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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.6001,-1.4901,-1.7366;1.4026,-1.3843,-1.1979;-.1095,-1.621,-1.0755;-3.0292,.6337,-.6982;-1.5961,-2.3808,.6303;2.3864,.0971,.1334;-2.0301,2.0445,-.6273;-1.3065,1.7445,-1.2124;1.545,1.6445,.2044;1.1095,1.5931,-.6631;-1.6628,1.9821,.2586;.8687,1.3285,.8318;-1.3281,-1.5447,.2327;-2.1604,-1.1385,-.1118;-3.4889,-.2395,-.7038;-3.5385,-.4845,-1.6374;2.6988,-.8386,.1454;3.6367,-.8019,-.0754;.0843,1.1334,-2.1439;.2636,1.4006,-3.0529;.2593,.1625,-2.0924;-.278,.3905,2.0405;.4794,-.1012,2.4166;-.6713,-.2361,1.4079;2.01,-1.0738,2.8239;2.3313,-1.0766,1.8969;2.5342,-.3909,3.2626; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 603.5768270969 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 3.378e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.029 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.6001,-1.4901,-1.7366;1.4026,-1.3843,-1.1979;-.1095,-1.621,-1.0755;-3.0292,.6337,-.6982;-1.5961,-2.3808,.6303;2.3864,.0971,.1334;-2.0301,2.0445,-.6273;-1.3065,1.7445,-1.2124;1.545,1.6445,.2044;1.1095,1.5931,-.6631;-1.6628,1.9821,.2586;.8687,1.3285,.8318;-1.3281,-1.5447,.2327;-2.1604,-1.1385,-.1118;-3.4889,-.2395,-.7038;-3.5385,-.4845,-1.6374;2.6988,-.8386,.1454;3.6367,-.8019,-.0754;.0843,1.1334,-2.1439;.2636,1.4006,-3.0529;.2593,.1625,-2.0924;-.278,.3905,2.0405;.4794,-.1012,2.4166;-.6713,-.2361,1.4079;2.01,-1.0738,2.8239;2.3313,-1.0766,1.8969;2.5342,-.3909,3.2626; 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 1967 GEPOL Volume 1050.9299 GEPOL Surface-area 839.5795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58935340 603.57682710 -1290.16618050 -2149.03374980 858.86756930 -0.07390872 -1368.82040552 682.23105212 2.00638831 44.999907616598 44.999907616598 89.999815233195 -45.091992548606 -4.019465802531 -49.111458351137 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3444 -530.3030 -530.2975 -530.1507 -530.1032 -530.0472 -529.9132 -529.9077 -529.7316 -30.5560 -30.3782 -30.2693 -30.1335 -29.9211 -29.8565 -29.7224 -29.5796 -29.4226 -16.2207 -16.1542 -16.1117 -15.9738 -15.8226 -15.7763 -15.6987 -15.6139 -15.4667 -13.3275 -13.1688 -12.7486 -12.4071 -12.2345 -12.1704 -11.9794 -11.8183 -11.4174 -10.2279 -10.1542 -10.1461 -10.0765 -9.9499 -9.9232 -9.8859 -9.8700 -9.6764 2.6310 3.8760 4.3348 4.5728 4.9905 5.1472 6.3409 6.5622 7.0700 7.9194 8.1248 8.5435 8.8396 9.1005 9.2528 9.2985 9.6262 9.8009 22.0917 22.6492 23.0363 23.1831 23.6222 23.7656 23.9819 24.4612 25.0006 25.1142 25.3259 25.4718 25.6256 26.1684 26.5486 26.9920 27.2901 27.3599 27.5307 28.1063 28.2279 28.3941 29.0583 29.3546 30.0443 30.0988 30.7864 30.9604 31.0202 31.7590 31.9890 32.1311 32.6672 32.8526 33.0501 33.4268 33.8628 34.1358 35.0506 35.9028 36.1012 37.5826 39.0241 39.5515 39.9059 46.1272 47.5224 47.6945 48.1546 48.1846 48.2049 48.3329 48.3733 48.4175 48.5136 48.6023 48.6171 48.6555 48.7014 48.7523 48.8028 48.9330 49.0054 49.0991 49.1569 49.2299 49.3518 49.4927 49.7815 49.8914 50.6101 50.8383 52.5466 52.8838 53.3200 53.7097 54.1358 54.5945 55.0899 55.3198 56.1693 67.9018 68.0873 68.3500 68.7327 69.0016 69.2035 69.7230 69.8955 70.6447 73.5816 73.8458 74.0651 74.1213 74.5148 74.6586 74.8802 75.2530 75.3777 686.7918 688.5381 689.5663 693.1872 693.5298 694.6021 695.2868 695.7447 696.3661 -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 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 -0.936412 0.448918 0.457695 0.461783 0.468089 0.461174 -0.911274 0.464999 -0.936929 0.453724 0.457164 0.443397 -0.897284 0.467790 -0.913565 0.459500 -0.895356 0.468357 -0.902257 0.470514 0.465644 -0.946476 0.442344 0.446807 -0.911761 0.456480 0.456934 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 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 8.9364 0.5511 0.5423 0.5382 0.5319 0.5388 8.9113 0.5350 8.9369 0.5463 0.5428 0.5566 8.8973 0.5322 8.9136 0.5405 8.8954 0.5316 8.9023 0.5295 0.5344 8.9465 0.5577 0.5532 8.9118 0.5435 0.5431 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 -0.9364 0.4489 0.4577 0.4618 0.4681 0.4612 -0.9113 0.4650 -0.9369 0.4537 0.4572 0.4434 -0.8973 0.4678 -0.9136 0.4595 -0.8954 0.4684 -0.9023 0.4705 0.4656 -0.9465 0.4423 0.4468 -0.9118 0.4565 0.4569 1.6093 0.8181 0.8131 0.8124 0.7656 0.8133 1.6352 0.8078 1.6029 0.8169 0.7819 0.8291 1.6871 0.8067 1.6317 0.7734 1.6849 0.7661 1.6786 0.7643 0.8105 1.5829 0.8302 0.8230 1.6239 0.8157 0.7757 1.6093 0.8181 0.8131 0.8124 0.7656 0.8133 1.6352 0.8078 1.6029 0.8169 0.7819 0.8291 1.6871 0.8067 1.6317 0.7734 1.6849 0.7661 1.6786 0.7643 0.8105 1.5829 0.8302 0.8230 1.6239 0.8157 0.7757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7104 0.6808 0.1751 0.1080 0.1338 0.1598 0.6532 0.7642 0.1661 0.6407 0.6735 0.7666 0.1297 0.6964 0.6937 0.1183 0.1343 0.6313 0.1189 0.1730 0.7741 0.7649 0.1346 0.7614 0.6315 0.6930 0.7018 0.1382 0.6796 0.7769 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010614653 -686.521597763458 1.30803 -0.05461 1.25342 -0.60438 -0.09423 -0.69861 -1.20606 -0.27039 -1.47645 2.05889 5.23328 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5985,-1.4877,-1.7339;1.4018,-1.3766,-1.1978;-.1076,-1.6177,-1.0687;-3.0348,.6304,-.6978;-1.5939,-2.3756,.6363;2.3849,.0976,.1296;-2.0359,2.0418,-.6371;-1.3051,1.7517,-1.2196;1.549,1.6344,.2036;1.0977,1.599,-.6586;-1.6646,1.9939,.2498;.8738,1.3286,.8385;-1.3299,-1.5436,.2302;-2.1637,-1.1373,-.1099;-3.4876,-.245,-.7079;-3.5362,-.482,-1.6398;2.6963,-.8373,.145;3.6323,-.8006,-.077;.0841,1.1325,-2.1424;.2746,1.3985,-3.0473;.2539,.1606,-2.0913;-.2632,.3908,2.0271;.4805,-.1106,2.4136;-.6838,-.2511,1.4262;2.0111,-1.0711,2.823;2.3377,-1.0729,1.9006;2.541,-.3983,3.262; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.1699808965 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 3.360e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.055 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5985,-1.4877,-1.7339;1.4018,-1.3766,-1.1978;-.1076,-1.6177,-1.0687;-3.0348,.6304,-.6978;-1.5939,-2.3756,.6363;2.3849,.0976,.1296;-2.0359,2.0418,-.6371;-1.3051,1.7517,-1.2196;1.549,1.6344,.2036;1.0977,1.599,-.6586;-1.6646,1.9939,.2498;.8738,1.3286,.8385;-1.3299,-1.5436,.2302;-2.1637,-1.1373,-.1099;-3.4876,-.245,-.7079;-3.5362,-.482,-1.6398;2.6963,-.8373,.145;3.6323,-.8006,-.077;.0841,1.1325,-2.1424;.2746,1.3985,-3.0473;.2539,.1606,-2.0913;-.2632,.3908,2.0271;.4805,-.1106,2.4136;-.6838,-.2511,1.4262;2.0111,-1.0711,2.823;2.3377,-1.0729,1.9006;2.541,-.3983,3.262; 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 1964 GEPOL Volume 1049.0733 GEPOL Surface-area 837.8586 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.58978927 604.16998090 -1290.75977017 -2150.26723177 859.50746160 -0.07262469 -1368.84804435 682.25825508 2.00634882 44.999909787678 44.999909787678 89.999819575357 -45.096227088005 -4.020246275098 -49.116473363103 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3145 -530.2903 -530.2899 -530.1583 -530.0809 -530.0220 -529.9104 -529.8996 -529.7238 -30.5643 -30.3881 -30.2792 -30.1370 -29.9451 -29.8514 -29.7342 -29.5807 -29.4195 -16.2266 -16.1568 -16.1264 -15.9560 -15.8334 -15.7884 -15.6988 -15.6174 -15.4464 -13.3412 -13.1816 -12.7666 -12.4204 -12.2458 -12.1660 -11.9742 -11.8259 -11.4055 -10.2296 -10.1516 -10.1397 -10.0803 -9.9518 -9.9239 -9.8799 -9.8671 -9.6618 2.6543 3.9037 4.3484 4.5892 5.0149 5.1767 6.3692 6.5862 7.0735 7.9272 8.1547 8.5646 8.8665 9.1397 9.2992 9.3240 9.6528 9.8352 22.0546 22.6174 23.0175 23.1815 23.5947 23.7561 23.9657 24.4590 24.9839 25.1171 25.3103 25.4773 25.6384 26.1712 26.5862 26.9763 27.3143 27.3774 27.5400 28.1518 28.2650 28.3974 29.1129 29.3558 30.0987 30.1165 30.8319 30.9677 31.0864 31.8065 32.0332 32.2215 32.6686 32.8706 33.0623 33.4425 33.8842 34.1837 35.0727 35.9030 36.1199 37.5656 38.9818 39.4509 39.8138 46.1626 47.5162 47.7118 48.1525 48.1895 48.1988 48.3263 48.3772 48.4044 48.5048 48.5888 48.6119 48.6454 48.7064 48.7388 48.7985 48.9318 48.9923 49.0937 49.1409 49.2002 49.3365 49.4722 49.7032 49.9096 50.6476 50.9063 52.5665 52.9290 53.3243 53.6945 54.1229 54.5932 55.0852 55.3296 56.1002 67.9665 68.0891 68.4282 68.7926 69.1248 69.2659 69.8677 69.9932 70.7453 73.7096 73.9206 74.1466 74.2107 74.5133 74.7416 74.9097 75.2636 75.4961 686.8296 688.5812 689.6060 693.2405 693.5662 694.6106 695.3138 695.7873 696.4679 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 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 -0.936834 0.448846 0.457834 0.462031 0.468084 0.461611 -0.911544 0.465271 -0.938428 0.453635 0.457141 0.444622 -0.897343 0.468320 -0.913151 0.459469 -0.896309 0.467742 -0.902157 0.470326 0.465597 -0.946267 0.442911 0.446588 -0.911036 0.456270 0.456769 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 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 8.9368 0.5512 0.5422 0.5380 0.5319 0.5384 8.9115 0.5347 8.9384 0.5464 0.5429 0.5554 8.8973 0.5317 8.9132 0.5405 8.8963 0.5323 8.9022 0.5297 0.5344 8.9463 0.5571 0.5534 8.9110 0.5437 0.5432 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 -0.9368 0.4488 0.4578 0.4620 0.4681 0.4616 -0.9115 0.4653 -0.9384 0.4536 0.4571 0.4446 -0.8973 0.4683 -0.9132 0.4595 -0.8963 0.4677 -0.9022 0.4703 0.4656 -0.9463 0.4429 0.4466 -0.9110 0.4563 0.4568 1.6090 0.8183 0.8130 0.8123 0.7656 0.8131 1.6349 0.8073 1.6023 0.8168 0.7816 0.8282 1.6877 0.8063 1.6326 0.7733 1.6837 0.7666 1.6787 0.7644 0.8107 1.5841 0.8295 0.8232 1.6249 0.8160 0.7757 1.6090 0.8183 0.8130 0.8123 0.7656 0.8131 1.6349 0.8073 1.6023 0.8168 0.7816 0.8282 1.6877 0.8063 1.6326 0.7733 1.6837 0.7666 1.6787 0.7644 0.8107 1.5841 0.8295 0.8232 1.6249 0.8160 0.7757 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7099 0.6802 0.1758 0.1087 0.1342 0.1594 0.6536 0.7641 0.1681 0.6386 0.6733 0.7670 0.1296 0.6962 0.6909 0.1183 0.1364 0.6302 0.1200 0.1736 0.7742 0.7655 0.1344 0.7616 0.6311 0.6923 0.7017 0.1385 0.6804 0.7772 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010618999 -686.521788507895 1.28540 -0.06720 1.21820 -0.57614 -0.09361 -0.66976 -1.13736 -0.26558 -1.40294 1.97505 5.02019 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5946,-1.4841,-1.7286;1.3988,-1.3718,-1.1939;-.1096,-1.6129,-1.0607;-3.0363,.6288,-.7023;-1.5953,-2.3716,.6443;2.3807,.1016,.1304;-2.0419,2.0454,-.6483;-1.3103,1.7515,-1.2289;1.5451,1.6281,.2093;1.0952,1.5938,-.6546;-1.6672,2.007,.2384;.8697,1.313,.841;-1.3332,-1.5417,.2344;-2.1655,-1.1373,-.1118;-3.4859,-.2475,-.7096;-3.5364,-.4841,-1.6399;2.6937,-.8331,.1425;3.6284,-.7943,-.0815;.0833,1.1338,-2.1393;.2869,1.3997,-3.0406;.254,.1617,-2.0872;-.2597,.3842,2.0283;.49,-.112,2.4079;-.672,-.2549,1.4202;2.0146,-1.073,2.8237;2.34,-1.073,1.9023;2.5491,-.4051,3.2611; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.5244807260 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 3.344e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.024 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5946,-1.4841,-1.7286;1.3988,-1.3718,-1.1939;-.1096,-1.6129,-1.0607;-3.0363,.6288,-.7023;-1.5953,-2.3716,.6443;2.3807,.1016,.1304;-2.0419,2.0454,-.6483;-1.3103,1.7515,-1.2289;1.5451,1.6281,.2093;1.0952,1.5938,-.6546;-1.6672,2.007,.2384;.8697,1.313,.841;-1.3332,-1.5417,.2344;-2.1655,-1.1373,-.1118;-3.4859,-.2475,-.7096;-3.5364,-.4841,-1.6399;2.6937,-.8331,.1425;3.6284,-.7943,-.0815;.0833,1.1338,-2.1393;.2869,1.3997,-3.0406;.254,.1617,-2.0872;-.2597,.3842,2.0283;.49,-.112,2.4079;-.672,-.2549,1.4202;2.0146,-1.073,2.8237;2.34,-1.073,1.9023;2.5491,-.4051,3.2611; 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 1965 GEPOL Volume 1047.9518 GEPOL Surface-area 836.5229 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59005934 604.52448073 -1291.11454007 -2150.95181508 859.83727501 -0.07284526 -1368.86729855 682.27723921 2.00632121 44.999892391300 44.999892391300 89.999784782601 -45.098600876703 -4.020727225360 -49.119328102064 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3030 -530.2937 -530.2869 -530.1566 -530.0864 -530.0295 -529.9097 -529.9009 -529.7231 -30.5713 -30.3945 -30.2865 -30.1383 -29.9643 -29.8538 -29.7430 -29.5807 -29.4242 -16.2319 -16.1585 -16.1356 -15.9436 -15.8423 -15.7951 -15.6989 -15.6205 -15.4544 -13.3486 -13.1892 -12.7758 -12.4254 -12.2591 -12.1712 -11.9795 -11.8230 -11.4086 -10.2302 -10.1545 -10.1363 -10.0812 -9.9554 -9.9302 -9.8760 -9.8650 -9.6711 2.6621 3.9131 4.3568 4.6028 5.0252 5.1852 6.3779 6.5983 7.0991 7.9361 8.1623 8.5878 8.8820 9.1599 9.3300 9.3531 9.6690 9.8518 22.0258 22.5989 22.9972 23.1755 23.6007 23.7478 23.9708 24.4505 24.9737 25.1148 25.2973 25.4864 25.6442 26.1574 26.6132 26.9898 27.3270 27.3919 27.5481 28.1492 28.2779 28.4017 29.1276 29.3633 30.1349 30.1473 30.8392 31.0325 31.0877 31.8188 32.0603 32.2931 32.6774 32.8710 33.0759 33.4604 33.8938 34.2182 35.0601 35.8824 36.1296 37.5732 38.9780 39.4802 39.8547 46.1784 47.5245 47.7120 48.1436 48.1831 48.2022 48.3305 48.3671 48.3952 48.4978 48.5797 48.6077 48.6485 48.7143 48.7364 48.7990 48.9298 48.9918 49.0911 49.1267 49.2117 49.3321 49.4605 49.7144 49.9005 50.6344 50.8942 52.5653 52.9345 53.3297 53.6727 54.1091 54.6083 55.0527 55.3429 56.1130 68.0042 68.1136 68.4742 68.8438 69.1906 69.3443 69.9420 70.0486 70.8273 73.7605 73.9214 74.1775 74.2621 74.5510 74.7645 75.0118 75.2865 75.5448 686.8484 688.6082 689.6215 693.2842 693.6086 694.6465 695.3651 695.8244 696.5458 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 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 -0.937194 0.448923 0.457882 0.462119 0.468250 0.461749 -0.911645 0.465377 -0.938988 0.453544 0.456995 0.444729 -0.897609 0.468803 -0.912931 0.459702 -0.897098 0.467436 -0.902161 0.470350 0.465745 -0.946598 0.443119 0.446893 -0.910637 0.456277 0.456968 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 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 8.9372 0.5511 0.5421 0.5379 0.5318 0.5383 8.9116 0.5346 8.9390 0.5465 0.5430 0.5553 8.8976 0.5312 8.9129 0.5403 8.8971 0.5326 8.9022 0.5297 0.5343 8.9466 0.5569 0.5531 8.9106 0.5437 0.5430 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 -0.9372 0.4489 0.4579 0.4621 0.4682 0.4617 -0.9116 0.4654 -0.9390 0.4535 0.4570 0.4447 -0.8976 0.4688 -0.9129 0.4597 -0.8971 0.4674 -0.9022 0.4703 0.4657 -0.9466 0.4431 0.4469 -0.9106 0.4563 0.4570 1.6089 0.8185 0.8130 0.8123 0.7654 0.8131 1.6347 0.8071 1.6021 0.8170 0.7814 0.8283 1.6876 0.8058 1.6332 0.7730 1.6826 0.7669 1.6792 0.7644 0.8105 1.5844 0.8296 0.8232 1.6257 0.8159 0.7755 1.6089 0.8185 0.8130 0.8123 0.7654 0.8131 1.6347 0.8071 1.6021 0.8170 0.7814 0.8283 1.6876 0.8058 1.6332 0.7730 1.6826 0.7669 1.6792 0.7644 0.8105 1.5844 0.8296 0.8232 1.6257 0.8159 0.7755 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7091 0.6799 0.1765 0.1096 0.1346 0.1592 0.6539 0.7638 0.1699 0.6367 0.6729 0.7676 0.1300 0.6956 0.6888 0.1190 0.1387 0.6292 0.1208 0.1741 0.7740 0.7658 0.1339 0.7616 0.6302 0.6917 0.7008 0.1391 0.6809 0.7772 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010635061 -686.521872702749 1.31422 -0.07554 1.23867 -0.56935 -0.09434 -0.66370 -1.14942 -0.26376 -1.41319 1.99296 5.06571 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5887,-1.4771,-1.7187;1.3932,-1.3645,-1.184;-.1149,-1.6054,-1.0493;-3.0384,.6262,-.7108;-1.596,-2.3651,.6584;2.3731,.1076,.133;-2.0532,2.0536,-.6704;-1.3202,1.7546,-1.2473;1.5382,1.6179,.2168;1.0883,1.5841,-.6476;-1.675,2.0297,.2157;.8633,1.2938,.847;-1.3374,-1.5378,.2418;-2.1696,-1.1351,-.1087;-3.4829,-.2522,-.7136;-3.5355,-.4903,-1.6431;2.6917,-.8269,.1366;3.6246,-.782,-.093;.0825,1.1366,-2.1338;.3123,1.4025,-3.0293;.2509,.1636,-2.0788;-.2449,.3768,2.0228;.501,-.1231,2.4057;-.6624,-.2635,1.4185;2.0227,-1.0784,2.8247;2.3455,-1.0769,1.903;2.5653,-.4165,3.261; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.0525722063 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 3.323e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5887,-1.4771,-1.7187;1.3932,-1.3645,-1.184;-.1149,-1.6054,-1.0493;-3.0384,.6262,-.7108;-1.596,-2.3651,.6584;2.3731,.1076,.133;-2.0532,2.0536,-.6704;-1.3202,1.7546,-1.2473;1.5382,1.6179,.2168;1.0883,1.5841,-.6476;-1.675,2.0297,.2157;.8633,1.2938,.847;-1.3374,-1.5378,.2418;-2.1696,-1.1351,-.1087;-3.4829,-.2522,-.7136;-3.5355,-.4903,-1.6431;2.6917,-.8269,.1366;3.6246,-.782,-.093;.0825,1.1366,-2.1338;.3123,1.4025,-3.0293;.2509,.1636,-2.0788;-.2449,.3768,2.0228;.501,-.1231,2.4057;-.6624,-.2635,1.4185;2.0227,-1.0784,2.8247;2.3455,-1.0769,1.903;2.5653,-.4165,3.261; 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 1958 GEPOL Volume 1046.1776 GEPOL Surface-area 834.3512 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59054774 605.05257221 -1291.64311995 -2152.02068082 860.37756087 -0.07272259 -1368.87355264 682.28300490 2.00631343 44.999869464431 44.999869464431 89.999738928863 -45.099346257483 -4.021375285061 -49.120721542544 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3014 -530.2877 -530.2868 -530.1523 -530.1002 -530.0443 -529.9057 -529.8843 -529.7288 -30.5750 -30.3930 -30.2892 -30.1356 -29.9723 -29.8494 -29.7472 -29.5727 -29.4112 -16.2348 -16.1557 -16.1388 -15.9280 -15.8477 -15.7956 -15.6918 -15.6195 -15.4524 -13.3590 -13.1996 -12.7871 -12.4311 -12.2718 -12.1677 -11.9818 -11.8179 -11.4028 -10.2281 -10.1563 -10.1282 -10.0806 -9.9621 -9.9359 -9.8679 -9.8557 -9.6681 2.6757 3.9183 4.3601 4.6205 5.0260 5.1861 6.3938 6.6221 7.1246 7.9438 8.1561 8.6026 8.8997 9.2201 9.3712 9.3899 9.6916 9.8792 21.9872 22.5695 22.9645 23.1696 23.5918 23.7346 23.9828 24.4395 24.9483 25.0971 25.2672 25.4847 25.6449 26.1442 26.6215 26.9848 27.3382 27.3935 27.5490 28.1619 28.2934 28.3923 29.1550 29.3664 30.1851 30.2125 30.8533 31.0743 31.1339 31.8394 32.0807 32.4129 32.6839 32.8755 33.0914 33.4839 33.8934 34.2690 35.0376 35.8709 36.1550 37.5707 38.9862 39.4812 39.8227 46.2105 47.5369 47.7193 48.1361 48.1800 48.2163 48.3377 48.3620 48.3966 48.4926 48.5711 48.6058 48.6550 48.7235 48.7350 48.8056 48.9297 48.9894 49.0879 49.1072 49.2233 49.3254 49.4449 49.6735 49.8991 50.6478 50.9072 52.5702 52.9689 53.3368 53.6344 54.0830 54.6184 55.0015 55.3458 56.0806 68.0112 68.1222 68.4957 68.8725 69.3505 69.4061 70.0408 70.1058 70.9345 73.8639 73.8807 74.2038 74.3449 74.6360 74.7719 75.0552 75.3148 75.6209 686.8749 688.6406 689.6405 693.3118 693.6636 694.6948 695.4298 695.8771 696.7024 -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 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 -0.937931 0.449004 0.458032 0.462213 0.468503 0.461824 -0.911753 0.465569 -0.940924 0.453191 0.456931 0.445568 -0.897995 0.469626 -0.912497 0.460067 -0.898442 0.466984 -0.902208 0.470415 0.466036 -0.946808 0.443585 0.447585 -0.910010 0.456199 0.457234 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 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 8.9379 0.5510 0.5420 0.5378 0.5315 0.5382 8.9118 0.5344 8.9409 0.5468 0.5431 0.5544 8.8980 0.5304 8.9125 0.5399 8.8984 0.5330 8.9022 0.5296 0.5340 8.9468 0.5564 0.5524 8.9100 0.5438 0.5428 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 -0.9379 0.4490 0.4580 0.4622 0.4685 0.4618 -0.9118 0.4656 -0.9409 0.4532 0.4569 0.4456 -0.8980 0.4696 -0.9125 0.4601 -0.8984 0.4670 -0.9022 0.4704 0.4660 -0.9468 0.4436 0.4476 -0.9100 0.4562 0.4572 1.6085 0.8188 0.8128 0.8122 0.7653 0.8131 1.6345 0.8069 1.6008 0.8176 0.7809 0.8281 1.6878 0.8049 1.6341 0.7727 1.6808 0.7673 1.6799 0.7643 0.8103 1.5858 0.8291 0.8228 1.6268 0.8159 0.7753 1.6085 0.8188 0.8128 0.8122 0.7653 0.8131 1.6345 0.8069 1.6008 0.8176 0.7809 0.8281 1.6878 0.8049 1.6341 0.7727 1.6808 0.7673 1.6799 0.7643 0.8103 1.5858 0.8291 0.8228 1.6268 0.8159 0.7753 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7076 0.6791 0.1779 0.1114 0.1351 0.1590 0.6541 0.7635 0.1734 0.6332 0.6723 0.7686 0.1305 0.6946 0.6840 0.1206 0.1434 0.6273 0.1225 0.1751 0.7737 0.7661 0.1331 0.7615 0.6285 0.6907 0.6987 0.1397 0.6817 0.7771 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010654595 -686.521969919689 1.32729 -0.09466 1.23262 -0.57074 -0.09623 -0.66697 -1.13354 -0.25699 -1.39053 1.97428 5.01822 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5817,-1.4702,-1.7059;1.3875,-1.357,-1.1722;-.1211,-1.5994,-1.0355;-3.0407,.6255,-.7235;-1.5984,-2.358,.6737;2.3649,.1125,.1329;-2.0665,2.0637,-.6981;-1.3291,1.7647,-1.2699;1.528,1.6072,.2264;1.0751,1.5764,-.6368;-1.6891,2.0522,.1881;.8549,1.2778,.8587;-1.3417,-1.532,.2528;-2.1739,-1.131,-.1018;-3.4797,-.2559,-.718;-3.5337,-.5021,-1.6464;2.6918,-.8212,.1294;3.6223,-.7685,-.1099;.0835,1.1389,-2.1289;.3419,1.405,-3.0177;.2488,.1648,-2.0697;-.23,.3683,2.0196;.514,-.134,2.4055;-.6511,-.2713,1.416;2.0346,-1.089,2.824;2.3556,-1.0845,1.9013;2.5814,-.4306,3.2626; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.4278351646 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 3.304e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5817,-1.4702,-1.7059;1.3875,-1.357,-1.1722;-.1211,-1.5994,-1.0355;-3.0407,.6255,-.7235;-1.5984,-2.358,.6737;2.3649,.1125,.1329;-2.0665,2.0637,-.6981;-1.3291,1.7647,-1.2699;1.528,1.6072,.2264;1.0751,1.5764,-.6368;-1.6891,2.0522,.1881;.8549,1.2778,.8587;-1.3417,-1.532,.2528;-2.1739,-1.131,-.1018;-3.4797,-.2559,-.718;-3.5337,-.5021,-1.6464;2.6918,-.8212,.1294;3.6223,-.7685,-.1099;.0835,1.1389,-2.1289;.3419,1.405,-3.0177;.2488,.1648,-2.0697;-.23,.3683,2.0196;.514,-.134,2.4055;-.6511,-.2713,1.416;2.0346,-1.089,2.824;2.3556,-1.0845,1.9013;2.5814,-.4306,3.2626; 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 1952 GEPOL Volume 1044.7778 GEPOL Surface-area 832.4826 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59099612 605.42783516 -1292.01883128 -2152.79988311 860.78105182 -0.07261486 -1368.86613425 682.27513814 2.00632569 44.999848582420 44.999848582420 89.999697164840 -45.098440055691 -4.021886162933 -49.120326218624 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3047 -530.2922 -530.2757 -530.1458 -530.1185 -530.0614 -529.9006 -529.8613 -529.7357 -30.5739 -30.3842 -30.2859 -30.1311 -29.9655 -29.8416 -29.7463 -29.5610 -29.3893 -16.2337 -16.1511 -16.1321 -15.9213 -15.8479 -15.7930 -15.6863 -15.6199 -15.4525 -13.3642 -13.2073 -12.7934 -12.4308 -12.2763 -12.1602 -11.9775 -11.8105 -11.3932 -10.2238 -10.1591 -10.1195 -10.0786 -9.9644 -9.9387 -9.8596 -9.8432 -9.6600 2.6878 3.9163 4.3583 4.6363 5.0175 5.1798 6.4050 6.6406 7.1478 7.9487 8.1387 8.6044 8.9128 9.2868 9.3949 9.4324 9.7098 9.9068 21.9571 22.5504 22.9430 23.1603 23.5829 23.7272 24.0013 24.4257 24.9177 25.0796 25.2307 25.4723 25.6418 26.1380 26.6090 26.9751 27.3328 27.3909 27.5311 28.1529 28.2926 28.3831 29.1732 29.3622 30.2370 30.2667 30.8682 31.0677 31.2189 31.8540 32.0827 32.5074 32.6718 32.8772 33.1056 33.5095 33.8819 34.3045 34.9973 35.8699 36.1734 37.5613 38.9826 39.4630 39.8021 46.2421 47.5391 47.7275 48.1352 48.1815 48.2338 48.3445 48.3632 48.4082 48.4918 48.5687 48.6094 48.6644 48.7266 48.7405 48.8152 48.9288 48.9894 49.0900 49.0931 49.2357 49.3208 49.4411 49.6389 49.9074 50.6694 50.9142 52.5695 52.9861 53.3386 53.5988 54.0578 54.6235 54.9614 55.3444 56.0417 67.9857 68.1006 68.4863 68.8753 69.4389 69.5267 70.0830 70.1735 71.0262 73.7970 73.9433 74.2036 74.4128 74.7286 74.7876 75.0875 75.3541 75.6964 686.8961 688.6582 689.6566 693.3138 693.7103 694.7264 695.4915 695.9211 696.8558 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 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 -0.938691 0.449123 0.458214 0.462321 0.468781 0.461873 -0.911572 0.465805 -0.943106 0.452843 0.457006 0.446518 -0.898284 0.470403 -0.912240 0.460445 -0.899594 0.466636 -0.902451 0.470370 0.466279 -0.947104 0.443888 0.448572 -0.909697 0.456169 0.457492 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 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 8.9387 0.5509 0.5418 0.5377 0.5312 0.5381 8.9116 0.5342 8.9431 0.5472 0.5430 0.5535 8.8983 0.5296 8.9122 0.5396 8.8996 0.5334 8.9025 0.5296 0.5337 8.9471 0.5561 0.5514 8.9097 0.5438 0.5425 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 -0.9387 0.4491 0.4582 0.4623 0.4688 0.4619 -0.9116 0.4658 -0.9431 0.4528 0.4570 0.4465 -0.8983 0.4704 -0.9122 0.4604 -0.8996 0.4666 -0.9025 0.4704 0.4663 -0.9471 0.4439 0.4486 -0.9097 0.4562 0.4575 1.6080 0.8192 0.8127 0.8121 0.7650 0.8132 1.6347 0.8066 1.5992 0.8181 0.7802 0.8277 1.6883 0.8041 1.6347 0.7724 1.6794 0.7677 1.6800 0.7644 0.8101 1.5870 0.8288 0.8222 1.6273 0.8157 0.7751 1.6080 0.8192 0.8127 0.8121 0.7650 0.8132 1.6347 0.8066 1.5992 0.8181 0.7802 0.8277 1.6883 0.8041 1.6347 0.7724 1.6794 0.7677 1.6800 0.7644 0.8101 1.5870 0.8288 0.8222 1.6273 0.8157 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7058 0.6785 0.1793 0.1134 0.1356 0.1589 0.6540 0.7631 0.1766 0.6299 0.6722 0.7694 0.1306 0.6936 0.6790 0.1221 0.1483 0.6255 0.1244 0.1760 0.7734 0.7663 0.1324 0.7615 0.6268 0.6901 0.6961 0.1399 0.6823 0.7769 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010667415 -686.522047639954 1.33668 -0.11464 1.22204 -0.56377 -0.09869 -0.66247 -1.12153 -0.25068 -1.37221 1.95326 4.96479 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5778,-1.4668,-1.6971;1.3849,-1.3539,-1.1645;-.125,-1.5956,-1.0265;-3.0416,.6267,-.735;-1.602,-2.3524,.6824;2.3611,.1163,.1355;-2.0754,2.0705,-.719;-1.3351,1.7702,-1.286;1.5197,1.6044,.2333;1.0665,1.5732,-.6294;-1.7019,2.0661,.1685;.8495,1.2695,.8672;-1.3441,-1.5262,.2622;-2.176,-1.126,-.0955;-3.4784,-.2561,-.7207;-3.5314,-.513,-1.6471;2.6926,-.8168,.1241;3.621,-.7592,-.124;.087,1.1401,-2.1276;.3597,1.4055,-3.0118;.2491,.1652,-2.065;-.2197,.3628,2.0212;.5211,-.1443,2.4083;-.6497,-.276,1.4214;2.0457,-1.1002,2.8208;2.3657,-1.0905,1.8972;2.5897,-.4413,3.2635; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.4701809516 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 3.296e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.066 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5778,-1.4668,-1.6971;1.3849,-1.3539,-1.1645;-.125,-1.5956,-1.0265;-3.0416,.6267,-.735;-1.602,-2.3524,.6824;2.3611,.1163,.1355;-2.0754,2.0705,-.719;-1.3351,1.7702,-1.286;1.5197,1.6044,.2333;1.0665,1.5732,-.6294;-1.7019,2.0661,.1685;.8495,1.2695,.8672;-1.3441,-1.5262,.2622;-2.176,-1.126,-.0955;-3.4784,-.2561,-.7207;-3.5314,-.513,-1.6471;2.6926,-.8168,.1241;3.621,-.7592,-.124;.087,1.1401,-2.1276;.3597,1.4055,-3.0118;.2491,.1652,-2.065;-.2197,.3628,2.0212;.5211,-.1443,2.4083;-.6497,-.276,1.4214;2.0457,-1.1002,2.8208;2.3657,-1.0905,1.8972;2.5897,-.4413,3.2635; 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 1953 GEPOL Volume 1044.2202 GEPOL Surface-area 831.6180 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59119377 605.47018095 -1292.06137472 -2152.90125010 860.83987538 -0.07258841 -1368.85889759 682.26770382 2.00633694 44.999843242947 44.999843242947 89.999686485894 -45.097753191887 -4.022107612631 -49.119860804519 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2977 -530.2967 -530.2721 -530.1435 -530.1260 -530.0641 -529.8960 -529.8426 -529.7406 -30.5729 -30.3786 -30.2843 -30.1297 -29.9567 -29.8351 -29.7451 -29.5547 -29.3744 -16.2329 -16.1482 -16.1318 -15.9245 -15.8482 -15.7917 -15.6869 -15.6203 -15.4541 -13.3619 -13.2097 -12.7925 -12.4295 -12.2731 -12.1514 -11.9744 -11.8062 -11.3869 -10.2189 -10.1606 -10.1164 -10.0771 -9.9635 -9.9398 -9.8553 -9.8337 -9.6532 2.6950 3.9134 4.3592 4.6458 5.0116 5.1785 6.4109 6.6470 7.1583 7.9501 8.1300 8.5990 8.9208 9.3254 9.4048 9.4481 9.7125 9.9226 21.9501 22.5478 22.9452 23.1580 23.5788 23.7254 24.0188 24.4209 24.8928 25.0702 25.2164 25.4678 25.6443 26.1433 26.5989 26.9564 27.3249 27.3887 27.5181 28.1451 28.2782 28.3793 29.1783 29.3521 30.2622 30.2922 30.8848 31.0602 31.2516 31.8592 32.0778 32.5421 32.6607 32.8889 33.1129 33.5252 33.8770 34.3048 34.9613 35.8656 36.1818 37.5391 38.9943 39.4539 39.7786 46.2613 47.5425 47.7300 48.1390 48.1840 48.2433 48.3421 48.3678 48.4213 48.4936 48.5703 48.6143 48.6680 48.7235 48.7455 48.8188 48.9267 48.9879 49.0829 49.0962 49.2449 49.3214 49.4457 49.6134 49.9153 50.6855 50.9175 52.5714 52.9960 53.3327 53.5854 54.0428 54.6248 54.9458 55.3416 56.0027 67.9695 68.0816 68.4825 68.8823 69.4471 69.6198 70.1143 70.2020 71.0669 73.7639 73.9899 74.1908 74.4239 74.7652 74.8304 75.0793 75.3731 75.7177 686.9103 688.6642 689.6627 693.3019 693.7287 694.7396 695.5202 695.9361 696.9320 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 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 -0.939137 0.449281 0.458273 0.462383 0.468931 0.461740 -0.911267 0.465898 -0.944551 0.452553 0.457256 0.447091 -0.898289 0.470725 -0.912247 0.460592 -0.899791 0.466578 -0.902521 0.470210 0.466323 -0.947170 0.443917 0.449300 -0.909776 0.456165 0.457534 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 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 8.9391 0.5507 0.5417 0.5376 0.5311 0.5383 8.9113 0.5341 8.9446 0.5474 0.5427 0.5529 8.8983 0.5293 8.9122 0.5394 8.8998 0.5334 8.9025 0.5298 0.5337 8.9472 0.5561 0.5507 8.9098 0.5438 0.5425 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 -0.9391 0.4493 0.4583 0.4624 0.4689 0.4617 -0.9113 0.4659 -0.9446 0.4526 0.4573 0.4471 -0.8983 0.4707 -0.9122 0.4606 -0.8998 0.4666 -0.9025 0.4702 0.4663 -0.9472 0.4439 0.4493 -0.9098 0.4562 0.4575 1.6077 0.8193 0.8126 0.8121 0.7649 0.8134 1.6351 0.8065 1.5978 0.8186 0.7796 0.8274 1.6889 0.8038 1.6348 0.7723 1.6793 0.7677 1.6801 0.7645 0.8101 1.5878 0.8286 0.8216 1.6271 0.8157 0.7751 1.6077 0.8193 0.8126 0.8121 0.7649 0.8134 1.6351 0.8065 1.5978 0.8186 0.7796 0.8274 1.6889 0.8038 1.6348 0.7723 1.6793 0.7677 1.6801 0.7645 0.8101 1.5878 0.8286 0.8216 1.6271 0.8157 0.7751 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7046 0.6783 0.1800 0.1146 0.1356 0.1591 0.6538 0.7629 0.1780 0.6286 0.6723 0.7698 0.1305 0.6932 0.6761 0.1228 0.1511 0.6247 0.1256 0.1765 0.7732 0.7663 0.1321 0.7616 0.6260 0.6903 0.6943 0.1395 0.6824 0.7768 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010666457 -686.522091168678 1.32753 -0.12527 1.20226 -0.56831 -0.10030 -0.66861 -1.11150 -0.24876 -1.36026 1.93462 4.91743 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5733,-1.4642,-1.6839;1.3823,-1.3498,-1.1538;-.1292,-1.5903,-1.0127;-3.0446,.6287,-.7515;-1.6092,-2.343,.6949;2.3564,.1214,.1329;-2.0896,2.0772,-.7523;-1.3421,1.7793,-1.3104;1.5069,1.6023,.245;1.0514,1.5728,-.6166;-1.7236,2.088,.1383;.8414,1.2613,.8822;-1.3482,-1.5162,.2772;-2.179,-1.1161,-.0838;-3.478,-.256,-.725;-3.527,-.5293,-1.6478;2.6949,-.8096,.1177;3.6193,-.7455,-.1449;.0919,1.1397,-2.1281;.39,1.4055,-3.0043;.251,.1643,-2.0598;-.208,.3527,2.0304;.5314,-.1591,2.4138;-.6478,-.2825,1.4326;2.0635,-1.1194,2.8138;2.382,-1.1,1.8893;2.6018,-.4598,3.2634; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.2930147218 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 3.283e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5733,-1.4642,-1.6839;1.3823,-1.3498,-1.1538;-.1292,-1.5903,-1.0127;-3.0446,.6287,-.7515;-1.6092,-2.343,.6949;2.3564,.1214,.1329;-2.0896,2.0772,-.7523;-1.3421,1.7793,-1.3104;1.5069,1.6023,.245;1.0514,1.5728,-.6166;-1.7236,2.088,.1383;.8414,1.2613,.8822;-1.3482,-1.5162,.2772;-2.179,-1.1161,-.0838;-3.478,-.256,-.725;-3.527,-.5293,-1.6478;2.6949,-.8096,.1177;3.6193,-.7455,-.1449;.0919,1.1397,-2.1281;.39,1.4055,-3.0043;.251,.1643,-2.0598;-.208,.3527,2.0304;.5314,-.1591,2.4138;-.6478,-.2825,1.4326;2.0635,-1.1194,2.8138;2.382,-1.1,1.8893;2.6018,-.4598,3.2634; 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 1954 GEPOL Volume 1044.0750 GEPOL Surface-area 830.9757 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59134465 605.29301472 -1291.88435937 -2152.56868267 860.68432330 -0.07260876 -1368.85252356 682.26117890 2.00634679 44.999845194904 44.999845194904 89.999690389808 -45.097209285962 -4.022301584200 -49.119510870162 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3038 -530.2915 -530.2717 -530.1488 -530.1273 -530.0599 -529.8924 -529.8251 -529.7398 -30.5708 -30.3740 -30.2811 -30.1277 -29.9466 -29.8274 -29.7414 -29.5488 -29.3592 -16.2280 -16.1444 -16.1300 -15.9302 -15.8486 -15.7928 -15.6907 -15.6233 -15.4611 -13.3538 -13.2125 -12.7934 -12.4264 -12.2667 -12.1409 -11.9678 -11.8005 -11.3808 -10.2139 -10.1634 -10.1147 -10.0752 -9.9591 -9.9382 -9.8514 -9.8252 -9.6446 2.7025 3.9111 4.3552 4.6561 5.0066 5.1763 6.4102 6.6470 7.1658 7.9503 8.1290 8.5902 8.9328 9.3592 9.4240 9.4573 9.7173 9.9458 21.9470 22.5446 22.9501 23.1555 23.5770 23.7264 24.0474 24.4160 24.8594 25.0637 25.2032 25.4616 25.6492 26.1501 26.5841 26.9368 27.3024 27.3837 27.4988 28.1262 28.2548 28.3819 29.1825 29.3323 30.2806 30.3233 30.9094 31.0525 31.2961 31.8641 32.0722 32.5554 32.6359 32.8922 33.1248 33.5417 33.8565 34.2849 34.8844 35.8428 36.1864 37.5098 38.9931 39.4512 39.7688 46.2817 47.5385 47.7309 48.1464 48.1874 48.2512 48.3374 48.3733 48.4352 48.4972 48.5748 48.6188 48.6736 48.7177 48.7590 48.8194 48.9220 48.9880 49.0774 49.1055 49.2547 49.3218 49.4558 49.5914 49.9262 50.7046 50.9176 52.5707 52.9967 53.3277 53.5750 54.0276 54.6278 54.9347 55.3497 55.9609 67.9618 68.0526 68.4730 68.8929 69.4605 69.6900 70.1266 70.2224 71.1011 73.7614 73.9884 74.2031 74.4237 74.7888 74.9055 75.0972 75.3901 75.7534 686.9234 688.6712 689.6724 693.2855 693.7495 694.7447 695.5562 695.9448 696.9920 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 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 -0.939556 0.449522 0.458274 0.462586 0.469055 0.461654 -0.910818 0.466177 -0.945952 0.452187 0.457773 0.447585 -0.898222 0.471006 -0.912450 0.460633 -0.899700 0.466667 -0.902840 0.470032 0.466296 -0.947330 0.443717 0.450196 -0.910219 0.456272 0.457456 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 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 8.9396 0.5505 0.5417 0.5374 0.5309 0.5383 8.9108 0.5338 8.9460 0.5478 0.5422 0.5524 8.8982 0.5290 8.9124 0.5394 8.8997 0.5333 8.9028 0.5300 0.5337 8.9473 0.5563 0.5498 8.9102 0.5437 0.5425 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 -0.9396 0.4495 0.4583 0.4626 0.4691 0.4617 -0.9108 0.4662 -0.9460 0.4522 0.4578 0.4476 -0.8982 0.4710 -0.9124 0.4606 -0.8997 0.4667 -0.9028 0.4700 0.4663 -0.9473 0.4437 0.4502 -0.9102 0.4563 0.4575 1.6074 0.8193 0.8126 0.8119 0.7648 0.8136 1.6359 0.8062 1.5962 0.8191 0.7785 0.8273 1.6896 0.8035 1.6347 0.7723 1.6798 0.7676 1.6794 0.7647 0.8101 1.5882 0.8287 0.8210 1.6261 0.8155 0.7751 1.6074 0.8193 0.8126 0.8119 0.7648 0.8136 1.6359 0.8062 1.5962 0.8191 0.7785 0.8273 1.6896 0.8035 1.6347 0.7723 1.6798 0.7676 1.6794 0.7647 0.8101 1.5882 0.8287 0.8210 1.6261 0.8155 0.7751 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7033 0.6785 0.1806 0.1159 0.1354 0.1595 0.6531 0.7628 0.1789 0.6278 0.6726 0.7702 0.1300 0.6931 0.6734 0.1231 0.1538 0.6239 0.1272 0.1770 0.7731 0.7662 0.1320 0.7617 0.6254 0.6911 0.6921 0.1387 0.6824 0.7768 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010655082 -686.522138699362 1.32406 -0.13455 1.18951 -0.55536 -0.10027 -0.65562 -1.10503 -0.24972 -1.35475 1.91836 4.87609 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5728,-1.4654,-1.6787;1.3827,-1.3503,-1.1501;-.1293,-1.5885,-1.0069;-3.0461,.6308,-.76;-1.615,-2.3374,.699;2.358,.1253,.1368;-2.0955,2.0786,-.7693;-1.3446,1.7801,-1.3218;1.5003,1.6069,.2504;1.0453,1.5753,-.6111;-1.7357,2.0954,.1236;.838,1.2623,.8887;-1.3503,-1.5096,.2852;-2.1797,-1.1094,-.0789;-3.4795,-.2538,-.7268;-3.5258,-.5362,-1.6467;2.6965,-.8049,.1144;3.6189,-.7393,-.1533;.0954,1.1383,-2.1314;.4003,1.4036,-3.004;.2545,.1634,-2.0601;-.2057,.3471,2.0426;.5347,-.1669,2.4198;-.65,-.2849,1.4448;2.0739,-1.1319,2.8076;2.3899,-1.1052,1.8823;2.6074,-.4709,3.2604; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.9020907816 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 3.280e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5728,-1.4654,-1.6787;1.3827,-1.3503,-1.1501;-.1293,-1.5885,-1.0069;-3.0461,.6308,-.76;-1.615,-2.3374,.699;2.358,.1253,.1368;-2.0955,2.0786,-.7693;-1.3446,1.7801,-1.3218;1.5003,1.6069,.2504;1.0453,1.5753,-.6111;-1.7357,2.0954,.1236;.838,1.2623,.8887;-1.3503,-1.5096,.2852;-2.1797,-1.1094,-.0789;-3.4795,-.2538,-.7268;-3.5258,-.5362,-1.6467;2.6965,-.8049,.1144;3.6189,-.7393,-.1533;.0954,1.1383,-2.1314;.4003,1.4036,-3.004;.2545,.1634,-2.0601;-.2057,.3471,2.0426;.5347,-.1669,2.4198;-.65,-.2849,1.4448;2.0739,-1.1319,2.8076;2.3899,-1.1052,1.8823;2.6074,-.4709,3.2604; 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 1955 GEPOL Volume 1044.6313 GEPOL Surface-area 831.3378 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59125908 604.90209078 -1291.49334986 -2151.78044268 860.28709282 -0.07274887 -1368.85552654 682.26426746 2.00634210 44.999852307304 44.999852307304 89.999704614608 -45.097778968325 -4.022225613960 -49.120004582285 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3060 -530.2852 -530.2822 -530.1521 -530.1180 -530.0451 -529.8933 -529.8242 -529.7361 -30.5723 -30.3777 -30.2843 -30.1306 -29.9441 -29.8260 -29.7416 -29.5513 -29.3623 -16.2284 -16.1472 -16.1360 -15.9394 -15.8485 -15.7920 -15.6943 -15.6262 -15.4685 -13.3474 -13.2115 -12.7916 -12.4262 -12.2621 -12.1373 -11.9675 -11.7996 -11.3827 -10.2139 -10.1636 -10.1199 -10.0757 -9.9553 -9.9359 -9.8528 -9.8251 -9.6447 2.7030 3.9102 4.3559 4.6607 5.0082 5.1795 6.4046 6.6388 7.1609 7.9536 8.1356 8.5849 8.9394 9.3526 9.4207 9.4477 9.7085 9.9496 21.9590 22.5528 22.9608 23.1596 23.5824 23.7284 24.0601 24.4209 24.8531 25.0675 25.2110 25.4674 25.6557 26.1616 26.5831 26.9274 27.2941 27.3819 27.4960 28.1188 28.2441 28.3854 29.1810 29.3160 30.2718 30.3213 30.9206 31.0423 31.2933 31.8572 32.0713 32.5312 32.6257 32.8889 33.1221 33.5414 33.8520 34.2530 34.8372 35.8041 36.1846 37.4836 39.0051 39.4681 39.7716 46.2816 47.5361 47.7264 48.1496 48.1869 48.2457 48.3325 48.3759 48.4375 48.4957 48.5775 48.6180 48.6726 48.7116 48.7636 48.8155 48.9197 48.9895 49.0764 49.1058 49.2551 49.3252 49.4626 49.5864 49.9291 50.7045 50.9090 52.5703 52.9873 53.3254 53.5826 54.0282 54.6366 54.9485 55.3568 55.9563 67.9769 68.0595 68.4825 68.9041 69.4507 69.6764 70.1441 70.2025 71.0759 73.7935 73.9798 74.2158 74.3872 74.8017 74.8875 75.0935 75.3809 75.7497 686.9260 688.6709 689.6724 693.2756 693.7416 694.7395 695.5636 695.9272 696.9542 -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 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 -0.939621 0.449747 0.458135 0.462672 0.469029 0.461621 -0.910565 0.466311 -0.945696 0.452042 0.458099 0.447405 -0.898100 0.470855 -0.912629 0.460475 -0.899222 0.466959 -0.902900 0.469887 0.466184 -0.947429 0.443353 0.450372 -0.910502 0.456300 0.457217 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 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 8.9396 0.5503 0.5419 0.5373 0.5310 0.5384 8.9106 0.5337 8.9457 0.5480 0.5419 0.5526 8.8981 0.5291 8.9126 0.5395 8.8992 0.5330 8.9029 0.5301 0.5338 8.9474 0.5566 0.5496 8.9105 0.5437 0.5428 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 -0.9396 0.4497 0.4581 0.4627 0.4690 0.4616 -0.9106 0.4663 -0.9457 0.4520 0.4581 0.4474 -0.8981 0.4709 -0.9126 0.4605 -0.8992 0.4670 -0.9029 0.4699 0.4662 -0.9474 0.4434 0.4504 -0.9105 0.4563 0.4572 1.6073 0.8191 0.8128 0.8118 0.7648 0.8137 1.6363 0.8061 1.5962 0.8192 0.7780 0.8275 1.6899 0.8037 1.6344 0.7724 1.6807 0.7674 1.6790 0.7648 0.8103 1.5878 0.8290 0.8209 1.6254 0.8155 0.7753 1.6073 0.8191 0.8128 0.8118 0.7648 0.8137 1.6363 0.8061 1.5962 0.8192 0.7780 0.8275 1.6899 0.8037 1.6344 0.7724 1.6807 0.7674 1.6790 0.7648 0.8103 1.5878 0.8290 0.8209 1.6254 0.8155 0.7753 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7029 0.6790 0.1805 0.1161 0.1350 0.1599 0.6526 0.7629 0.1782 0.6287 0.6727 0.7702 0.1297 0.6936 0.6740 0.1226 0.1534 0.6241 0.1276 0.1771 0.7732 0.7659 0.1321 0.7619 0.6257 0.6922 0.6918 0.1380 0.6823 0.7769 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010637715 -686.522169298114 1.32156 -0.13150 1.19006 -0.55220 -0.09807 -0.65027 -1.10337 -0.25496 -1.35834 1.91942 4.87878 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5755,-1.468,-1.6792;1.3845,-1.3519,-1.15;-.127,-1.5896,-1.0079;-3.0477,.6314,-.7594;-1.6166,-2.3349,.6993;2.3591,.1259,.1338;-2.0959,2.0762,-.7719;-1.3461,1.7765,-1.3248;1.4994,1.612,.252;1.0455,1.5788,-.6099;-1.7359,2.093,.1206;.8375,1.2679,.8894;-1.351,-1.5075,.2853;-2.18,-1.1076,-.0789;-3.4816,-.2528,-.7273;-3.5281,-.5329,-1.6468;2.6978,-.8031,.1159;3.6202,-.7375,-.1498;.0956,1.1369,-2.1342;.4011,1.4023,-3.0063;.2554,.1625,-2.0626;-.2095,.3459,2.0518;.5332,-.1664,2.4252;-.6507,-.2855,1.452;2.0754,-1.1347,2.805;2.3892,-1.1089,1.8794;2.6119,-.4754,3.2557; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.5693003991 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 3.281e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.024 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5755,-1.468,-1.6792;1.3845,-1.3519,-1.15;-.127,-1.5896,-1.0079;-3.0477,.6314,-.7594;-1.6166,-2.3349,.6993;2.3591,.1259,.1338;-2.0959,2.0762,-.7719;-1.3461,1.7765,-1.3248;1.4994,1.612,.252;1.0455,1.5788,-.6099;-1.7359,2.093,.1206;.8375,1.2679,.8894;-1.351,-1.5075,.2853;-2.18,-1.1076,-.0789;-3.4816,-.2528,-.7273;-3.5281,-.5329,-1.6468;2.6978,-.8031,.1159;3.6202,-.7375,-.1498;.0956,1.1369,-2.1342;.4011,1.4023,-3.0063;.2554,.1625,-2.0626;-.2095,.3459,2.0518;.5332,-.1664,2.4252;-.6507,-.2855,1.452;2.0754,-1.1347,2.805;2.3892,-1.1089,1.8794;2.6119,-.4754,3.2557; 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 1956 GEPOL Volume 1045.3391 GEPOL Surface-area 832.1053 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59109120 604.56930040 -1291.16039160 -2151.10172510 859.94133350 -0.07283658 -1368.86768149 682.27659029 2.00632368 44.999856896922 44.999856896922 89.999713793844 -45.099220608854 -4.022081175403 -49.121301784257 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3036 -530.2890 -530.2839 -530.1534 -530.1148 -530.0411 -529.8950 -529.8362 -529.7321 -30.5750 -30.3867 -30.2870 -30.1355 -29.9499 -29.8315 -29.7464 -29.5570 -29.3750 -16.2287 -16.1531 -16.1376 -15.9444 -15.8507 -15.7946 -15.6965 -15.6285 -15.4741 -13.3447 -13.2103 -12.7955 -12.4292 -12.2636 -12.1415 -11.9699 -11.8009 -11.3879 -10.2159 -10.1630 -10.1254 -10.0779 -9.9553 -9.9362 -9.8555 -9.8322 -9.6485 2.6995 3.9125 4.3560 4.6605 5.0131 5.1832 6.3973 6.6309 7.1499 7.9585 8.1468 8.5835 8.9385 9.3280 9.4108 9.4331 9.7022 9.9443 21.9669 22.5566 22.9623 23.1623 23.5840 23.7315 24.0600 24.4291 24.8675 25.0737 25.2250 25.4734 25.6543 26.1680 26.5865 26.9291 27.2952 27.3842 27.5027 28.1249 28.2494 28.3855 29.1800 29.3086 30.2528 30.3071 30.9175 31.0353 31.2720 31.8506 32.0747 32.5015 32.6223 32.8775 33.1162 33.5337 33.8507 34.2350 34.8166 35.7728 36.1847 37.4757 39.0056 39.4923 39.7741 46.2701 47.5358 47.7215 48.1468 48.1844 48.2347 48.3301 48.3711 48.4302 48.4910 48.5757 48.6104 48.6713 48.7077 48.7627 48.8094 48.9175 48.9921 49.0763 49.1049 49.2489 49.3243 49.4599 49.5905 49.9239 50.6943 50.9018 52.5731 52.9790 53.3348 53.5930 54.0378 54.6402 54.9620 55.3662 55.9750 67.9880 68.0704 68.4889 68.9099 69.4450 69.6243 70.1317 70.1726 71.0301 73.8556 73.9304 74.2296 74.3751 74.7954 74.8556 75.0889 75.3597 75.7460 686.9193 688.6681 689.6654 693.2642 693.7323 694.7245 695.5508 695.9038 696.8875 -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 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 -0.939356 0.449804 0.457970 0.462722 0.468878 0.461641 -0.910487 0.466283 -0.944801 0.452078 0.458233 0.447024 -0.898079 0.470689 -0.912892 0.460375 -0.898700 0.467180 -0.902760 0.469880 0.466052 -0.947495 0.443127 0.450077 -0.910951 0.456428 0.457080 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 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 8.9394 0.5502 0.5420 0.5373 0.5311 0.5384 8.9105 0.5337 8.9448 0.5479 0.5418 0.5530 8.8981 0.5293 8.9129 0.5396 8.8987 0.5328 8.9028 0.5301 0.5339 8.9475 0.5569 0.5499 8.9110 0.5436 0.5429 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 -0.9394 0.4498 0.4580 0.4627 0.4689 0.4616 -0.9105 0.4663 -0.9448 0.4521 0.4582 0.4470 -0.8981 0.4707 -0.9129 0.4604 -0.8987 0.4672 -0.9028 0.4699 0.4661 -0.9475 0.4431 0.4501 -0.9110 0.4564 0.4571 1.6075 0.8190 0.8129 0.8118 0.7649 0.8137 1.6365 0.8061 1.5968 0.8190 0.7778 0.8277 1.6897 0.8039 1.6340 0.7724 1.6815 0.7671 1.6789 0.7648 0.8104 1.5871 0.8291 0.8212 1.6247 0.8154 0.7755 1.6075 0.8190 0.8129 0.8118 0.7649 0.8137 1.6365 0.8061 1.5968 0.8190 0.7778 0.8277 1.6897 0.8039 1.6340 0.7724 1.6815 0.7671 1.6789 0.7648 0.8104 1.5871 0.8291 0.8212 1.6247 0.8154 0.7755 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7032 0.6796 0.1799 0.1157 0.1345 0.1602 0.6524 0.7631 0.1768 0.6301 0.6728 0.7701 0.1296 0.6941 0.6760 0.1220 0.1517 0.6246 0.1273 0.1768 0.7733 0.7658 0.1322 0.7619 0.6265 0.6930 0.6925 0.1374 0.6821 0.7771 0 1 0 2 0 20 1 16 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 25 18 19 18 20 21 22 21 23 22 24 24 25 24 26 -0.010624432 -686.522185829395 1.32705 -0.12364 1.20341 -0.55103 -0.09479 -0.64583 -1.11156 -0.26072 -1.37228 1.93609 4.92115 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5755,-1.468,-1.6792;1.3845,-1.3519,-1.15;-.127,-1.5896,-1.0079;-3.0477,.6314,-.7594;-1.6166,-2.3349,.6993;2.3591,.1259,.1338;-2.0959,2.0762,-.7719;-1.3461,1.7765,-1.3248;1.4994,1.612,.252;1.0455,1.5788,-.6099;-1.7359,2.093,.1206;.8375,1.2679,.8894;-1.351,-1.5075,.2853;-2.18,-1.1076,-.0789;-3.4816,-.2528,-.7273;-3.5281,-.5329,-1.6468;2.6978,-.8031,.1159;3.6202,-.7375,-.1498;.0956,1.1369,-2.1342;.4011,1.4023,-3.0063;.2554,.1625,-2.0626;-.2095,.3459,2.0518;.5332,-.1664,2.4252;-.6507,-.2855,1.452;2.0754,-1.1347,2.805;2.3892,-1.1089,1.8794;2.6119,-.4754,3.2557; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.5693003991 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 3.281e-02 Time for diagonalization 0.009 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 0.024 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.5755,-1.468,-1.6792;1.3845,-1.3519,-1.15;-.127,-1.5896,-1.0079;-3.0477,.6314,-.7594;-1.6166,-2.3349,.6993;2.3591,.1259,.1338;-2.0959,2.0762,-.7719;-1.3461,1.7765,-1.3248;1.4994,1.612,.252;1.0455,1.5788,-.6099;-1.7359,2.093,.1206;.8375,1.2679,.8894;-1.351,-1.5075,.2853;-2.18,-1.1076,-.0789;-3.4816,-.2528,-.7273;-3.5281,-.5329,-1.6468;2.6978,-.8031,.1159;3.6202,-.7375,-.1498;.0956,1.1369,-2.1342;.4011,1.4023,-3.0063;.2554,.1625,-2.0626;-.2095,.3459,2.0518;.5332,-.1664,2.4252;-.6507,-.2855,1.452;2.0754,-1.1347,2.805;2.3892,-1.1089,1.8794;2.6119,-.4754,3.2557; 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 1956 GEPOL Volume 1045.3391 GEPOL Surface-area 832.1053 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59105456 604.56930040 -1291.16035496 -2151.09950682 859.93915186 -0.07283636 -1368.86501634 682.27396178 2.00632751 44.999856895113 44.999856895113 89.999713790226 -45.099149070428 -4.022078480697 -49.121227551126 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3027 -530.2832 -530.2824 -530.1514 -530.1098 -530.0363 -529.8941 -529.8324 -529.7300 -30.5737 -30.3847 -30.2859 -30.1343 -29.9476 -29.8300 -29.7447 -29.5560 -29.3733 -16.2276 -16.1515 -16.1367 -15.9437 -15.8490 -15.7931 -15.6950 -15.6273 -15.4727 -13.3440 -13.2095 -12.7942 -12.4278 -12.2622 -12.1407 -11.9685 -11.8002 -11.3870 -10.2153 -10.1624 -10.1238 -10.0765 -9.9535 -9.9344 -9.8550 -9.8313 -9.6472 2.7003 3.9135 4.3566 4.6612 5.0141 5.1840 6.3981 6.6317 7.1507 7.9593 8.1481 8.5843 8.9394 9.3290 9.4119 9.4341 9.7031 9.9452 21.9675 22.5573 22.9630 23.1631 23.5849 23.7323 24.0606 24.4300 24.8684 25.0749 25.2262 25.4746 25.6555 26.1687 26.5878 26.9300 27.2960 27.3852 27.5037 28.1261 28.2503 28.3865 29.1810 29.3095 30.2535 30.3085 30.9184 31.0366 31.2730 31.8518 32.0764 32.5030 32.6233 32.8788 33.1175 33.5347 33.8515 34.2360 34.8178 35.7737 36.1857 37.4765 39.0064 39.4935 39.7751 46.2714 47.5368 47.7225 48.1481 48.1858 48.2360 48.3310 48.3724 48.4311 48.4919 48.5765 48.6119 48.6721 48.7085 48.7636 48.8106 48.9189 48.9933 49.0772 49.1059 49.2500 49.3254 49.4615 49.5916 49.9246 50.6954 50.9028 52.5742 52.9801 53.3356 53.5937 54.0387 54.6413 54.9629 55.3673 55.9759 67.9892 68.0717 68.4902 68.9112 69.4461 69.6252 70.1323 70.1736 71.0313 73.8573 73.9314 74.2307 74.3762 74.7966 74.8566 75.0901 75.3604 75.7469 686.9225 688.6704 689.6679 693.2672 693.7361 694.7266 695.5532 695.9055 696.8904 -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 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 -0.939336 0.449794 0.457951 0.462699 0.468857 0.461616 -0.910470 0.466269 -0.944729 0.452049 0.458234 0.446988 -0.898063 0.470669 -0.912846 0.460357 -0.898614 0.467166 -0.902738 0.469877 0.466042 -0.947464 0.443096 0.450050 -0.910908 0.456414 0.457042 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 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 8.9393 0.5502 0.5420 0.5373 0.5311 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