7619,-.4452,2.2209;-1.3465,-.1655,1.4826;-.7621,-1.423,2.1697;-.8616,-2.155,-.9169;-.8221,-2.6236,-.0663;-1.3906,-1.3597,-.7192;1.5339,-.9233,-.9431;.6759,-1.4182,-.9776;1.4541,-.23,-1.6268;.5134,2.7125,.1475; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2006 GEPOL Volume 1049.5639 GEPOL Surface-area 831.0258 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05030383 626.20971409 -1313.26001792 -2180.86595645 867.60593852 -0.14523009 -1369.66217703 682.61187320 2.00650213 44.999891282166 44.999891282166 89.999782564332 -45.134200303200 -4.028787069314 -49.162987372515 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2721 -531.0087 -530.8544 -530.6982 -530.5593 -530.4604 -530.3336 -530.2990 -530.0437 -31.7719 -31.0131 -30.8268 -30.7034 -30.5052 -30.3339 -30.2031 -29.9736 -29.7697 -17.0121 -16.9164 -16.6576 -16.5215 -16.4471 -16.3387 -16.2181 -16.1367 -16.0824 -15.8389 -13.8459 -13.4774 -13.4101 -12.8003 -12.5945 -12.4195 -12.2090 -12.0806 -11.5765 -10.7424 -10.6342 -10.5098 -10.4874 -10.3250 -10.3045 -10.2430 -9.9587 2.6356 3.3820 4.0244 4.4308 4.9184 5.6222 6.0665 6.1293 6.2606 6.8462 7.6062 8.0178 8.5643 8.8434 9.1088 9.3927 9.5478 10.1830 10.3488 20.5340 21.1230 22.0106 22.6112 22.9369 23.1777 23.4354 23.6741 24.1609 24.3343 24.7664 24.9147 25.5037 25.7530 26.1800 26.4636 26.9062 27.2272 27.2915 27.7195 28.0194 28.1267 28.9550 29.3408 29.3975 29.7195 30.2351 30.7411 30.8942 31.2234 31.5794 31.7488 32.0502 32.1316 32.4533 33.0158 33.3637 33.9804 34.5651 35.1658 36.4152 36.9600 37.3655 37.5275 39.0966 39.8382 46.6564 46.7647 46.9317 47.2036 47.6948 47.7949 47.8965 47.9371 47.9818 48.0594 48.1103 48.1469 48.1854 48.2381 48.2648 48.3527 48.4198 48.4962 48.5628 48.6241 48.7930 49.1208 49.5576 49.8174 50.3072 50.9753 52.1416 52.7367 52.7642 53.0787 53.2301 54.0258 54.0979 54.4315 55.6127 64.8944 65.0803 67.9705 68.6785 69.0982 69.4956 70.3300 70.8609 72.0836 72.2600 73.0201 73.4890 74.1383 74.2968 74.4114 75.3040 75.6754 78.4433 79.3477 686.8248 687.6589 689.5619 691.6592 693.3918 695.0898 695.8361 696.3160 698.6986 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894517 0.473122 0.478394 0.499264 0.487670 0.482528 -0.885739 0.479191 -0.914194 0.497289 0.484387 0.501753 -0.846025 0.486712 -0.898812 0.473685 -0.850632 0.483116 -0.931279 0.468398 0.469849 -0.930990 0.456836 0.457606 -0.938473 0.465143 0.470224 0.475493 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5269 0.5216 0.5007 0.5123 0.5175 8.8857 0.5208 8.9142 0.5027 0.5156 0.4982 8.8460 0.5133 8.8988 0.5263 8.8506 0.5169 8.9313 0.5316 0.5302 8.9310 0.5432 0.5424 8.9385 0.5349 0.5298 0.5245 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4731 0.4784 0.4993 0.4877 0.4825 -0.8857 0.4792 -0.9142 0.4973 0.4844 0.5018 -0.8460 0.4867 -0.8988 0.4737 -0.8506 0.4831 -0.9313 0.4684 0.4698 -0.9310 0.4568 0.4576 -0.9385 0.4651 0.4702 0.4755 1.6964 0.7616 0.7916 0.7797 0.7469 0.7514 1.7182 0.7560 1.6612 0.7807 0.7822 0.7733 1.7612 0.7473 1.6699 0.7609 1.7458 0.7511 1.6400 0.8041 0.8004 1.6202 0.8086 0.8116 1.6268 0.8134 0.7985 0.7954 1.6964 0.7616 0.7916 0.7797 0.7469 0.7514 1.7182 0.7560 1.6612 0.7807 0.7822 0.7733 1.7612 0.7473 1.6699 0.7609 1.7458 0.7511 1.6400 0.8041 0.8004 1.6202 0.8086 0.8116 1.6268 0.8134 0.7985 0.7954 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7595 0.6481 0.1364 0.1169 0.1402 0.5557 0.2239 0.7461 0.7508 0.7544 0.6475 0.1397 0.5289 0.5114 0.2507 0.1313 0.2605 0.7466 0.1168 0.7610 0.6539 0.7504 0.1240 0.1015 0.6649 0.6744 0.7066 0.6925 0.1785 0.6345 0.6801 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011082281 -686.979516634440 -1.91474 0.39634 -1.51840 1.15225 0.35336 1.50561 -1.37133 0.07746 -1.29387 2.49930 6.35271 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1113,.2156,-.0744;-3.0547,.403,-.1025;-1.6644,.998,-.4657;1.417,1.2367,1.111;.9057,.9508,-3.6687;.1365,-3.5989,2.0083;-.6785,2.2984,-1.0757;-1.1494,3.0334,-1.4822;1.4757,.2291,1.2726;.5743,-.0516,1.703;-.09,1.936,-1.7729;1.5208,-.2437,.3363;1.1461,1.1736,-2.7623;1.9151,1.7498,-2.8402;1.2274,2.7354,.8208;.824,3.1257,1.6038;-.6914,-3.1777,1.754;-1.3826,-3.7334,2.1292;-.7618,-.4459,2.2201;-1.3462,-.1656,1.4818;-.7626,-1.4237,2.1685;-.8607,-2.155,-.9163;-.8198,-2.6228,-.0653;-1.3893,-1.3596,-.7183;1.5346,-.9241,-.9421;.675,-1.4164,-.9783;1.458,-.2305,-1.626;.5092,2.7106,.1497; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.2772336110 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.463e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.125 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1113,.2156,-.0744;-3.0547,.403,-.1025;-1.6644,.998,-.4657;1.417,1.2367,1.111;.9057,.9508,-3.6687;.1365,-3.5989,2.0083;-.6785,2.2984,-1.0757;-1.1494,3.0334,-1.4822;1.4757,.2291,1.2726;.5743,-.0516,1.703;-.09,1.936,-1.7729;1.5208,-.2437,.3363;1.1461,1.1736,-2.7623;1.9151,1.7498,-2.8402;1.2274,2.7354,.8208;.824,3.1257,1.6038;-.6914,-3.1777,1.754;-1.3826,-3.7334,2.1292;-.7618,-.4459,2.2201;-1.3462,-.1656,1.4818;-.7626,-1.4237,2.1685;-.8607,-2.155,-.9163;-.8198,-2.6228,-.0653;-1.3893,-1.3596,-.7183;1.5346,-.9241,-.9421;.675,-1.4164,-.9783;1.458,-.2305,-1.626;.5092,2.7106,.1497; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2007 GEPOL Volume 1049.4089 GEPOL Surface-area 830.8751 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.05031385 626.27723361 -1313.32754746 -2181.00022620 867.67267874 -0.14535429 -1369.66379759 682.61348374 2.00649977 44.999889103541 44.999889103541 89.999778207083 -45.134375349184 -4.028842295806 -49.163217644990 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2705 -531.0189 -530.8560 -530.6981 -530.5553 -530.4595 -530.3342 -530.2958 -530.0446 -31.7722 -31.0169 -30.8277 -30.7046 -30.5051 -30.3344 -30.2024 -29.9737 -29.7700 -17.0101 -16.9149 -16.6580 -16.5224 -16.4474 -16.3390 -16.2146 -16.1372 -16.0820 -15.8393 -13.8477 -13.4775 -13.4111 -12.8036 -12.5942 -12.4203 -12.2086 -12.0820 -11.5769 -10.7444 -10.6352 -10.5118 -10.4860 -10.3243 -10.3044 -10.2432 -9.9599 2.6364 3.3822 4.0232 4.4314 4.9189 5.6236 6.0632 6.1287 6.2621 6.8475 7.6097 8.0200 8.5676 8.8480 9.1125 9.3958 9.5496 10.1829 10.3525 20.5308 21.1232 22.0052 22.6112 22.9327 23.1768 23.4334 23.6799 24.1537 24.3344 24.7674 24.9171 25.5008 25.7600 26.1840 26.4677 26.9072 27.2280 27.2928 27.7188 28.0252 28.1324 28.9564 29.3371 29.4031 29.7229 30.2374 30.7419 30.8955 31.2219 31.5809 31.7515 32.0492 32.1379 32.4567 33.0186 33.3650 33.9738 34.5645 35.1619 36.4155 36.9595 37.3742 37.5305 39.1028 39.8409 46.6576 46.7643 46.9293 47.2073 47.6914 47.7915 47.8960 47.9348 47.9814 48.0616 48.1102 48.1494 48.1860 48.2381 48.2673 48.3517 48.4194 48.4974 48.5641 48.6234 48.7911 49.1246 49.5656 49.8159 50.3083 50.9676 52.1419 52.7318 52.7703 53.0752 53.2292 54.0186 54.1001 54.4378 55.5992 64.8913 65.0799 67.9908 68.6937 69.1164 69.5053 70.3379 70.8740 72.0821 72.2583 73.0159 73.4758 74.1346 74.2992 74.4416 75.3047 75.6876 78.4325 79.3526 686.8230 687.6608 689.5697 691.6671 693.3945 695.1097 695.8411 696.3251 698.7106 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894544 0.473120 0.478408 0.499221 0.487712 0.482549 -0.885747 0.479202 -0.914196 0.497270 0.484445 0.501704 -0.846104 0.486815 -0.898885 0.473603 -0.850624 0.483132 -0.931288 0.468397 0.469871 -0.930977 0.456861 0.457616 -0.938435 0.465134 0.470237 0.475503 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5269 0.5216 0.5008 0.5123 0.5175 8.8857 0.5208 8.9142 0.5027 0.5156 0.4983 8.8461 0.5132 8.8989 0.5264 8.8506 0.5169 8.9313 0.5316 0.5301 8.9310 0.5431 0.5424 8.9384 0.5349 0.5298 0.5245 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4731 0.4784 0.4992 0.4877 0.4825 -0.8857 0.4792 -0.9142 0.4973 0.4844 0.5017 -0.8461 0.4868 -0.8989 0.4736 -0.8506 0.4831 -0.9313 0.4684 0.4699 -0.9310 0.4569 0.4576 -0.9384 0.4651 0.4702 0.4755 1.6964 0.7616 0.7916 0.7797 0.7468 0.7514 1.7182 0.7560 1.6611 0.7807 0.7822 0.7733 1.7613 0.7472 1.6698 0.7609 1.7459 0.7511 1.6400 0.8041 0.8003 1.6202 0.8086 0.8115 1.6269 0.8134 0.7984 0.7954 1.6964 0.7616 0.7916 0.7797 0.7468 0.7514 1.7182 0.7560 1.6611 0.7807 0.7822 0.7733 1.7613 0.7472 1.6698 0.7609 1.7459 0.7511 1.6400 0.8041 0.8003 1.6202 0.8086 0.8115 1.6269 0.8134 0.7984 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.6481 0.1364 0.1169 0.1402 0.5557 0.2240 0.7461 0.7508 0.7544 0.6472 0.1400 0.5290 0.5113 0.2506 0.1315 0.2606 0.7465 0.1167 0.7611 0.6536 0.7504 0.1240 0.1016 0.6649 0.6744 0.7064 0.6926 0.1786 0.6344 0.6801 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011084658 -686.979499205800 -1.91486 0.39574 -1.51912 1.16199 0.35285 1.51484 -1.36879 0.07656 -1.29222 2.50446 6.36582 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1108,.2165,-.0752;-3.0542,.4037,-.1027;-1.6643,.9998,-.4651;1.4184,1.2368,1.1086;.9043,.9495,-3.6695;.136,-3.5999,2.0074;-.6768,2.2997,-1.075;-1.1482,3.0342,-1.482;1.4759,.2296,1.2732;.5735,-.0488,1.7029;-.0891,1.9362,-1.7724;1.5225,-.2459,.3382;1.1432,1.1722,-2.7632;1.9124,1.7474,-2.84;1.2265,2.7356,.8217;.8204,3.1238,1.6047;-.6919,-3.1786,1.7534;-1.3831,-3.734,2.129;-.7619,-.4465,2.2193;-1.3465,-.1666,1.481;-.7616,-1.4242,2.1677;-.8595,-2.1546,-.9159;-.819,-2.6225,-.0649;-1.3882,-1.3592,-.7183;1.5355,-.924,-.9416;.6763,-1.417,-.9772;1.4571,-.2291,-1.624;.5103,2.7129,.1484; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.3116370505 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.464e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.034 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1108,.2165,-.0752;-3.0542,.4037,-.1027;-1.6643,.9998,-.4651;1.4184,1.2368,1.1086;.9043,.9495,-3.6695;.136,-3.5999,2.0074;-.6768,2.2997,-1.075;-1.1482,3.0342,-1.482;1.4759,.2296,1.2732;.5735,-.0488,1.7029;-.0891,1.9362,-1.7724;1.5225,-.2459,.3382;1.1432,1.1722,-2.7632;1.9124,1.7474,-2.84;1.2265,2.7356,.8217;.8204,3.1238,1.6047;-.6919,-3.1786,1.7534;-1.3831,-3.734,2.129;-.7619,-.4465,2.2193;-1.3465,-.1666,1.481;-.7616,-1.4242,2.1677;-.8595,-2.1546,-.9159;-.819,-2.6225,-.0649;-1.3882,-1.3592,-.7183;1.5355,-.924,-.9416;.6763,-1.417,-.9772;1.4571,-.2291,-1.624;.5103,2.7129,.1484; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2006 GEPOL Volume 1049.3613 GEPOL Surface-area 830.7520 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.05038349 626.31163705 -1313.36202054 -2181.06607003 867.70404949 -0.14534107 -1369.66613232 682.61574883 2.00649653 44.999891082566 44.999891082566 89.999782165132 -45.134488202446 -4.028878011386 -49.163366213832 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2706 -531.0219 -530.8556 -530.6962 -530.5582 -530.4598 -530.3343 -530.3010 -530.0457 -31.7714 -31.0240 -30.8280 -30.7056 -30.5044 -30.3356 -30.2007 -29.9739 -29.7706 -17.0090 -16.9149 -16.6624 -16.5261 -16.4479 -16.3385 -16.2133 -16.1380 -16.0825 -15.8404 -13.8477 -13.4812 -13.4137 -12.8034 -12.5953 -12.4208 -12.2099 -12.0821 -11.5772 -10.7475 -10.6355 -10.5111 -10.4854 -10.3241 -10.3042 -10.2434 -9.9602 2.6370 3.3830 4.0246 4.4315 4.9189 5.6238 6.0667 6.1289 6.2635 6.8465 7.6109 8.0226 8.5683 8.8542 9.1132 9.3959 9.5482 10.1854 10.3510 20.5338 21.1223 22.0034 22.6113 22.9301 23.1759 23.4331 23.6772 24.1526 24.3354 24.7669 24.9105 25.5045 25.7561 26.1816 26.4649 26.9080 27.2294 27.2943 27.7210 28.0233 28.1297 28.9600 29.3372 29.4049 29.7210 30.2351 30.7489 30.8985 31.2204 31.5860 31.7482 32.0490 32.1355 32.4585 33.0209 33.3655 33.9786 34.5675 35.1663 36.4200 36.9656 37.3765 37.5318 39.1004 39.8392 46.6585 46.7628 46.9304 47.2029 47.6901 47.7899 47.8948 47.9308 47.9821 48.0609 48.1095 48.1478 48.1860 48.2370 48.2643 48.3522 48.4212 48.4978 48.5633 48.6250 48.7903 49.1212 49.5598 49.8161 50.3093 50.9693 52.1429 52.7321 52.7706 53.0763 53.2272 54.0180 54.0993 54.4400 55.6043 64.9043 65.0805 67.9901 68.6903 69.1125 69.5089 70.3385 70.8726 72.1040 72.2593 73.0198 73.4857 74.1367 74.3063 74.4467 75.3131 75.6880 78.4404 79.3540 686.8243 687.6589 689.5759 691.6661 693.4003 695.1117 695.8410 696.3237 698.7063 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894536 0.473112 0.478407 0.499207 0.487766 0.482553 -0.885811 0.479208 -0.914223 0.497279 0.484515 0.501636 -0.846106 0.486805 -0.898969 0.473616 -0.850622 0.483154 -0.931309 0.468414 0.469875 -0.930979 0.456914 0.457614 -0.938473 0.465135 0.470313 0.475506 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5269 0.5216 0.5008 0.5122 0.5174 8.8858 0.5208 8.9142 0.5027 0.5155 0.4984 8.8461 0.5132 8.8990 0.5264 8.8506 0.5168 8.9313 0.5316 0.5301 8.9310 0.5431 0.5424 8.9385 0.5349 0.5297 0.5245 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4731 0.4784 0.4992 0.4878 0.4826 -0.8858 0.4792 -0.9142 0.4973 0.4845 0.5016 -0.8461 0.4868 -0.8990 0.4736 -0.8506 0.4832 -0.9313 0.4684 0.4699 -0.9310 0.4569 0.4576 -0.9385 0.4651 0.4703 0.4755 1.6964 0.7616 0.7916 0.7797 0.7468 0.7514 1.7182 0.7560 1.6611 0.7807 0.7821 0.7733 1.7613 0.7471 1.6697 0.7609 1.7459 0.7511 1.6399 0.8041 0.8003 1.6202 0.8086 0.8115 1.6269 0.8134 0.7984 0.7954 1.6964 0.7616 0.7916 0.7797 0.7468 0.7514 1.7182 0.7560 1.6611 0.7807 0.7821 0.7733 1.7613 0.7471 1.6697 0.7609 1.7459 0.7511 1.6399 0.8041 0.8003 1.6202 0.8086 0.8115 1.6269 0.8134 0.7984 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.6482 0.1364 0.1168 0.1401 0.5557 0.2241 0.7460 0.7508 0.7544 0.6470 0.1402 0.5290 0.5113 0.2506 0.1317 0.2607 0.7465 0.1166 0.7611 0.6534 0.7503 0.1239 0.1017 0.6649 0.6744 0.7063 0.6926 0.1787 0.6344 0.6801 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011086043 -686.979553965203 -1.91473 0.39507 -1.51967 1.16018 0.35138 1.51157 -1.36882 0.07560 -1.29321 2.50332 6.36294 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1103,.2182,-.0754;-3.0537,.4058,-.1042;-1.6631,1.0007,-.4662;1.4168,1.2376,1.1107;.8967,.9454,-3.6673;.1351,-3.6013,2.0073;-.6746,2.3013,-1.0741;-1.1446,3.0369,-1.481;1.4765,.2304,1.2743;.5746,-.0509,1.7033;-.0888,1.9355,-1.772;1.5244,-.2444,.3389;1.1409,1.1706,-2.763;1.909,1.7464,-2.8461;1.2253,2.736,.8234;.8163,3.1242,1.605;-.6923,-3.1796,1.7525;-1.3842,-3.7353,2.1264;-.7618,-.447,2.2184;-1.3459,-.1659,1.4802;-.7629,-1.4248,2.1665;-.8568,-2.1531,-.9151;-.8186,-2.6222,-.0646;-1.3865,-1.3582,-.7181;1.5377,-.9231,-.9403;.6794,-1.418,-.9742;1.4572,-.2298,-1.624;.5108,2.712,.1481; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.3564443298 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.464e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1103,.2182,-.0754;-3.0537,.4058,-.1042;-1.6631,1.0007,-.4662;1.4168,1.2376,1.1107;.8967,.9454,-3.6673;.1351,-3.6013,2.0073;-.6746,2.3013,-1.0741;-1.1446,3.0369,-1.481;1.4765,.2304,1.2743;.5746,-.0509,1.7033;-.0888,1.9355,-1.772;1.5244,-.2444,.3389;1.1409,1.1706,-2.763;1.909,1.7464,-2.8461;1.2253,2.736,.8234;.8163,3.1242,1.605;-.6923,-3.1796,1.7525;-1.3842,-3.7353,2.1264;-.7618,-.447,2.2184;-1.3459,-.1659,1.4802;-.7629,-1.4248,2.1665;-.8568,-2.1531,-.9151;-.8186,-2.6222,-.0646;-1.3865,-1.3582,-.7181;1.5377,-.9231,-.9403;.6794,-1.418,-.9742;1.4572,-.2298,-1.624;.5108,2.712,.1481; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2009 GEPOL Volume 1049.2381 GEPOL Surface-area 830.5575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05033225 626.35644433 -1313.40677658 -2181.15575941 867.74898284 -0.14534775 -1369.66520732 682.61487508 2.00649774 44.999889812027 44.999889812027 89.999779624054 -45.134631356355 -4.028922802898 -49.163554159253 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2682 -531.0136 -530.8559 -530.6992 -530.5496 -530.4600 -530.3337 -530.2954 -530.0468 -31.7697 -31.0239 -30.8280 -30.7047 -30.5026 -30.3343 -30.1981 -29.9733 -29.7699 -17.0091 -16.9129 -16.6607 -16.5269 -16.4479 -16.3378 -16.2112 -16.1376 -16.0807 -15.8408 -13.8475 -13.4812 -13.4150 -12.8030 -12.5942 -12.4207 -12.2065 -12.0806 -11.5773 -10.7454 -10.6356 -10.5106 -10.4826 -10.3246 -10.3031 -10.2418 -9.9596 2.6381 3.3839 4.0251 4.4321 4.9194 5.6248 6.0684 6.1288 6.2636 6.8465 7.6131 8.0255 8.5710 8.8612 9.1136 9.3992 9.5469 10.1891 10.3530 20.5288 21.1229 22.0077 22.6114 22.9301 23.1739 23.4326 23.6768 24.1510 24.3342 24.7638 24.9127 25.5024 25.7533 26.1845 26.4634 26.9080 27.2281 27.2979 27.7213 28.0256 28.1302 28.9605 29.3368 29.4102 29.7276 30.2375 30.7465 30.9035 31.2205 31.5908 31.7473 32.0573 32.1426 32.4586 33.0229 33.3652 33.9788 34.5673 35.1670 36.4218 36.9645 37.3739 37.5300 39.1003 39.8499 46.6600 46.7654 46.9327 47.2062 47.6901 47.7912 47.8939 47.9301 47.9820 48.0607 48.1097 48.1508 48.1873 48.2379 48.2653 48.3531 48.4207 48.4995 48.5663 48.6279 48.7903 49.1200 49.5628 49.8163 50.3133 50.9724 52.1401 52.7315 52.7679 53.0750 53.2291 54.0148 54.0998 54.4418 55.6030 64.9092 65.0804 68.0003 68.6918 69.1139 69.5116 70.3403 70.8760 72.1085 72.2579 73.0335 73.4909 74.1396 74.3051 74.4622 75.3266 75.6817 78.4514 79.3534 686.8292 687.6614 689.5854 691.6694 693.4065 695.1267 695.8436 696.3279 698.7091 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894538 0.473114 0.478378 0.499201 0.487731 0.482566 -0.885887 0.479239 -0.914287 0.497263 0.484617 0.501639 -0.845979 0.486845 -0.899098 0.473549 -0.850630 0.483162 -0.931310 0.468414 0.469887 -0.930952 0.456989 0.457594 -0.938512 0.465152 0.470319 0.475534 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8945 0.5269 0.5216 0.5008 0.5123 0.5174 8.8859 0.5208 8.9143 0.5027 0.5154 0.4984 8.8460 0.5132 8.8991 0.5265 8.8506 0.5168 8.9313 0.5316 0.5301 8.9310 0.5430 0.5424 8.9385 0.5348 0.5297 0.5245 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8945 0.4731 0.4784 0.4992 0.4877 0.4826 -0.8859 0.4792 -0.9143 0.4973 0.4846 0.5016 -0.8460 0.4868 -0.8991 0.4735 -0.8506 0.4832 -0.9313 0.4684 0.4699 -0.9310 0.4570 0.4576 -0.9385 0.4652 0.4703 0.4755 1.6963 0.7616 0.7916 0.7797 0.7468 0.7514 1.7182 0.7560 1.6610 0.7807 0.7820 0.7733 1.7615 0.7471 1.6696 0.7610 1.7459 0.7511 1.6399 0.8041 0.8003 1.6203 0.8085 0.8115 1.6268 0.8134 0.7983 0.7954 1.6963 0.7616 0.7916 0.7797 0.7468 0.7514 1.7182 0.7560 1.6610 0.7807 0.7820 0.7733 1.7615 0.7471 1.6696 0.7610 1.7459 0.7511 1.6399 0.8041 0.8003 1.6203 0.8085 0.8115 1.6268 0.8134 0.7983 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.6483 0.1364 0.1167 0.1401 0.5555 0.2242 0.7461 0.7508 0.7543 0.6467 0.1406 0.5291 0.5112 0.2505 0.1319 0.2607 0.7465 0.1166 0.7611 0.6530 0.7503 0.1239 0.1018 0.6649 0.6745 0.7061 0.6927 0.1787 0.6343 0.6801 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011087413 -686.979484266617 -1.92655 0.39328 -1.53327 1.15097 0.34977 1.50074 -1.37799 0.07360 -1.30439 2.51089 6.38218 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.11,.2184,-.0765;-3.0533,.4064,-.1047;-1.6625,1.0018,-.465;1.4172,1.2379,1.1097;.8941,.9439,-3.6671;.1348,-3.6021,2.0067;-.6745,2.3017,-1.0746;-1.1442,3.0376,-1.481;1.4764,.2308,1.2749;.5741,-.0495,1.7036;-.088,1.9365,-1.7724;1.5248,-.2456,.3403;1.1399,1.1695,-2.7631;1.9083,1.7449,-2.8475;1.2247,2.7364,.8236;.8171,3.1241,1.606;-.6925,-3.18,1.7521;-1.3846,-3.7352,2.1264;-.7622,-.447,2.2181;-1.3464,-.1671,1.4795;-.7617,-1.4248,2.1665;-.8567,-2.1537,-.9151;-.8169,-2.6215,-.064;-1.3856,-1.3582,-.7183;1.5377,-.9233,-.9395;.6781,-1.4158,-.9757;1.4604,-.2297,-1.6233;.5087,2.711,.1499; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.3530650383 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.466e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.11,.2184,-.0765;-3.0533,.4064,-.1047;-1.6625,1.0018,-.465;1.4172,1.2379,1.1097;.8941,.9439,-3.6671;.1348,-3.6021,2.0067;-.6745,2.3017,-1.0746;-1.1442,3.0376,-1.481;1.4764,.2308,1.2749;.5741,-.0495,1.7036;-.088,1.9365,-1.7724;1.5248,-.2456,.3403;1.1399,1.1695,-2.7631;1.9083,1.7449,-2.8475;1.2247,2.7364,.8236;.8171,3.1241,1.606;-.6925,-3.18,1.7521;-1.3846,-3.7352,2.1264;-.7622,-.447,2.2181;-1.3464,-.1671,1.4795;-.7617,-1.4248,2.1665;-.8567,-2.1537,-.9151;-.8169,-2.6215,-.064;-1.3856,-1.3582,-.7183;1.5377,-.9233,-.9395;.6781,-1.4158,-.9757;1.4604,-.2297,-1.6233;.5087,2.711,.1499; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2009 GEPOL Volume 1049.2126 GEPOL Surface-area 830.5831 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05038192 626.35306504 -1313.40344696 -2181.14799150 867.74454454 -0.14538301 -1369.66469361 682.61431169 2.00649865 44.999891029628 44.999891029628 89.999782059256 -45.134459828955 -4.028916970830 -49.163376799785 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2690 -531.0139 -530.8561 -530.6978 -530.5579 -530.4602 -530.3348 -530.3003 -530.0444 -31.7694 -31.0214 -30.8281 -30.7049 -30.5038 -30.3352 -30.1991 -29.9740 -29.7701 -17.0093 -16.9127 -16.6599 -16.5257 -16.4483 -16.3382 -16.2139 -16.1378 -16.0813 -15.8413 -13.8477 -13.4813 -13.4152 -12.8029 -12.5948 -12.4197 -12.2086 -12.0801 -11.5772 -10.7440 -10.6360 -10.5122 -10.4845 -10.3238 -10.3035 -10.2425 -9.9602 2.6378 3.3838 4.0239 4.4318 4.9189 5.6248 6.0662 6.1287 6.2642 6.8455 7.6139 8.0266 8.5718 8.8612 9.1162 9.3981 9.5472 10.1872 10.3514 20.5322 21.1247 22.0044 22.6107 22.9275 23.1742 23.4320 23.6764 24.1508 24.3354 24.7673 24.9094 25.5001 25.7534 26.1845 26.4633 26.9071 27.2313 27.2944 27.7204 28.0237 28.1297 28.9619 29.3342 29.4106 29.7232 30.2402 30.7458 30.9039 31.2205 31.5908 31.7493 32.0568 32.1425 32.4596 33.0223 33.3648 33.9775 34.5688 35.1641 36.4251 36.9626 37.3822 37.5275 39.0976 39.8468 46.6587 46.7639 46.9323 47.2046 47.6899 47.7890 47.8957 47.9307 47.9830 48.0611 48.1090 48.1491 48.1873 48.2371 48.2648 48.3533 48.4208 48.4975 48.5656 48.6268 48.7893 49.1224 49.5599 49.8162 50.3132 50.9734 52.1452 52.7278 52.7728 53.0749 53.2280 54.0127 54.1029 54.4466 55.5964 64.9030 65.0800 68.0052 68.7002 69.1220 69.5131 70.3410 70.8769 72.1018 72.2584 73.0314 73.4942 74.1349 74.3034 74.4713 75.3176 75.6906 78.4463 79.3528 686.8278 687.6602 689.5863 691.6699 693.4104 695.1287 695.8447 696.3255 698.7047 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894562 0.473109 0.478366 0.499198 0.487778 0.482576 -0.885943 0.479250 -0.914297 0.497259 0.484670 0.501653 -0.845972 0.486856 -0.899245 0.473487 -0.850634 0.483176 -0.931297 0.468439 0.469878 -0.930989 0.457024 0.457591 -0.938547 0.465194 0.470298 0.475679 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8946 0.5269 0.5216 0.5008 0.5122 0.5174 8.8859 0.5208 8.9143 0.5027 0.5153 0.4983 8.8460 0.5131 8.8992 0.5265 8.8506 0.5168 8.9313 0.5316 0.5301 8.9310 0.5430 0.5424 8.9385 0.5348 0.5297 0.5243 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8946 0.4731 0.4784 0.4992 0.4878 0.4826 -0.8859 0.4792 -0.9143 0.4973 0.4847 0.5017 -0.8460 0.4869 -0.8992 0.4735 -0.8506 0.4832 -0.9313 0.4684 0.4699 -0.9310 0.4570 0.4576 -0.9385 0.4652 0.4703 0.4757 1.6962 0.7616 0.7916 0.7797 0.7468 0.7514 1.7181 0.7559 1.6610 0.7807 0.7820 0.7733 1.7616 0.7471 1.6694 0.7610 1.7459 0.7511 1.6399 0.8041 0.8003 1.6203 0.8086 0.8115 1.6268 0.8133 0.7983 0.7953 1.6962 0.7616 0.7916 0.7797 0.7468 0.7514 1.7181 0.7559 1.6610 0.7807 0.7820 0.7733 1.7616 0.7471 1.6694 0.7610 1.7459 0.7511 1.6399 0.8041 0.8003 1.6203 0.8086 0.8115 1.6268 0.8133 0.7983 0.7953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.6483 0.1363 0.1166 0.1401 0.5554 0.2243 0.7460 0.7508 0.7543 0.6465 0.1408 0.5291 0.5113 0.2505 0.1321 0.2607 0.7464 0.1166 0.7612 0.6527 0.7503 0.1238 0.1019 0.6649 0.6745 0.7060 0.6928 0.1788 0.6342 0.6802 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011087522 -686.979528198901 -1.92133 0.39359 -1.52773 1.15328 0.34969 1.50296 -1.37621 0.07334 -1.30287 2.50806 6.37497 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1094,.2189,-.0765;-3.0527,.4068,-.1049;-1.6621,1.0021,-.4656;1.4176,1.2383,1.1116;.8921,.9426,-3.6675;.1345,-3.6025,2.0063;-.6738,2.3022,-1.0744;-1.1439,3.0381,-1.4805;1.4764,.2308,1.2751;.5741,-.0494,1.7038;-.0872,1.9376,-1.7723;1.5238,-.2438,.3396;1.1382,1.1686,-2.7637;1.9073,1.7432,-2.8484;1.2243,2.7365,.8248;.8151,3.1233,1.6067;-.6928,-3.1804,1.7515;-1.3849,-3.7354,2.126;-.7622,-.4474,2.2181;-1.3461,-.1666,1.4796;-.762,-1.4251,2.1659;-.8557,-2.1533,-.9149;-.8169,-2.6216,-.064;-1.3848,-1.3579,-.7183;1.5387,-.9233,-.9392;.6797,-1.4169,-.9745;1.4596,-.2299,-1.623;.5099,2.7122,.149; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.3592748209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.464e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1094,.2189,-.0765;-3.0527,.4068,-.1049;-1.6621,1.0021,-.4656;1.4176,1.2383,1.1116;.8921,.9426,-3.6675;.1345,-3.6025,2.0063;-.6738,2.3022,-1.0744;-1.1439,3.0381,-1.4805;1.4764,.2308,1.2751;.5741,-.0494,1.7038;-.0872,1.9376,-1.7723;1.5238,-.2438,.3396;1.1382,1.1686,-2.7637;1.9073,1.7432,-2.8484;1.2243,2.7365,.8248;.8151,3.1233,1.6067;-.6928,-3.1804,1.7515;-1.3849,-3.7354,2.126;-.7622,-.4474,2.2181;-1.3461,-.1666,1.4796;-.762,-1.4251,2.1659;-.8557,-2.1533,-.9149;-.8169,-2.6216,-.064;-1.3848,-1.3579,-.7183;1.5387,-.9233,-.9392;.6797,-1.4169,-.9745;1.4596,-.2299,-1.623;.5099,2.7122,.149; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2008 GEPOL Volume 1049.2068 GEPOL Surface-area 830.5657 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.05038002 626.35927482 -1313.40965484 -2181.16029068 867.75063583 -0.14540126 -1369.66460776 682.61422774 2.00649877 44.999889562179 44.999889562179 89.999779124357 -45.134477950971 -4.028925062447 -49.163403013419 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2698 -531.0198 -530.8562 -530.6970 -530.5517 -530.4590 -530.3345 -530.2959 -530.0472 -31.7699 -31.0230 -30.8282 -30.7042 -30.5027 -30.3352 -30.1978 -29.9739 -29.7704 -17.0083 -16.9129 -16.6611 -16.5266 -16.4486 -16.3380 -16.2125 -16.1381 -16.0800 -15.8420 -13.8474 -13.4809 -13.4150 -12.8036 -12.5933 -12.4211 -12.2074 -12.0803 -11.5771 -10.7453 -10.6361 -10.5112 -10.4827 -10.3236 -10.3035 -10.2424 -9.9603 2.6379 3.3836 4.0236 4.4325 4.9195 5.6255 6.0647 6.1287 6.2647 6.8460 7.6146 8.0264 8.5707 8.8631 9.1154 9.3981 9.5479 10.1866 10.3530 20.5306 21.1249 22.0057 22.6116 22.9287 23.1739 23.4324 23.6786 24.1491 24.3360 24.7667 24.9084 25.4992 25.7539 26.1838 26.4625 26.9073 27.2299 27.2938 27.7201 28.0257 28.1301 28.9625 29.3345 29.4123 29.7256 30.2380 30.7453 30.9041 31.2191 31.5906 31.7500 32.0555 32.1418 32.4603 33.0232 33.3653 33.9790 34.5670 35.1652 36.4230 36.9652 37.3821 37.5314 39.1012 39.8464 46.6610 46.7633 46.9315 47.2046 47.6909 47.7916 47.8957 47.9297 47.9831 48.0611 48.1090 48.1502 48.1869 48.2368 48.2652 48.3531 48.4216 48.4991 48.5658 48.6278 48.7891 49.1210 49.5630 49.8157 50.3136 50.9709 52.1441 52.7298 52.7708 53.0739 53.2273 54.0121 54.1024 54.4475 55.5967 64.9003 65.0800 68.0048 68.6984 69.1216 69.5158 70.3414 70.8767 72.1015 72.2583 73.0326 73.4898 74.1361 74.3100 74.4698 75.3207 75.6897 78.4411 79.3541 686.8265 687.6601 689.5893 691.6710 693.4096 695.1301 695.8432 696.3282 698.7095 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894568 0.473095 0.478356 0.499197 0.487835 0.482583 -0.885993 0.479240 -0.914311 0.497255 0.484704 0.501649 -0.846005 0.486888 -0.899225 0.473465 -0.850636 0.483187 -0.931285 0.468432 0.469871 -0.931014 0.457063 0.457586 -0.938494 0.465155 0.470301 0.475669 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8946 0.5269 0.5216 0.5008 0.5122 0.5174 8.8860 0.5208 8.9143 0.5027 0.5153 0.4984 8.8460 0.5131 8.8992 0.5265 8.8506 0.5168 8.9313 0.5316 0.5301 8.9310 0.5429 0.5424 8.9385 0.5348 0.5297 0.5243 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8946 0.4731 0.4784 0.4992 0.4878 0.4826 -0.8860 0.4792 -0.9143 0.4973 0.4847 0.5016 -0.8460 0.4869 -0.8992 0.4735 -0.8506 0.4832 -0.9313 0.4684 0.4699 -0.9310 0.4571 0.4576 -0.9385 0.4652 0.4703 0.4757 1.6962 0.7616 0.7917 0.7797 0.7467 0.7514 1.7181 0.7559 1.6610 0.7807 0.7819 0.7733 1.7616 0.7471 1.6694 0.7610 1.7459 0.7511 1.6399 0.8041 0.8003 1.6203 0.8085 0.8115 1.6269 0.8134 0.7983 0.7953 1.6962 0.7616 0.7917 0.7797 0.7467 0.7514 1.7181 0.7559 1.6610 0.7807 0.7819 0.7733 1.7616 0.7471 1.6694 0.7610 1.7459 0.7511 1.6399 0.8041 0.8003 1.6203 0.8085 0.8115 1.6269 0.8134 0.7983 0.7953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.6483 0.1363 0.1165 0.1401 0.5554 0.2243 0.7460 0.7508 0.7543 0.6463 0.1408 0.5292 0.5112 0.2504 0.1322 0.2607 0.7464 0.1166 0.7612 0.6527 0.7503 0.1237 0.1020 0.6649 0.6746 0.7059 0.6928 0.1788 0.6342 0.6802 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011087667 -686.979523566940 -1.92390 0.39325 -1.53065 1.15396 0.34928 1.50324 -1.37785 0.07272 -1.30513 2.51117 6.38290 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1083,.2206,-.0775;-3.0515,.4086,-.1064;-1.6607,1.0039,-.466;1.4173,1.2392,1.1128;.8832,.9369,-3.6657;.1334,-3.6046,2.0054;-.6716,2.3041,-1.0739;-1.1401,3.0409,-1.4801;1.4768,.2317,1.2765;.5742,-.0489,1.7042;-.0859,1.9378,-1.7719;1.5256,-.2433,.3412;1.135,1.1658,-2.7642;1.903,1.7408,-2.8556;1.2226,2.737,.8267;.8119,3.1219,1.6088;-.6932,-3.1814,1.7504;-1.3863,-3.7365,2.1228;-.7624,-.4479,2.2174;-1.3458,-.1666,1.4787;-.7625,-1.4255,2.1649;-.853,-2.1524,-.9144;-.8155,-2.621,-.0635;-1.3828,-1.3574,-.7185;1.5413,-.9229,-.9375;.6825,-1.4169,-.9725;1.461,-.2293,-1.6209;.5089,2.7127,.15; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.3951866459 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.464e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.069 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1083,.2206,-.0775;-3.0515,.4086,-.1064;-1.6607,1.0039,-.466;1.4173,1.2392,1.1128;.8832,.9369,-3.6657;.1334,-3.6046,2.0054;-.6716,2.3041,-1.0739;-1.1401,3.0409,-1.4801;1.4768,.2317,1.2765;.5742,-.0489,1.7042;-.0859,1.9378,-1.7719;1.5256,-.2433,.3412;1.135,1.1658,-2.7642;1.903,1.7408,-2.8556;1.2226,2.737,.8267;.8119,3.1219,1.6088;-.6932,-3.1814,1.7504;-1.3863,-3.7365,2.1228;-.7624,-.4479,2.2174;-1.3458,-.1666,1.4787;-.7625,-1.4255,2.1649;-.853,-2.1524,-.9144;-.8155,-2.621,-.0635;-1.3828,-1.3574,-.7185;1.5413,-.9229,-.9375;.6825,-1.4169,-.9725;1.461,-.2293,-1.6209;.5089,2.7127,.15; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2009 GEPOL Volume 1049.1019 GEPOL Surface-area 830.4151 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05039954 626.39518665 -1313.44558619 -2181.23161914 867.78603295 -0.14542648 -1369.66489747 682.61449793 2.00649840 44.999889160513 44.999889160513 89.999778321025 -45.134495991494 -4.028956995822 -49.163452987315 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2673 -531.0188 -530.8567 -530.6978 -530.5522 -530.4586 -530.3353 -530.2991 -530.0461 -31.7687 -31.0242 -30.8283 -30.7044 -30.5021 -30.3358 -30.1962 -29.9741 -29.7704 -17.0072 -16.9115 -16.6606 -16.5284 -16.4489 -16.3372 -16.2134 -16.1387 -16.0797 -15.8421 -13.8473 -13.4828 -13.4164 -12.8039 -12.5931 -12.4212 -12.2069 -12.0799 -11.5773 -10.7452 -10.6365 -10.5114 -10.4821 -10.3234 -10.3034 -10.2426 -9.9599 2.6385 3.3843 4.0233 4.4329 4.9196 5.6263 6.0646 6.1287 6.2655 6.8449 7.6167 8.0298 8.5725 8.8693 9.1164 9.3989 9.5473 10.1884 10.3530 20.5285 21.1267 22.0051 22.6121 22.9276 23.1727 23.4316 23.6778 24.1467 24.3368 24.7662 24.9065 25.4969 25.7524 26.1844 26.4605 26.9060 27.2312 27.2957 27.7201 28.0257 28.1292 28.9631 29.3339 29.4174 29.7272 30.2378 30.7453 30.9085 31.2187 31.5951 31.7472 32.0580 32.1480 32.4618 33.0243 33.3622 33.9796 34.5667 35.1672 36.4232 36.9660 37.3842 37.5308 39.1018 39.8515 46.6631 46.7636 46.9329 47.2043 47.6905 47.7913 47.8955 47.9279 47.9832 48.0600 48.1084 48.1512 48.1874 48.2361 48.2648 48.3534 48.4222 48.4996 48.5667 48.6289 48.7891 49.1194 49.5609 49.8157 50.3146 50.9708 52.1431 52.7274 52.7718 53.0728 53.2267 54.0093 54.1046 54.4506 55.5967 64.9012 65.0801 68.0131 68.7010 69.1245 69.5198 70.3429 70.8784 72.1042 72.2572 73.0379 73.4940 74.1363 74.3107 74.4898 75.3288 75.6892 78.4457 79.3517 686.8276 687.6595 689.5972 691.6730 693.4155 695.1398 695.8437 696.3292 698.7100 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894590 0.473080 0.478337 0.499191 0.487823 0.482603 -0.886037 0.479257 -0.914320 0.497234 0.484757 0.501617 -0.845949 0.486965 -0.899344 0.473442 -0.850635 0.483190 -0.931278 0.468440 0.469870 -0.930999 0.457114 0.457558 -0.938511 0.465167 0.470319 0.475697 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8946 0.5269 0.5217 0.5008 0.5122 0.5174 8.8860 0.5207 8.9143 0.5028 0.5152 0.4984 8.8459 0.5130 8.8993 0.5266 8.8506 0.5168 8.9313 0.5316 0.5301 8.9310 0.5429 0.5424 8.9385 0.5348 0.5297 0.5243 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8946 0.4731 0.4783 0.4992 0.4878 0.4826 -0.8860 0.4793 -0.9143 0.4972 0.4848 0.5016 -0.8459 0.4870 -0.8993 0.4734 -0.8506 0.4832 -0.9313 0.4684 0.4699 -0.9310 0.4571 0.4576 -0.9385 0.4652 0.4703 0.4757 1.6961 0.7616 0.7917 0.7797 0.7467 0.7514 1.7181 0.7559 1.6610 0.7807 0.7819 0.7733 1.7618 0.7470 1.6693 0.7610 1.7459 0.7510 1.6399 0.8041 0.8003 1.6203 0.8085 0.8115 1.6269 0.8133 0.7983 0.7953 1.6961 0.7616 0.7917 0.7797 0.7467 0.7514 1.7181 0.7559 1.6610 0.7807 0.7819 0.7733 1.7618 0.7470 1.6693 0.7610 1.7459 0.7510 1.6399 0.8041 0.8003 1.6203 0.8085 0.8115 1.6269 0.8133 0.7983 0.7953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7595 0.6484 0.1363 0.1164 0.1400 0.5553 0.2244 0.7460 0.7508 0.7543 0.6461 0.1411 0.5293 0.5112 0.2504 0.1324 0.2608 0.7463 0.1165 0.7612 0.6524 0.7503 0.1236 0.1021 0.6649 0.6747 0.7057 0.6930 0.1789 0.6341 0.6802 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 12 11 24 12 13 12 26 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.011088755 -686.979525821148 -1.93302 0.39210 -1.54092 1.14828 0.34802 1.49630 -1.38398 0.07136 -1.31262 2.51720 6.39822 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1083,.2206,-.0775;-3.0515,.4086,-.1064;-1.6607,1.0039,-.466;1.4173,1.2392,1.1128;.8832,.9369,-3.6657;.1334,-3.6046,2.0054;-.6716,2.3041,-1.0739;-1.1401,3.0409,-1.4801;1.4768,.2317,1.2765;.5742,-.0489,1.7042;-.0859,1.9378,-1.7719;1.5256,-.2433,.3412;1.135,1.1658,-2.7642;1.903,1.7408,-2.8556;1.2226,2.737,.8267;.8119,3.1219,1.6088;-.6932,-3.1814,1.7504;-1.3863,-3.7365,2.1228;-.7624,-.4479,2.2174;-1.3458,-.1666,1.4787;-.7625,-1.4255,2.1649;-.853,-2.1524,-.9144;-.8155,-2.621,-.0635;-1.3828,-1.3574,-.7185;1.5413,-.9229,-.9375;.6825,-1.4169,-.9725;1.461,-.2293,-1.6209;.5089,2.7127,.15; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.3951866459 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.464e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1083,.2206,-.0775;-3.0515,.4086,-.1064;-1.6607,1.0039,-.466;1.4173,1.2392,1.1128;.8832,.9369,-3.6657;.1334,-3.6046,2.0054;-.6716,2.3041,-1.0739;-1.1401,3.0409,-1.4801;1.4768,.2317,1.2765;.5742,-.0489,1.7042;-.0859,1.9378,-1.7719;1.5256,-.2433,.3412;1.135,1.1658,-2.7642;1.903,1.7408,-2.8556;1.2226,2.737,.8267;.8119,3.1219,1.6088;-.6932,-3.1814,1.7504;-1.3863,-3.7365,2.1228;-.7624,-.4479,2.2174;-1.3458,-.1666,1.4787;-.7625,-1.4255,2.1649;-.853,-2.1524,-.9144;-.8155,-2.621,-.0635;-1.3828,-1.3574,-.7185;1.5413,-.9229,-.9375;.6825,-1.4169,-.9725;1.461,-.2293,-1.6209;.5089,2.7127,.15; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2009 GEPOL Volume 1049.1019 GEPOL Surface-area 830.4151 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05040784 626.39518665 -1313.44559449 -2181.23157562 867.78598113 -0.14542832 -1369.66474364 682.61433579 2.00649865 44.999889189815 44.999889189815 89.999778379631 -45.134490058468 -4.028958645608 -49.163448704076 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2698 -531.0199 -530.8562 -530.6971 -530.5513 -530.4590 -530.3339 -530.2975 -530.0463 -31.7693 -31.0246 -30.8282 -30.7043 -30.5019 -30.3355 -30.1961 -29.9739 -29.7703 -17.0076 -16.9118 -16.6608 -16.5287 -16.4488 -16.3371 -16.2132 -16.1385 -16.0795 -15.8420 -13.8471 -13.4829 -13.4161 -12.8041 -12.5929 -12.4212 -12.2067 -12.0798 -11.5772 -10.7455 -10.6363 -10.5112 -10.4819 -10.3234 -10.3032 -10.2423 -9.9599 2.6384 3.3843 4.0232 4.4329 4.9195 5.6263 6.0644 6.1288 6.2655 6.8450 7.6168 8.0297 8.5726 8.8694 9.1166 9.3989 9.5473 10.1883 10.3529 20.5284 21.1268 22.0051 22.6119 22.9275 23.1727 23.4316 23.6778 24.1468 24.3369 24.7662 24.9067 25.4968 25.7523 26.1845 26.4605 26.9060 27.2312 27.2957 27.7200 28.0258 28.1292 28.9632 29.3340 29.4174 29.7270 30.2378 30.7452 30.9084 31.2188 31.5951 31.7472 32.0581 32.1481 32.4619 33.0245 33.3620 33.9796 34.5667 35.1673 36.4233 36.9661 37.3841 37.5310 39.1017 39.8515 46.6630 46.7632 46.9327 47.2043 47.6904 47.7913 47.8955 47.9276 47.9833 48.0602 48.1085 48.1514 48.1876 48.2364 48.2649 48.3536 48.4224 48.4997 48.5669 48.6290 48.7891 49.1195 49.5611 49.8153 50.3147 50.9710 52.1432 52.7275 52.7718 53.0730 53.2267 54.0094 54.1047 54.4507 55.5967 64.9008 65.0802 68.0133 68.7011 69.1247 69.5200 70.3430 70.8785 72.1039 72.2573 73.0380 73.4940 74.1364 74.3107 74.4899 75.3290 75.6893 78.4455 79.3516 686.8275 687.6596 689.5973 691.6730 693.4156 695.1403 695.8439 696.3301 698.7089 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894586 0.473071 0.478326 0.499198 0.487870 0.482601 -0.886086 0.479259 -0.914347 0.497233 0.484799 0.501614 -0.845960 0.486954 -0.899389 0.473415 -0.850640 0.483201 -0.931259 0.468439 0.469855 -0.931017 0.457151 0.457543 -0.938490 0.465175 0.470314 0.475755 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8946 0.5269 0.5217 0.5008 0.5121 0.5174 8.8861 0.5207 8.9143 0.5028 0.5152 0.4984 8.8460 0.5130 8.8994 0.5266 8.8506 0.5168 8.9313 0.5316 0.5301 8.9310 0.5428 0.5425 8.9385 0.5348 0.5297 0.5242 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8946 0.4731 0.4783 0.4992 0.4879 0.4826 -0.8861 0.4793 -0.9143 0.4972 0.4848 0.5016 -0.8460 0.4870 -0.8994 0.4734 -0.8506 0.4832 -0.9313 0.4684 0.4699 -0.9310 0.4572 0.4575 -0.9385 0.4652 0.4703 0.4758 1.6961 0.7616 0.7917 0.7797 0.7467 0.7514 1.7181 0.7559 1.6610 0.7807 0.7819 0.7733 1.7618 0.7470 1.6692 0.7611 1.7459 0.7510 1.6399 0.8041 0.8003 1.6203 0.8085 0.8116 1.6270 0.8133 0.7983 0.7952 1.6961 0.7616 0.7917 0.7797 0.7467 0.7514 1.7181 0.7559 1.6610 0.7807 0.7819 0.7733 1.7618 0.7470 1.6692 0.7611 1.7459 0.7510 1.6399 0.8041 0.8003 1.6203 0.8085 0.8116 1.6270 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