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:1.3816,.4189,.0932;.4285,.5239,.3088;1.4058,-.2573,-.6218;-1.2816,1.8082,.4763;.0746,-1.6593,2.1218;2.1172,-2.1612,-1.5525;1.8378,-1.3337,2.1987;1.9272,-.8119,3.0043;-2.0496,-.4487,-1.7571;-1.7537,-1.3123,-1.4065;1.789,-.671,1.479;-1.3152,-.1671,-2.3144;-.8906,-1.7288,1.9638;-1.1518,-.828,1.7198;-1.3155,.8346,.607;-1.6369,.4669,-.2408;1.3555,-1.6044,-1.7495;.5913,-2.0745,-1.3587;-.9948,3.5194,.0931;-.0904,3.4038,-.2748;-1.5579,3.669,-.6727;-.8958,-2.6552,-.5779;-.9104,-2.3947,.3751;-1.1937,-3.5704,-.6139;1.5306,3.0205,-.8491;2.1177,3.4895,-.2486;1.5722,2.0865,-.5562; 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 596.4075016651 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 3.380e-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:1.3816,.4189,.0932;.4285,.5239,.3088;1.4058,-.2573,-.6218;-1.2816,1.8082,.4763;.0746,-1.6593,2.1218;2.1172,-2.1612,-1.5525;1.8378,-1.3337,2.1987;1.9272,-.8119,3.0043;-2.0496,-.4487,-1.7571;-1.7537,-1.3123,-1.4065;1.789,-.671,1.479;-1.3152,-.1671,-2.3144;-.8906,-1.7288,1.9638;-1.1518,-.828,1.7198;-1.3155,.8346,.607;-1.6369,.4669,-.2408;1.3555,-1.6044,-1.7495;.5913,-2.0745,-1.3587;-.9948,3.5194,.0931;-.0904,3.4038,-.2748;-1.5579,3.669,-.6727;-.8958,-2.6552,-.5779;-.9104,-2.3947,.3751;-1.1937,-3.5704,-.6139;1.5306,3.0205,-.8491;2.1177,3.4895,-.2486;1.5722,2.0865,-.5562; 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 1957 GEPOL Volume 1048.4512 GEPOL Surface-area 838.1740 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58947986 596.40750167 -1282.99698152 -2134.67909964 851.68211812 -0.07202724 -1368.84523932 682.25575946 2.00635205 44.999930930132 44.999930930132 89.999861860264 -45.096134679663 -4.020905848640 -49.117040528304 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 -530.3717 -530.1175 -530.0941 -530.0855 -530.0801 -530.0596 -530.0208 -529.9852 -529.8818 -30.5621 -30.3341 -30.1777 -30.1178 -30.0199 -29.8696 -29.7294 -29.6502 -29.3738 -16.2844 -16.0513 -15.9920 -15.9255 -15.8178 -15.7913 -15.7472 -15.6930 -15.5390 -13.1847 -13.0736 -12.6567 -12.4871 -12.4183 -12.2026 -11.9885 -11.8034 -11.5132 -10.2439 -10.0845 -10.0294 -10.0103 -9.9854 -9.9541 -9.8805 -9.8607 -9.7682 2.7721 3.9889 4.3659 4.7100 4.9523 5.2799 5.6876 6.5064 7.2651 7.9204 8.3034 8.5939 8.7963 9.0382 9.3539 9.5823 9.7119 9.7558 22.2284 22.7076 22.9792 23.4125 23.4673 23.7987 23.9106 24.0536 24.9419 25.2759 25.4205 25.7247 26.0303 26.1869 26.7192 26.9338 27.1028 27.3518 27.4466 27.8664 28.0041 28.4643 28.8091 29.0677 29.9976 30.3097 30.5907 31.0114 31.3032 31.6590 31.7230 32.3296 32.6919 33.0226 33.4609 33.7464 34.2037 34.2757 34.8278 35.6156 36.5444 37.8383 38.8434 39.6522 39.9711 46.2478 47.1936 48.0024 48.1427 48.1933 48.2465 48.3842 48.4338 48.4929 48.5108 48.5574 48.6622 48.6968 48.7349 48.8042 48.8224 48.8741 48.9692 49.1352 49.1899 49.3069 49.3581 49.4290 49.5883 50.0662 50.4701 51.2032 52.1120 52.6729 53.0284 53.4749 53.8974 54.4455 54.8156 55.2119 56.4639 67.6748 67.9909 68.3681 68.7016 68.9172 69.0292 69.8270 70.8466 71.8923 73.6091 73.6740 73.8852 74.0590 74.3997 74.5411 75.1467 75.1924 75.6761 686.8962 688.3951 690.6512 691.9233 694.0837 694.3588 695.2525 695.6793 696.9917 -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 -0.933923 0.454432 0.460092 0.457588 0.452009 0.461061 -0.911284 0.458983 -0.909408 0.463013 0.457003 0.457012 -0.930298 0.454326 -0.942835 0.449310 -0.911441 0.464994 -0.914845 0.456097 0.457798 -0.899479 0.468099 0.472339 -0.910986 0.460034 0.460308 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 8.9339 0.5456 0.5399 0.5424 0.5480 0.5389 8.9113 0.5410 8.9094 0.5370 0.5430 0.5430 8.9303 0.5457 8.9428 0.5507 8.9114 0.5350 8.9148 0.5439 0.5422 8.8995 0.5319 0.5277 8.9110 0.5400 0.5397 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 -0.9339 0.4544 0.4601 0.4576 0.4520 0.4611 -0.9113 0.4590 -0.9094 0.4630 0.4570 0.4570 -0.9303 0.4543 -0.9428 0.4493 -0.9114 0.4650 -0.9148 0.4561 0.4578 -0.8995 0.4681 0.4723 -0.9110 0.4600 0.4603 1.6520 0.8213 0.8149 0.8186 0.8238 0.7724 1.6288 0.7741 1.6317 0.8072 0.8160 0.7768 1.6164 0.8062 1.6215 0.8231 1.6323 0.8058 1.6242 0.8190 0.7748 1.6869 0.8078 0.7626 1.6311 0.7726 0.8123 1.6520 0.8213 0.8149 0.8186 0.8238 0.7724 1.6288 0.7741 1.6317 0.8072 0.8160 0.7768 1.6164 0.8062 1.6215 0.8231 1.6323 0.8058 1.6242 0.8190 0.7748 1.6869 0.8078 0.7626 1.6311 0.7726 0.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6560 0.6568 0.1403 0.1391 0.1553 0.1576 0.6600 0.1558 0.1510 0.6733 0.7729 0.7752 0.6729 0.6794 0.7749 0.1473 0.1277 0.7235 0.1750 0.6738 0.6708 0.1299 0.6626 0.7758 0.1555 0.6300 0.7601 0.7743 0.6719 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010399153 -686.520892337283 1.01018 0.07022 1.08040 -0.42035 -0.21860 -0.63895 -0.34969 -0.15586 -0.50555 1.35319 3.43952 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:1.3828,.4197,.0967;.4281,.5254,.3057;1.4089,-.2567,-.6181;-1.2823,1.8087,.4732;.0738,-1.6615,2.1188;2.1181,-2.1564,-1.5389;1.8355,-1.3312,2.2005;1.9266,-.805,3.001;-2.0556,-.4482,-1.7546;-1.7508,-1.3093,-1.4054;1.7931,-.6723,1.4767;-1.3302,-.1625,-2.3195;-.8912,-1.7304,1.9585;-1.1482,-.8272,1.7203;-1.3142,.8357,.604;-1.6446,.4666,-.2399;1.3579,-1.6052,-1.7494;.5923,-2.0767,-1.3625;-.9951,3.5159,.0954;-.0882,3.4076,-.2678;-1.5515,3.6683,-.6742;-.8959,-2.6569,-.5777;-.9053,-2.3992,.3764;-1.193,-3.5714,-.6159;1.5298,3.0174,-.8498;2.1186,3.4848,-.2495;1.5714,2.0831,-.5573; 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 596.5017497201 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 3.371e-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 0.011 sec Total time needed 0.021 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:1.3828,.4197,.0967;.4281,.5254,.3057;1.4089,-.2567,-.6181;-1.2823,1.8087,.4732;.0738,-1.6615,2.1188;2.1181,-2.1564,-1.5389;1.8355,-1.3312,2.2005;1.9266,-.805,3.001;-2.0556,-.4482,-1.7546;-1.7508,-1.3093,-1.4054;1.7931,-.6723,1.4767;-1.3302,-.1625,-2.3195;-.8912,-1.7304,1.9585;-1.1482,-.8272,1.7203;-1.3142,.8357,.604;-1.6446,.4666,-.2399;1.3579,-1.6052,-1.7494;.5923,-2.0767,-1.3625;-.9951,3.5159,.0954;-.0882,3.4076,-.2678;-1.5515,3.6683,-.6742;-.8959,-2.6569,-.5777;-.9053,-2.3992,.3764;-1.193,-3.5714,-.6159;1.5298,3.0174,-.8498;2.1186,3.4848,-.2495;1.5714,2.0831,-.5573; 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 1957 GEPOL Volume 1048.0150 GEPOL Surface-area 837.5580 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58961101 596.50174972 -1283.09136073 -2134.86935939 851.77799867 -0.07177454 -1368.85619457 682.26658357 2.00633627 44.999931862039 44.999931862039 89.999863724078 -45.097478508603 -4.021088698337 -49.118567206940 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 -530.3551 -530.1187 -530.0941 -530.0908 -530.0728 -530.0635 -530.0264 -529.9887 -529.8701 -30.5635 -30.3358 -30.1852 -30.1265 -30.0238 -29.8747 -29.7351 -29.6549 -29.3738 -16.2851 -16.0496 -15.9905 -15.9283 -15.8185 -15.7876 -15.7509 -15.6896 -15.5362 -13.1933 -13.0748 -12.6655 -12.4841 -12.4257 -12.2098 -11.9995 -11.8084 -11.5137 -10.2378 -10.0852 -10.0341 -10.0091 -9.9881 -9.9553 -9.8829 -9.8578 -9.7646 2.7794 3.9931 4.3766 4.7194 4.9594 5.2832 5.6964 6.5121 7.2772 7.9222 8.3055 8.5929 8.7982 9.0447 9.3590 9.5965 9.7113 9.7617 22.2246 22.7060 22.9819 23.4098 23.4574 23.7977 23.8981 24.0496 24.9298 25.2772 25.4167 25.7285 26.0475 26.2077 26.7175 26.9387 27.1086 27.3496 27.4571 27.8821 28.0153 28.4526 28.8218 29.0833 29.9949 30.3137 30.6052 31.0260 31.3074 31.6636 31.7278 32.3227 32.6978 33.0431 33.4655 33.7473 34.1712 34.2985 34.8256 35.6417 36.5537 37.8431 38.8080 39.6415 39.9771 46.2527 47.1946 48.0060 48.1379 48.1846 48.2418 48.3723 48.4371 48.4864 48.5068 48.5505 48.6636 48.6903 48.7292 48.7985 48.8213 48.8691 48.9593 49.1344 49.1908 49.2994 49.3479 49.4218 49.5817 50.0663 50.4727 51.2105 52.1072 52.6878 53.0164 53.4680 53.9087 54.4309 54.8071 55.2111 56.4643 67.7238 68.0071 68.3658 68.7105 68.8992 69.0308 69.8874 70.8696 71.9384 73.6186 73.7059 73.9117 74.0457 74.4054 74.5417 75.1811 75.2377 75.6832 686.9045 688.4040 690.6560 691.9435 694.0770 694.3405 695.2646 695.6904 697.0068 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 -0.933754 0.454534 0.459918 0.457829 0.452227 0.460904 -0.911285 0.458839 -0.909424 0.462980 0.457115 0.457142 -0.929942 0.454208 -0.943335 0.449416 -0.911132 0.464723 -0.914355 0.456089 0.457838 -0.899910 0.468322 0.472061 -0.911197 0.459913 0.460276 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 8.9338 0.5455 0.5401 0.5422 0.5478 0.5391 8.9113 0.5412 8.9094 0.5370 0.5429 0.5429 8.9299 0.5458 8.9433 0.5506 8.9111 0.5353 8.9144 0.5439 0.5422 8.8999 0.5317 0.5279 8.9112 0.5401 0.5397 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 -0.9338 0.4545 0.4599 0.4578 0.4522 0.4609 -0.9113 0.4588 -0.9094 0.4630 0.4571 0.4571 -0.9299 0.4542 -0.9433 0.4494 -0.9111 0.4647 -0.9144 0.4561 0.4578 -0.8999 0.4683 0.4721 -0.9112 0.4599 0.4603 1.6524 0.8213 0.8149 0.8185 0.8234 0.7724 1.6289 0.7741 1.6317 0.8072 0.8158 0.7766 1.6171 0.8062 1.6209 0.8230 1.6326 0.8061 1.6251 0.8190 0.7747 1.6861 0.8075 0.7628 1.6308 0.7726 0.8124 1.6524 0.8213 0.8149 0.8185 0.8234 0.7724 1.6289 0.7741 1.6317 0.8072 0.8158 0.7766 1.6171 0.8062 1.6209 0.8230 1.6326 0.8061 1.6251 0.8190 0.7747 1.6861 0.8075 0.7628 1.6308 0.7726 0.8124 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6555 0.6573 0.1405 0.1395 0.1558 0.1573 0.6593 0.1563 0.1510 0.6731 0.7731 0.7754 0.6728 0.6794 0.7749 0.1473 0.1277 0.7238 0.1755 0.6737 0.6716 0.1297 0.6629 0.7758 0.1553 0.6292 0.7603 0.7744 0.6717 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010397684 -686.521026673617 1.02257 0.06848 1.09105 -0.40560 -0.21440 -0.61999 -0.35310 -0.15316 -0.50626 1.35317 3.43949 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:1.3832,.4208,.0989;.4278,.5278,.3062;1.4066,-.2544,-.6169;-1.2802,1.81,.4707;.0766,-1.6614,2.1144;2.1228,-2.1499,-1.5161;1.8365,-1.3265,2.2005;1.9258,-.7984,2.9985;-2.0685,-.4505,-1.7499;-1.7507,-1.3085,-1.4045;1.7912,-.668,1.4764;-1.3561,-.1568,-2.3263;-.8878,-1.7349,1.9514;-1.1444,-.8307,1.717;-1.3133,.8369,.599;-1.6465,.4685,-.2442;1.3633,-1.608,-1.7493;.5965,-2.0783,-1.3633;-.9929,3.5134,.0998;-.0864,3.4047,-.2633;-1.5448,3.6685,-.6726;-.8937,-2.6589,-.5785;-.9082,-2.4008,.376;-1.1908,-3.5726,-.62;1.5315,3.0134,-.8504;2.122,3.4786,-.2498;1.5714,2.079,-.5569; 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 596.5463318318 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 3.353e-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 0.019 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:1.3832,.4208,.0989;.4278,.5278,.3062;1.4066,-.2544,-.6169;-1.2802,1.81,.4707;.0766,-1.6614,2.1144;2.1228,-2.1499,-1.5161;1.8365,-1.3265,2.2005;1.9258,-.7984,2.9985;-2.0685,-.4505,-1.7499;-1.7507,-1.3085,-1.4045;1.7912,-.668,1.4764;-1.3561,-.1568,-2.3263;-.8878,-1.7349,1.9514;-1.1444,-.8307,1.717;-1.3133,.8369,.599;-1.6465,.4685,-.2442;1.3633,-1.608,-1.7493;.5965,-2.0783,-1.3633;-.9929,3.5134,.0998;-.0864,3.4047,-.2633;-1.5448,3.6685,-.6726;-.8937,-2.6589,-.5785;-.9082,-2.4008,.376;-1.1908,-3.5726,-.62;1.5315,3.0134,-.8504;2.122,3.4786,-.2498;1.5714,2.079,-.5569; 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 1047.6132 GEPOL Surface-area 837.0655 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.58967382 596.54633183 -1283.13600565 -2134.94332200 851.80731634 -0.07184074 -1368.86578543 682.27611161 2.00632231 44.999934450391 44.999934450391 89.999868900783 -45.098508892794 -4.021260235385 -49.119769128179 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 -530.3426 -530.1212 -530.0952 -530.0908 -530.0729 -530.0706 -530.0357 -529.9995 -529.8619 -30.5649 -30.3382 -30.1928 -30.1333 -30.0263 -29.8793 -29.7409 -29.6584 -29.3736 -16.2864 -16.0472 -15.9860 -15.9263 -15.8198 -15.7803 -15.7533 -15.6837 -15.5328 -13.2005 -13.0742 -12.6744 -12.4787 -12.4340 -12.2230 -12.0147 -11.8154 -11.5182 -10.2308 -10.0869 -10.0344 -10.0079 -9.9916 -9.9580 -9.8873 -9.8604 -9.7632 2.7843 3.9961 4.3833 4.7259 4.9650 5.2799 5.6973 6.5156 7.2906 7.9230 8.3094 8.5947 8.7966 9.0590 9.3673 9.6150 9.7060 9.7757 22.2129 22.7177 22.9932 23.3879 23.4463 23.7932 23.8892 24.0389 24.9248 25.2713 25.4214 25.7305 26.0651 26.2240 26.7281 26.9494 27.1140 27.3574 27.4677 27.8818 28.0373 28.4140 28.8348 29.0849 30.0034 30.3241 30.6276 31.0540 31.3054 31.6792 31.7423 32.3131 32.7021 33.0575 33.4708 33.7507 34.1028 34.3210 34.8303 35.6665 36.5594 37.8376 38.7867 39.6427 39.9811 46.2605 47.1931 48.0052 48.1365 48.1755 48.2348 48.3567 48.4389 48.4833 48.5091 48.5442 48.6657 48.6885 48.7252 48.7938 48.8226 48.8664 48.9544 49.1360 49.1931 49.2975 49.3418 49.4178 49.5790 50.0672 50.4608 51.2045 52.0932 52.6987 53.0052 53.4551 53.9112 54.4112 54.8041 55.2044 56.4765 67.7728 68.0455 68.3748 68.7282 68.8907 69.0389 69.9408 70.8871 71.9835 73.6175 73.7385 73.9521 74.0723 74.4006 74.5176 75.1847 75.2983 75.6915 686.9102 688.4148 690.6759 691.9728 694.0853 694.3307 695.3022 695.7192 697.0248 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 -0.933340 0.454846 0.459615 0.458022 0.452311 0.460745 -0.911577 0.458747 -0.909483 0.462899 0.457343 0.457470 -0.929291 0.454191 -0.943976 0.449478 -0.911004 0.464460 -0.913847 0.456024 0.457915 -0.900552 0.468673 0.471757 -0.911509 0.459701 0.460381 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 8.9333 0.5452 0.5404 0.5420 0.5477 0.5393 8.9116 0.5413 8.9095 0.5371 0.5427 0.5425 8.9293 0.5458 8.9440 0.5505 8.9110 0.5355 8.9138 0.5440 0.5421 8.9006 0.5313 0.5282 8.9115 0.5403 0.5396 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 -0.9333 0.4548 0.4596 0.4580 0.4523 0.4607 -0.9116 0.4587 -0.9095 0.4629 0.4573 0.4575 -0.9293 0.4542 -0.9440 0.4495 -0.9110 0.4645 -0.9138 0.4560 0.4579 -0.9006 0.4687 0.4718 -0.9115 0.4597 0.4604 1.6533 0.8210 0.8151 0.8184 0.8233 0.7725 1.6287 0.7742 1.6316 0.8074 0.8156 0.7761 1.6182 0.8060 1.6200 0.8230 1.6327 0.8064 1.6261 0.8191 0.7746 1.6850 0.8071 0.7631 1.6305 0.7728 0.8122 1.6533 0.8210 0.8151 0.8184 0.8233 0.7725 1.6287 0.7742 1.6316 0.8074 0.8156 0.7761 1.6182 0.8060 1.6200 0.8230 1.6327 0.8064 1.6261 0.8191 0.7746 1.6850 0.8071 0.7631 1.6305 0.7728 0.8122 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6546 0.6579 0.1410 0.1399 0.1565 0.1569 0.6585 0.1570 0.1512 0.6728 0.7733 0.7755 0.6721 0.6793 0.7748 0.1477 0.1278 0.7242 0.1764 0.6734 0.6722 0.1296 0.6632 0.7759 0.1552 0.6279 0.7605 0.7746 0.6711 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010398130 -686.521070650194 1.01204 0.06555 1.07759 -0.37815 -0.20983 -0.58798 -0.34788 -0.14884 -0.49673 1.32426 3.36600 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:1.3815,.4227,.1007;.4245,.5273,.3045;1.4072,-.2515,-.6156;-1.2788,1.8114,.4663;.0795,-1.6634,2.109;2.1285,-2.1448,-1.4886;1.8365,-1.3198,2.2005;1.9233,-.7887,2.9971;-2.0851,-.4531,-1.7433;-1.7566,-1.3093,-1.4036;1.7904,-.6627,1.4746;-1.3863,-.1536,-2.3337;-.8846,-1.7401,1.9439;-1.1419,-.8354,1.7119;-1.3114,.8379,.5947;-1.6501,.4681,-.246;1.3702,-1.6112,-1.7471;.6002,-2.0789,-1.3644;-.9891,3.5122,.1048;-.0825,3.4025,-.2575;-1.5373,3.6698,-.67;-.8925,-2.6585,-.5821;-.9006,-2.4026,.374;-1.1891,-3.5722,-.6257;1.5351,3.0095,-.8509;2.1275,3.4724,-.2504;1.5724,2.075,-.5564; 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 596.5972160263 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 3.338e-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 0.007 sec Total time needed 0.015 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:1.3815,.4227,.1007;.4245,.5273,.3045;1.4072,-.2515,-.6156;-1.2788,1.8114,.4663;.0795,-1.6634,2.109;2.1285,-2.1448,-1.4886;1.8365,-1.3198,2.2005;1.9233,-.7887,2.9971;-2.0851,-.4531,-1.7433;-1.7566,-1.3093,-1.4036;1.7904,-.6627,1.4746;-1.3863,-.1536,-2.3337;-.8846,-1.7401,1.9439;-1.1419,-.8354,1.7119;-1.3114,.8379,.5947;-1.6501,.4681,-.246;1.3702,-1.6112,-1.7471;.6002,-2.0789,-1.3644;-.9891,3.5122,.1048;-.0825,3.4025,-.2575;-1.5373,3.6698,-.67;-.8925,-2.6585,-.5821;-.9006,-2.4026,.374;-1.1891,-3.5722,-.6257;1.5351,3.0095,-.8509;2.1275,3.4724,-.2504;1.5724,2.075,-.5564; 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 1957 GEPOL Volume 1047.3236 GEPOL Surface-area 836.5862 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58976866 596.59721603 -1283.18698469 -2135.04282340 851.85583871 -0.07190223 -1368.86536428 682.27559562 2.00632321 44.999936867684 44.999936867684 89.999873735367 -45.098254021049 -4.021384305470 -49.119638326519 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 -530.3357 -530.1251 -530.0973 -530.0853 -530.0770 -530.0729 -530.0457 -530.0105 -529.8576 -30.5635 -30.3383 -30.1932 -30.1323 -30.0247 -29.8800 -29.7407 -29.6566 -29.3698 -16.2835 -16.0452 -15.9816 -15.9166 -15.8182 -15.7739 -15.7553 -15.6794 -15.5306 -13.2067 -13.0715 -12.6792 -12.4733 -12.4378 -12.2298 -12.0264 -11.8176 -11.5188 -10.2236 -10.0864 -10.0351 -10.0058 -9.9917 -9.9580 -9.8920 -9.8602 -9.7603 2.7878 3.9974 4.3825 4.7261 4.9675 5.2709 5.6913 6.5195 7.2959 7.9245 8.3103 8.5933 8.7952 9.0724 9.3856 9.6279 9.7040 9.7866 22.2035 22.7125 23.0030 23.3813 23.4380 23.7882 23.8797 24.0346 24.9197 25.2628 25.4221 25.7276 26.0690 26.2221 26.7273 26.9550 27.1143 27.3586 27.4658 27.8821 28.0548 28.3699 28.8421 29.0872 30.0225 30.3240 30.6492 31.0653 31.3102 31.6887 31.7555 32.3002 32.6951 33.0750 33.4695 33.7543 34.0373 34.3435 34.8320 35.6835 36.5588 37.8440 38.7846 39.6433 39.9876 46.2715 47.1974 48.0075 48.1381 48.1709 48.2345 48.3469 48.4414 48.4835 48.5134 48.5403 48.6665 48.6916 48.7238 48.7896 48.8239 48.8661 48.9509 49.1456 49.1995 49.2985 49.3388 49.4158 49.5748 50.0629 50.4479 51.2002 52.0644 52.7082 53.0032 53.4327 53.9115 54.3903 54.7932 55.1974 56.4795 67.7957 68.0625 68.3785 68.7114 68.8636 69.0390 69.9573 70.9001 72.0334 73.6069 73.7627 73.9761 74.0922 74.3930 74.5104 75.1660 75.3411 75.7154 686.9133 688.4217 690.6904 691.9998 694.0927 694.3250 695.3298 695.7450 697.0561 -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 -0.933230 0.455259 0.459352 0.458169 0.452545 0.460559 -0.911928 0.458693 -0.909572 0.462898 0.457604 0.457727 -0.928796 0.454215 -0.944561 0.449677 -0.910989 0.464207 -0.913398 0.455937 0.458034 -0.901017 0.468944 0.471548 -0.911883 0.459470 0.460536 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 8.9332 0.5447 0.5406 0.5418 0.5475 0.5394 8.9119 0.5413 8.9096 0.5371 0.5424 0.5423 8.9288 0.5458 8.9446 0.5503 8.9110 0.5358 8.9134 0.5441 0.5420 8.9010 0.5311 0.5285 8.9119 0.5405 0.5395 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 -0.9332 0.4553 0.4594 0.4582 0.4525 0.4606 -0.9119 0.4587 -0.9096 0.4629 0.4576 0.4577 -0.9288 0.4542 -0.9446 0.4497 -0.9110 0.4642 -0.9134 0.4559 0.4580 -0.9010 0.4689 0.4715 -0.9119 0.4595 0.4605 1.6538 0.8207 0.8153 0.8182 0.8231 0.7726 1.6285 0.7742 1.6315 0.8075 0.8154 0.7758 1.6192 0.8058 1.6193 0.8229 1.6326 0.8068 1.6270 0.8192 0.7745 1.6845 0.8067 0.7633 1.6300 0.7730 0.8121 1.6538 0.8207 0.8153 0.8182 0.8231 0.7726 1.6285 0.7742 1.6315 0.8075 0.8154 0.7758 1.6192 0.8058 1.6193 0.8229 1.6326 0.8068 1.6270 0.8192 0.7745 1.6845 0.8067 0.7633 1.6300 0.7730 0.8121 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6532 0.6584 0.1416 0.1405 0.1576 0.1567 0.6576 0.1577 0.1516 0.6723 0.7735 0.7756 0.6713 0.6790 0.7748 0.1481 0.1281 0.7246 0.1774 0.6728 0.6725 0.1298 0.6634 0.7758 0.1551 0.6265 0.7606 0.7748 0.6704 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010399125 -686.521099684703 1.00679 0.06072 1.06751 -0.36288 -0.20620 -0.56907 -0.34663 -0.14445 -0.49108 1.30560 3.31857 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:1.3785,.4247,.101;.4207,.5287,.3036;1.4058,-.2488,-.6155;-1.277,1.8109,.4634;.0846,-1.6649,2.104;2.1347,-2.1433,-1.4623;1.8377,-1.3117,2.2;1.9195,-.7791,2.997;-2.1036,-.457,-1.7366;-1.7656,-1.3114,-1.4018;1.7893,-.6552,1.4733;-1.4171,-.1536,-2.3396;-.879,-1.7458,1.9367;-1.1407,-.8415,1.7072;-1.3095,.8367,.5909;-1.6539,.467,-.2476;1.3795,-1.6153,-1.7419;.6047,-2.0793,-1.3646;-.984,3.5107,.1088;-.0767,3.4017,-.2526;-1.5302,3.6723,-.6667;-.8896,-2.6569,-.5882;-.8993,-2.4015,.3686;-1.1858,-3.571,-.6335;1.5398,3.0067,-.8507;2.1342,3.4677,-.2508;1.5743,2.072,-.5553; 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 596.6609709425 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 3.325e-02 Time for diagonalization 0.012 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 0.028 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:1.3785,.4247,.101;.4207,.5287,.3036;1.4058,-.2488,-.6155;-1.277,1.8109,.4634;.0846,-1.6649,2.104;2.1347,-2.1433,-1.4623;1.8377,-1.3117,2.2;1.9195,-.7791,2.997;-2.1036,-.457,-1.7366;-1.7656,-1.3114,-1.4018;1.7893,-.6552,1.4733;-1.4171,-.1536,-2.3396;-.879,-1.7458,1.9367;-1.1407,-.8415,1.7072;-1.3095,.8367,.5909;-1.6539,.467,-.2476;1.3795,-1.6153,-1.7419;.6047,-2.0793,-1.3646;-.984,3.5107,.1088;-.0767,3.4017,-.2526;-1.5302,3.6723,-.6667;-.8896,-2.6569,-.5882;-.8993,-2.4015,.3686;-1.1858,-3.571,-.6335;1.5398,3.0067,-.8507;2.1342,3.4677,-.2508;1.5743,2.072,-.5553; 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 1047.0491 GEPOL Surface-area 836.1290 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58987755 596.66097094 -1283.25084849 -2135.17508522 851.92423673 -0.07186494 -1368.86209634 682.27221879 2.00632835 44.999940812986 44.999940812986 89.999881625971 -45.097855279156 -4.021530260977 -49.119385540133 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 -530.3336 -530.1208 -530.0967 -530.0794 -530.0767 -530.0744 -530.0507 -530.0159 -529.8577 -30.5630 -30.3375 -30.1909 -30.1289 -30.0226 -29.8777 -29.7377 -29.6528 -29.3652 -16.2829 -16.0465 -15.9788 -15.9107 -15.8167 -15.7711 -15.7569 -15.6787 -15.5309 -13.2111 -13.0711 -12.6784 -12.4675 -12.4385 -12.2315 -12.0307 -11.8158 -11.5170 -10.2191 -10.0850 -10.0347 -10.0031 -9.9904 -9.9565 -9.8940 -9.8578 -9.7576 2.7933 3.9986 4.3806 4.7285 4.9699 5.2631 5.6857 6.5235 7.3002 7.9295 8.3116 8.5956 8.7947 9.0857 9.4078 9.6389 9.7126 9.7898 22.1981 22.7118 23.0154 23.3711 23.4310 23.7824 23.8737 24.0350 24.9224 25.2548 25.4223 25.7251 26.0706 26.2098 26.7270 26.9541 27.1115 27.3552 27.4608 27.8749 28.0769 28.3216 28.8431 29.0816 30.0512 30.3335 30.6604 31.0803 31.3200 31.6978 31.7629 32.2928 32.6848 33.0833 33.4668 33.7544 33.9932 34.3613 34.8383 35.7036 36.5515 37.8410 38.7751 39.6370 39.9838 46.2871 47.2011 48.0097 48.1413 48.1735 48.2380 48.3477 48.4413 48.4875 48.5136 48.5382 48.6664 48.6942 48.7239 48.7858 48.8262 48.8672 48.9517 49.1512 49.2048 49.3010 49.3373 49.4159 49.5711 50.0629 50.4438 51.1977 52.0426 52.7099 53.0015 53.4122 53.9108 54.3730 54.7787 55.1814 56.4756 67.8169 68.0789 68.3900 68.6968 68.8445 69.0418 69.9543 70.9227 72.0809 73.6247 73.7786 73.9938 74.1141 74.4046 74.5142 75.1739 75.3851 75.7187 686.9180 688.4271 690.7027 692.0262 694.1007 694.3319 695.3506 695.7709 697.0915 -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 -0.933506 0.455741 0.459213 0.458310 0.452693 0.460323 -0.912227 0.458643 -0.909638 0.462863 0.457846 0.457889 -0.928509 0.454291 -0.944826 0.449884 -0.911091 0.464111 -0.913174 0.455864 0.458115 -0.901210 0.469204 0.471466 -0.912259 0.459283 0.460700 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 8.9335 0.5443 0.5408 0.5417 0.5473 0.5397 8.9122 0.5414 8.9096 0.5371 0.5422 0.5421 8.9285 0.5457 8.9448 0.5501 8.9111 0.5359 8.9132 0.5441 0.5419 8.9012 0.5308 0.5285 8.9123 0.5407 0.5393 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 -0.9335 0.4557 0.4592 0.4583 0.4527 0.4603 -0.9122 0.4586 -0.9096 0.4629 0.4578 0.4579 -0.9285 0.4543 -0.9448 0.4499 -0.9111 0.4641 -0.9132 0.4559 0.4581 -0.9012 0.4692 0.4715 -0.9123 0.4593 0.4607 1.6538 0.8204 0.8154 0.8180 0.8230 0.7728 1.6283 0.7743 1.6314 0.8076 0.8152 0.7755 1.6197 0.8056 1.6192 0.8228 1.6324 0.8070 1.6274 0.8193 0.7744 1.6845 0.8064 0.7634 1.6296 0.7732 0.8119 1.6538 0.8204 0.8154 0.8180 0.8230 0.7728 1.6283 0.7743 1.6314 0.8076 0.8152 0.7755 1.6197 0.8056 1.6192 0.8228 1.6324 0.8070 1.6274 0.8193 0.7744 1.6845 0.8064 0.7634 1.6296 0.7732 0.8119 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6516 0.6586 0.1422 0.1411 0.1590 0.1566 0.6570 0.1581 0.1521 0.6718 0.7736 0.7756 0.6705 0.6786 0.7748 0.1485 0.1285 0.7248 0.1781 0.6723 0.6724 0.1303 0.6634 0.7758 0.1552 0.6254 0.7606 0.7750 0.6697 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010399242 -686.521121891197 0.98360 0.05552 1.03912 -0.34435 -0.20524 -0.54959 -0.34384 -0.14109 -0.48492 1.27160 3.23215 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:1.3728,.4283,.0999;.4134,.5298,.2999;1.4059,-.2467,-.6147;-1.2744,1.8092,.4601;.0922,-1.6667,2.0965;2.1434,-2.145,-1.4284;1.8393,-1.2984,2.1995;1.9123,-.7657,2.9981;-2.133,-.463,-1.7265;-1.7828,-1.3152,-1.3989;1.7863,-.6416,1.4728;-1.4629,-.156,-2.3461;-.8707,-1.7539,1.9265;-1.1408,-.8509,1.7016;-1.3072,.8343,.5865;-1.6593,.4651,-.2493;1.3941,-1.6221,-1.7314;.6116,-2.0804,-1.3621;-.9743,3.5095,.1135;-.0677,3.3989,-.2494;-1.5215,3.6779,-.6599;-.8866,-2.6526,-.6002;-.8904,-2.4011,.3583;-1.1805,-3.5677,-.6468;1.5485,3.0046,-.8494;2.1456,3.4628,-.25;1.5777,2.0695,-.5535; 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 596.7274957324 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 3.317e-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 0.013 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:1.3728,.4283,.0999;.4134,.5298,.2999;1.4059,-.2467,-.6147;-1.2744,1.8092,.4601;.0922,-1.6667,2.0965;2.1434,-2.145,-1.4284;1.8393,-1.2984,2.1995;1.9123,-.7657,2.9981;-2.133,-.463,-1.7265;-1.7828,-1.3152,-1.3989;1.7863,-.6416,1.4728;-1.4629,-.156,-2.3461;-.8707,-1.7539,1.9265;-1.1408,-.8509,1.7016;-1.3072,.8343,.5865;-1.6593,.4651,-.2493;1.3941,-1.6221,-1.7314;.6116,-2.0804,-1.3621;-.9743,3.5095,.1135;-.0677,3.3989,-.2494;-1.5215,3.6779,-.6599;-.8866,-2.6526,-.6002;-.8904,-2.4011,.3583;-1.1805,-3.5677,-.6468;1.5485,3.0046,-.8494;2.1456,3.4628,-.25;1.5777,2.0695,-.5535; 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 1046.7162 GEPOL Surface-area 835.5278 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59002429 596.72749573 -1283.31752002 -2135.31610422 851.99858420 -0.07183545 -1368.85993072 682.26990643 2.00633198 44.999945607473 44.999945607473 89.999891214946 -45.097707690107 -4.021774114026 -49.119481804134 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 -530.3383 -530.1107 -530.0944 -530.0742 -530.0728 -530.0713 -530.0514 -530.0199 -529.8623 -30.5646 -30.3370 -30.1875 -30.1247 -30.0202 -29.8732 -29.7335 -29.6482 -29.3597 -16.2839 -16.0528 -15.9793 -15.9051 -15.8164 -15.7711 -15.7588 -15.6818 -15.5342 -13.2155 -13.0723 -12.6724 -12.4625 -12.4378 -12.2294 -12.0329 -11.8088 -11.5151 -10.2171 -10.0810 -10.0341 -9.9997 -9.9870 -9.9543 -9.8952 -9.8541 -9.7560 2.8027 4.0019 4.3788 4.7348 4.9750 5.2544 5.6806 6.5295 7.3022 7.9414 8.3180 8.6035 8.7928 9.1048 9.4423 9.6480 9.7320 9.7878 22.1947 22.7054 23.0343 23.3704 23.4217 23.7761 23.8721 24.0439 24.9307 25.2467 25.4229 25.7225 26.0745 26.1918 26.7265 26.9514 27.1078 27.3495 27.4455 27.8639 28.1022 28.2598 28.8368 29.0717 30.0986 30.3453 30.6738 31.1003 31.3406 31.7213 31.7692 32.2837 32.6683 33.0955 33.4604 33.7490 33.9588 34.3822 34.8412 35.7163 36.5293 37.8450 38.7535 39.6344 39.9788 46.3114 47.2061 48.0133 48.1471 48.1785 48.2444 48.3574 48.4372 48.4886 48.5074 48.5400 48.6647 48.6990 48.7244 48.7803 48.8273 48.8701 48.9516 49.1597 49.2126 49.3077 49.3380 49.4171 49.5678 50.0591 50.4432 51.2001 52.0071 52.6996 53.0047 53.3799 53.9091 54.3493 54.7571 55.1630 56.4542 67.8546 68.1058 68.4043 68.7043 68.8495 69.0592 69.9401 70.9606 72.1357 73.6494 73.8076 74.0286 74.1550 74.4302 74.5348 75.1941 75.4029 75.7206 686.9274 688.4278 690.7210 692.0609 694.1239 694.3559 695.3727 695.7922 697.1444 -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 -0.934251 0.456407 0.459178 0.458439 0.452889 0.460038 -0.912602 0.458582 -0.909792 0.462858 0.458089 0.457975 -0.928263 0.454363 -0.944826 0.450179 -0.911410 0.464060 -0.913204 0.455775 0.458161 -0.901011 0.469521 0.471531 -0.912786 0.459096 0.461004 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 8.9343 0.5436 0.5408 0.5416 0.5471 0.5400 8.9126 0.5414 8.9098 0.5371 0.5419 0.5420 8.9283 0.5456 8.9448 0.5498 8.9114 0.5359 8.9132 0.5442 0.5418 8.9010 0.5305 0.5285 8.9128 0.5409 0.5390 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 -0.9343 0.4564 0.4592 0.4584 0.4529 0.4600 -0.9126 0.4586 -0.9098 0.4629 0.4581 0.4580 -0.9283 0.4544 -0.9448 0.4502 -0.9114 0.4641 -0.9132 0.4558 0.4582 -0.9010 0.4695 0.4715 -0.9128 0.4591 0.4610 1.6533 0.8199 0.8155 0.8178 0.8230 0.7730 1.6281 0.7744 1.6312 0.8076 0.8151 0.7753 1.6201 0.8053 1.6194 0.8225 1.6320 0.8072 1.6273 0.8194 0.7743 1.6855 0.8060 0.7633 1.6290 0.7734 0.8117 1.6533 0.8199 0.8155 0.8178 0.8230 0.7730 1.6281 0.7744 1.6312 0.8076 0.8151 0.7753 1.6201 0.8053 1.6194 0.8225 1.6320 0.8072 1.6273 0.8194 0.7743 1.6855 0.8060 0.7633 1.6290 0.7734 0.8117 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6491 0.6584 0.1431 0.1419 0.1609 0.1568 0.6567 0.1582 0.1528 0.6709 0.7739 0.7756 0.6694 0.6781 0.7750 0.1489 0.1292 0.7253 0.1787 0.6717 0.6717 0.1314 0.6633 0.7757 0.1554 0.6243 0.7605 0.7752 0.6686 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010397920 -686.521147747733 0.95088 0.04777 0.99865 -0.33070 -0.20792 -0.53863 -0.34002 -0.13736 -0.47738 1.23098 3.12891 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:1.3705,.4296,.0979;.4106,.5303,.2971;1.4069,-.2479,-.6143;-1.2745,1.8073,.4589;.0957,-1.668,2.0934;2.1469,-2.1492,-1.4186;1.8395,-1.2918,2.2001;1.9088,-.7596,2.9992;-2.1456,-.4654,-1.7228;-1.7915,-1.317,-1.3973;1.7862,-.6354,1.473;-1.48,-.1584,-2.3461;-.8669,-1.7575,1.9238;-1.1411,-.8554,1.7012;-1.3065,.8327,.5856;-1.6638,.4635,-.2481;1.4007,-1.6255,-1.7251;.6148,-2.0816,-1.36;-.9698,3.5089,.1141;-.0629,3.3997,-.2488;-1.5182,3.6813,-.6576;-.8849,-2.6498,-.6068;-.8898,-2.4001,.3519;-1.1766,-3.5656,-.6539;1.5523,3.0053,-.848;2.1503,3.4628,-.2491;1.58,2.0699,-.5529; 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 596.7156458765 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 3.319e-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 0.013 sec Total time needed 0.022 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:1.3705,.4296,.0979;.4106,.5303,.2971;1.4069,-.2479,-.6143;-1.2745,1.8073,.4589;.0957,-1.668,2.0934;2.1469,-2.1492,-1.4186;1.8395,-1.2918,2.2001;1.9088,-.7596,2.9992;-2.1456,-.4654,-1.7228;-1.7915,-1.317,-1.3973;1.7862,-.6354,1.473;-1.48,-.1584,-2.3461;-.8669,-1.7575,1.9238;-1.1411,-.8554,1.7012;-1.3065,.8327,.5856;-1.6638,.4635,-.2481;1.4007,-1.6255,-1.7251;.6148,-2.0816,-1.36;-.9698,3.5089,.1141;-.0629,3.3997,-.2488;-1.5182,3.6813,-.6576;-.8849,-2.6498,-.6068;-.8898,-2.4001,.3519;-1.1766,-3.5656,-.6539;1.5523,3.0053,-.848;2.1503,3.4628,-.2491;1.58,2.0699,-.5529; 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 1950 GEPOL Volume 1046.6222 GEPOL Surface-area 835.3896 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59006555 596.71564588 -1283.30571143 -2135.30043737 851.99472594 -0.07169409 -1368.86367917 682.27361362 2.00632657 44.999949515298 44.999949515298 89.999899030595 -45.098216110594 -4.021891524406 -49.120107635000 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 -530.3459 -530.1129 -530.0864 -530.0693 -530.0670 -530.0657 -530.0448 -530.0190 -529.8668 -30.5683 -30.3367 -30.1869 -30.1272 -30.0208 -29.8708 -29.7324 -29.6491 -29.3587 -16.2875 -16.0569 -15.9827 -15.9111 -15.8172 -15.7726 -15.7606 -15.6849 -15.5371 -13.2165 -13.0764 -12.6677 -12.4605 -12.4387 -12.2246 -12.0313 -11.8034 -11.5150 -10.2207 -10.0801 -10.0344 -9.9976 -9.9854 -9.9532 -9.8943 -9.8517 -9.7553 2.8082 4.0044 4.3810 4.7390 4.9793 5.2537 5.6816 6.5321 7.3026 7.9494 8.3229 8.6095 8.7915 9.1101 9.4548 9.6491 9.7439 9.7856 22.1989 22.7036 23.0414 23.3712 23.4182 23.7737 23.8735 24.0541 24.9398 25.2493 25.4238 25.7227 26.0741 26.1854 26.7276 26.9474 27.1074 27.3465 27.4382 27.8582 28.1134 28.2418 28.8306 29.0633 30.1178 30.3549 30.6725 31.1085 31.3503 31.7264 31.7694 32.2853 32.6618 33.0947 33.4567 33.7459 33.9584 34.3845 34.8423 35.7172 36.5172 37.8417 38.7439 39.6288 39.9719 46.3239 47.2082 48.0123 48.1507 48.1812 48.2468 48.3681 48.4308 48.4868 48.4989 48.5421 48.6643 48.6993 48.7243 48.7779 48.8249 48.8708 48.9521 49.1561 49.2153 49.3079 49.3375 49.4178 49.5657 50.0585 50.4511 51.2076 51.9956 52.6879 53.0074 53.3696 53.9102 54.3461 54.7443 55.1598 56.4353 67.8760 68.1182 68.4128 68.7205 68.8638 69.0732 69.9281 70.9757 72.1614 73.6771 73.8184 74.0393 74.1675 74.4555 74.5544 75.2188 75.3944 75.7236 686.9362 688.4243 690.7198 692.0717 694.1346 694.3716 695.3714 695.7914 697.1611 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 -0.934602 0.456504 0.459218 0.458482 0.452880 0.460004 -0.912542 0.458560 -0.909815 0.462867 0.458067 0.457856 -0.928332 0.454333 -0.944671 0.450254 -0.911566 0.464093 -0.913374 0.455761 0.458119 -0.900608 0.469618 0.471612 -0.912812 0.459076 0.461019 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 8.9346 0.5435 0.5408 0.5415 0.5471 0.5400 8.9125 0.5414 8.9098 0.5371 0.5419 0.5421 8.9283 0.5457 8.9447 0.5497 8.9116 0.5359 8.9134 0.5442 0.5419 8.9006 0.5304 0.5284 8.9128 0.5409 0.5390 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 -0.9346 0.4565 0.4592 0.4585 0.4529 0.4600 -0.9125 0.4586 -0.9098 0.4629 0.4581 0.4579 -0.9283 0.4543 -0.9447 0.4503 -0.9116 0.4641 -0.9134 0.4558 0.4581 -0.9006 0.4696 0.4716 -0.9128 0.4591 0.4610 1.6530 0.8198 0.8155 0.8178 0.8231 0.7730 1.6282 0.7744 1.6311 0.8076 0.8151 0.7753 1.6199 0.8052 1.6197 0.8225 1.6318 0.8072 1.6269 0.8195 0.7744 1.6864 0.8059 0.7632 1.6290 0.7734 0.8117 1.6530 0.8198 0.8155 0.8178 0.8231 0.7730 1.6282 0.7744 1.6311 0.8076 0.8151 0.7753 1.6199 0.8052 1.6197 0.8225 1.6318 0.8072 1.6269 0.8195 0.7744 1.6864 0.8059 0.7632 1.6290 0.7734 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6485 0.6581 0.1433 0.1421 0.1614 0.1571 0.6569 0.1579 0.1530 0.6708 0.7739 0.7756 0.6692 0.6780 0.7751 0.1488 0.1294 0.7255 0.1785 0.6717 0.6713 0.1320 0.6631 0.7757 0.1556 0.6244 0.7605 0.7752 0.6684 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010394026 -686.521166778949 0.93500 0.04569 0.98069 -0.33011 -0.21110 -0.54120 -0.34079 -0.13724 -0.47803 1.21785 3.09554 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:1.3705,.4296,.0979;.4106,.5303,.2971;1.4069,-.2479,-.6143;-1.2745,1.8073,.4589;.0957,-1.668,2.0934;2.1469,-2.1492,-1.4186;1.8395,-1.2918,2.2001;1.9088,-.7596,2.9992;-2.1456,-.4654,-1.7228;-1.7915,-1.317,-1.3973;1.7862,-.6354,1.473;-1.48,-.1584,-2.3461;-.8669,-1.7575,1.9238;-1.1411,-.8554,1.7012;-1.3065,.8327,.5856;-1.6638,.4635,-.2481;1.4007,-1.6255,-1.7251;.6148,-2.0816,-1.36;-.9698,3.5089,.1141;-.0629,3.3997,-.2488;-1.5182,3.6813,-.6576;-.8849,-2.6498,-.6068;-.8898,-2.4001,.3519;-1.1766,-3.5656,-.6539;1.5523,3.0053,-.848;2.1503,3.4628,-.2491;1.58,2.0699,-.5529; 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 596.7156458765 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 3.319e-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 0.019 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:1.3705,.4296,.0979;.4106,.5303,.2971;1.4069,-.2479,-.6143;-1.2745,1.8073,.4589;.0957,-1.668,2.0934;2.1469,-2.1492,-1.4186;1.8395,-1.2918,2.2001;1.9088,-.7596,2.9992;-2.1456,-.4654,-1.7228;-1.7915,-1.317,-1.3973;1.7862,-.6354,1.473;-1.48,-.1584,-2.3461;-.8669,-1.7575,1.9238;-1.1411,-.8554,1.7012;-1.3065,.8327,.5856;-1.6638,.4635,-.2481;1.4007,-1.6255,-1.7251;.6148,-2.0816,-1.36;-.9698,3.5089,.1141;-.0629,3.3997,-.2488;-1.5182,3.6813,-.6576;-.8849,-2.6498,-.6068;-.8898,-2.4001,.3519;-1.1766,-3.5656,-.6539;1.5523,3.0053,-.848;2.1503,3.4628,-.2491;1.58,2.0699,-.5529; 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 1950 GEPOL Volume 1046.6222 GEPOL Surface-area 835.3896 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59003100 596.71564588 -1283.30567687 -2135.29921437 851.99353750 -0.07172823 -1368.86227917 682.27224817 2.00632853 44.999949531765 44.999949531765 89.999899063530 -45.098309408809 -4.021897632997 -49.120207041805 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 -530.3421 -530.0977 -530.0899 -530.0702 -530.0694 -530.0681 -530.0469 -530.0166 -529.8624 -30.5674 -30.3371 -30.1871 -30.1240 -30.0210 -29.8707 -29.7322 -29.6479 -29.3583 -16.2868 -16.0572 -15.9818 -15.9082 -15.8174 -15.7731 -15.7607 -15.6855 -15.5367 -13.2163 -13.0751 -12.6675 -12.4602 -12.4378 -12.2245 -12.0296 -11.8035 -11.5142 -10.2195 -10.0781 -10.0343 -9.9977 -9.9853 -9.9527 -9.8942 -9.8510 -9.7545 2.8085 4.0044 4.3812 4.7400 4.9796 5.2542 5.6819 6.5324 7.3029 7.9497 8.3228 8.6101 8.7916 9.1101 9.4546 9.6494 9.7445 9.7858 22.1990 22.7041 23.0418 23.3714 23.4182 23.7738 23.8736 24.0543 24.9400 25.2492 25.4237 25.7234 26.0761 26.1857 26.7274 26.9478 27.1077 27.3468 27.4386 27.8585 28.1144 28.2419 28.8306 29.0637 30.1181 30.3556 30.6722 31.1096 31.3514 31.7260 31.7699 32.2856 32.6624 33.0958 33.4568 33.7460 33.9594 34.3851 34.8423 35.7177 36.5175 37.8422 38.7443 39.6290 39.9724 46.3240 47.2089 48.0139 48.1506 48.1809 48.2475 48.3679 48.4312 48.4874 48.5004 48.5420 48.6641 48.6996 48.7253 48.7780 48.8265 48.8707 48.9524 49.1582 49.2150 49.3083 49.3373 49.4174 49.5657 50.0590 50.4519 51.2078 51.9968 52.6881 53.0080 53.3703 53.9099 54.3466 54.7443 55.1596 56.4365 67.8757 68.1186 68.4128 68.7220 68.8649 69.0734 69.9286 70.9760 72.1617 73.6768 73.8198 74.0394 74.1683 74.4554 74.5547 75.2188 75.3953 75.7237 686.9360 688.4280 690.7210 692.0726 694.1332 694.3768 695.3726 695.7936 697.1615 -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 -0.934789 0.456559 0.459280 0.458458 0.452904 0.459926 -0.912588 0.458558 -0.909800 0.462837 0.458092 0.457869 -0.928301 0.454316 -0.944611 0.450248 -0.911567 0.464150 -0.913426 0.455770 0.458121 -0.900557 0.469608 0.471657 -0.912870 0.459074 0.461081 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 8.9348 0.5434 0.5407 0.5415 0.5471 0.5401 8.9126 0.5414 8.9098 0.5372 0.5419 0.5421 8.9283 0.5457 8.9446 0.5498 8.9116 0.5358 8.9134 0.5442 0.5419 8.9006 0.5304 0.5283 8.9129 0.5409 0.5389 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 -0.9348 0.4566 0.4593 0.4585 0.4529 0.4599 -0.9126 0.4586 -0.9098 0.4628 0.4581 0.4579 -0.9283 0.4543 -0.9446 0.4502 -0.9116 0.4642 -0.9134 0.4558 0.4581 -0.9006 0.4696 0.4717 -0.9129 0.4591 0.4611 1.6528 0.8197 0.8154 0.8178 0.8231 0.7731 1.6281 0.7744 1.6312 0.8077 0.8151 0.7753 1.6199 0.8052 1.6197 0.8225 1.6318 0.8072 1.6268 0.8195 0.7744 1.6865 0.8059 0.7632 1.6289 0.7734 0.8116 1.6528 0.8197 0.8154 0.8178 0.8231 0.7731 1.6281 0.7744 1.6312 0.8077 0.8151 0.7753 1.6199 0.8052 1.6197 0.8225 1.6318 0.8072 1.6268 0.8195 0.7744 1.6865 0.8059 0.7632 1.6289 0.7734 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6483 0.6579 0.1433 0.1421 0.1615 0.1572 0.6570 0.1579 0.1530 0.6707 0.7739 0.7756 0.6691 0.6780 0.7751 0.1488 0.1294 0.7256 0.1785 0.6717 0.6711 0.1320 0.6631 0.7757 0.1556 0.6244 0.7604 0.7752 0.6684 0 1 0 2 0 10 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 9 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010394026 -686.521132223909 0.93500 0.04561 0.98061 -0.33011 -0.21208 -0.54218 -0.34079 -0.13742 -0.47821 1.21829 3.09665