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:1.3643,.4209,.0488;.4037,.5412,.2345;1.3963,-.2723,-.6491;-1.265,1.8343,.3457;.0869,-1.5667,2.1271;2.1028,-2.2052,-1.4346;1.8354,-1.2054,2.2097;1.9115,-.6353,2.9809;-2.1877,-.5584,-1.7094;-1.8264,-1.3913,-1.3449;1.7771,-.5851,1.4509;-1.5353,-.2891,-2.3637;-.8772,-1.6532,1.9647;-1.1403,-.7618,1.6918;-1.3059,.8656,.5105;-1.6776,.4616,-.3001;1.3448,-1.6804,-1.7118;.5729,-2.128,-1.3073;-.921,3.5281,.0068;.0104,3.4179,-.2863;-.8559,3.9471,.8703;-.9072,-2.6842,-.5102;-.9087,-2.3857,.4345;-1.1935,-3.6026,-.5091;1.6583,3.0202,-.7852;1.6466,2.0717,-.5331;1.6217,3.0146,-1.7462; 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 596.5910632467 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 3.310e-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 0.007 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:1.3643,.4209,.0488;.4037,.5412,.2345;1.3963,-.2723,-.6491;-1.265,1.8343,.3457;.0869,-1.5667,2.1271;2.1028,-2.2052,-1.4346;1.8354,-1.2054,2.2097;1.9115,-.6353,2.9809;-2.1877,-.5584,-1.7094;-1.8264,-1.3913,-1.3449;1.7771,-.5851,1.4509;-1.5353,-.2891,-2.3637;-.8772,-1.6532,1.9647;-1.1403,-.7618,1.6918;-1.3059,.8656,.5105;-1.6776,.4616,-.3001;1.3448,-1.6804,-1.7118;.5729,-2.128,-1.3073;-.921,3.5281,.0068;.0104,3.4179,-.2863;-.8559,3.9471,.8703;-.9072,-2.6842,-.5102;-.9087,-2.3857,.4345;-1.1935,-3.6026,-.5091;1.6583,3.0202,-.7852;1.6466,2.0717,-.5331;1.6217,3.0146,-1.7462; 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 1046.8314 GEPOL Surface-area 835.0207 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59022053 596.59106325 -1283.18128378 -2135.01861821 851.83733443 -0.07170078 -1368.86299833 682.27277780 2.00632803 44.999922404429 44.999922404429 89.999844808858 -45.098821490985 -4.022248559957 -49.121070050942 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 -530.3462 -530.1076 -530.0843 -530.0691 -530.0668 -530.0503 -530.0408 -530.0109 -529.8735 -30.5701 -30.3388 -30.1800 -30.1183 -30.0177 -29.8679 -29.7273 -29.6453 -29.3573 -16.2999 -16.0818 -15.9941 -15.9101 -15.8152 -15.7967 -15.7497 -15.6758 -15.5410 -13.2249 -13.0774 -12.6925 -12.4624 -12.4095 -12.2296 -11.9622 -11.8372 -11.4845 -10.2233 -10.0799 -10.0515 -9.9918 -9.9801 -9.9479 -9.8967 -9.8420 -9.7519 2.8279 3.9956 4.4136 4.7393 4.9973 5.2008 5.7004 6.5691 7.2779 7.9723 8.3458 8.6352 8.7890 9.1609 9.4869 9.6557 9.7308 9.8141 22.2696 22.6481 23.0153 23.3430 23.4293 23.7289 24.0162 24.0952 24.9306 25.1608 25.4564 25.7554 26.0689 26.1334 26.4352 26.8199 27.1598 27.4871 27.6263 27.8212 27.9443 28.3271 28.7787 29.2806 30.1513 30.3300 30.6031 31.0703 31.3958 31.7145 31.7704 32.3111 32.5853 33.1036 33.7067 33.7996 34.0827 34.4071 34.6026 35.6744 36.5496 37.7518 38.7751 39.6156 39.9422 46.3361 47.1847 47.9982 48.1695 48.1958 48.2393 48.3641 48.4238 48.4768 48.5068 48.5307 48.6585 48.6960 48.7237 48.7634 48.8211 48.8647 48.9502 49.1440 49.2234 49.3122 49.3398 49.3828 49.5926 50.0826 50.5213 51.2316 52.1288 52.6492 53.0074 53.3540 53.9493 54.3170 54.7579 55.1746 56.4354 67.9483 68.1635 68.4389 68.7904 68.8128 69.1527 69.9650 70.9507 72.1880 73.7087 73.8612 74.1811 74.2758 74.4950 74.6322 75.1904 75.3754 75.7073 686.9477 688.4292 690.7396 692.1124 694.0974 694.4286 695.3749 695.8013 697.2170 -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 -0.935296 0.457016 0.459993 0.459193 0.452571 0.460214 -0.913994 0.458083 -0.910138 0.462541 0.458404 0.457638 -0.929093 0.454432 -0.944815 0.451530 -0.911858 0.464304 -0.913773 0.455948 0.458656 -0.900935 0.469916 0.471905 -0.913020 0.461726 0.458850 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 8.9353 0.5430 0.5400 0.5408 0.5474 0.5398 8.9140 0.5419 8.9101 0.5375 0.5416 0.5424 8.9291 0.5456 8.9448 0.5485 8.9119 0.5357 8.9138 0.5441 0.5413 8.9009 0.5301 0.5281 8.9130 0.5383 0.5411 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 -0.9353 0.4570 0.4600 0.4592 0.4526 0.4602 -0.9140 0.4581 -0.9101 0.4625 0.4584 0.4576 -0.9291 0.4544 -0.9448 0.4515 -0.9119 0.4643 -0.9138 0.4559 0.4587 -0.9009 0.4699 0.4719 -0.9130 0.4617 0.4589 1.6529 0.8192 0.8150 0.8171 0.8235 0.7729 1.6264 0.7748 1.6305 0.8080 0.8151 0.7755 1.6191 0.8057 1.6202 0.8210 1.6315 0.8071 1.6264 0.8194 0.7736 1.6861 0.8055 0.7630 1.6288 0.8108 0.7738 1.6529 0.8192 0.8150 0.8171 0.8235 0.7729 1.6264 0.7748 1.6305 0.8080 0.8151 0.7755 1.6191 0.8057 1.6202 0.8210 1.6315 0.8071 1.6264 0.8194 0.7736 1.6861 0.8055 0.7630 1.6288 0.8108 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6466 0.6571 0.1460 0.1414 0.1622 0.1575 0.6554 0.1583 0.1535 0.6706 0.7737 0.7760 0.6665 0.6778 0.7753 0.1481 0.1300 0.7241 0.1789 0.6717 0.6706 0.1321 0.6630 0.7755 0.1557 0.6238 0.7602 0.6681 0.7751 0 1 0 2 0 10 0 25 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 -0.010377395 -686.521106661387 0.93248 0.03920 0.97168 -0.53386 -0.21488 -0.74875 -0.32205 -0.13593 -0.45798 1.30940 3.32822 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:1.366,.4191,.0482;.4063,.5409,.237;1.3942,-.273,-.651;-1.2657,1.8339,.3447;.0863,-1.5669,2.132;2.103,-2.2063,-1.427;1.8354,-1.2059,2.212;1.9113,-.6347,2.9823;-2.1906,-.5566,-1.7096;-1.8275,-1.3894,-1.3474;1.7788,-.5868,1.4523;-1.5417,-.2866,-2.3668;-.8769,-1.6551,1.966;-1.1405,-.7629,1.6951;-1.306,.8657,.5098;-1.6779,.4615,-.3004;1.3489,-1.6824,-1.7134;.5736,-2.1279,-1.3137;-.924,3.5295,.0084;.0044,3.4194,-.2948;-.8483,3.9459,.8724;-.9076,-2.6821,-.5116;-.9029,-2.3861,.4337;-1.1931,-3.6009,-.5107;1.6561,3.0214,-.7857;1.6488,2.0742,-.5291;1.6208,3.0107,-1.7473; 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 596.3510381152 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 0.008 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:1.366,.4191,.0482;.4063,.5409,.237;1.3942,-.273,-.651;-1.2657,1.8339,.3447;.0863,-1.5669,2.132;2.103,-2.2063,-1.427;1.8354,-1.2059,2.212;1.9113,-.6347,2.9823;-2.1906,-.5566,-1.7096;-1.8275,-1.3894,-1.3474;1.7788,-.5868,1.4523;-1.5417,-.2866,-2.3668;-.8769,-1.6551,1.966;-1.1405,-.7629,1.6951;-1.306,.8657,.5098;-1.6779,.4615,-.3004;1.3489,-1.6824,-1.7134;.5736,-2.1279,-1.3137;-.924,3.5295,.0084;.0044,3.4194,-.2948;-.8483,3.9459,.8724;-.9076,-2.6821,-.5116;-.9029,-2.3861,.4337;-1.1931,-3.6009,-.5107;1.6561,3.0214,-.7857;1.6488,2.0742,-.5291;1.6208,3.0107,-1.7473; 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 1047.0650 GEPOL Surface-area 835.4336 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59012031 596.35103812 -1282.94115842 -2134.53737195 851.59621353 -0.07170407 -1368.86327895 682.27315864 2.00632732 44.999921999521 44.999921999521 89.999843999043 -45.098821918446 -4.022112653125 -49.120934571571 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 -530.3437 -530.1119 -530.0840 -530.0697 -530.0678 -530.0509 -530.0407 -530.0119 -529.8707 -30.5688 -30.3357 -30.1806 -30.1242 -30.0181 -29.8678 -29.7274 -29.6477 -29.3590 -16.2965 -16.0765 -15.9917 -15.9125 -15.8169 -15.7923 -15.7521 -15.6720 -15.5398 -13.2256 -13.0768 -12.6935 -12.4613 -12.4115 -12.2304 -11.9674 -11.8378 -11.4858 -10.2220 -10.0826 -10.0517 -9.9922 -9.9815 -9.9477 -9.8961 -9.8423 -9.7497 2.8264 3.9922 4.4113 4.7398 4.9977 5.1999 5.6960 6.5644 7.2781 7.9666 8.3357 8.6275 8.7819 9.1513 9.4795 9.6503 9.7205 9.8147 22.2628 22.6494 23.0108 23.3400 23.4310 23.7315 24.0164 24.0974 24.9318 25.1652 25.4593 25.7489 26.0795 26.1411 26.4343 26.8230 27.1610 27.4839 27.6277 27.8308 27.9465 28.3132 28.7741 29.2823 30.1478 30.3249 30.5964 31.0685 31.3826 31.6958 31.7575 32.3049 32.5784 33.1106 33.6946 33.7872 34.0531 34.3968 34.5953 35.6817 36.5581 37.7485 38.7508 39.6197 39.9460 46.3323 47.1877 47.9973 48.1671 48.1908 48.2355 48.3605 48.4237 48.4734 48.5010 48.5301 48.6552 48.6975 48.7230 48.7650 48.8202 48.8655 48.9488 49.1461 49.2224 49.3131 49.3385 49.3825 49.5880 50.0799 50.5105 51.2251 52.1210 52.6541 53.0043 53.3690 53.9592 54.3250 54.7623 55.1738 56.4480 67.9514 68.1460 68.4083 68.7269 68.7902 69.1136 69.9486 70.9493 72.1931 73.6918 73.8523 74.1703 74.2458 74.4898 74.6218 75.1842 75.3817 75.6935 686.9466 688.4201 690.7167 692.1047 694.0726 694.3971 695.3744 695.7865 697.1943 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 -0.935136 0.456923 0.459821 0.459051 0.452614 0.460222 -0.913887 0.458114 -0.910122 0.462588 0.458306 0.457689 -0.928907 0.454335 -0.944943 0.451473 -0.911694 0.464226 -0.913603 0.455873 0.458639 -0.900866 0.469783 0.471853 -0.912806 0.461545 0.458911 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 8.9351 0.5431 0.5402 0.5409 0.5474 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6470 0.6574 0.1458 0.1410 0.1618 0.1573 0.6557 0.1581 0.1533 0.6708 0.7737 0.7759 0.6668 0.6779 0.7753 0.1482 0.1298 0.7245 0.1786 0.6718 0.6711 0.1318 0.6634 0.7755 0.1554 0.6242 0.7603 0.6687 0.7751 0 1 0 2 0 10 0 25 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 -0.010368525 -686.521106682793 0.93809 0.04058 0.97867 -0.53462 -0.21456 -0.74918 -0.32170 -0.13638 -0.45808 1.31488 3.34216 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:1.366,.4191,.0482;.4063,.5409,.237;1.3942,-.273,-.651;-1.2657,1.8339,.3447;.0863,-1.5669,2.132;2.103,-2.2063,-1.427;1.8354,-1.2059,2.212;1.9113,-.6347,2.9823;-2.1906,-.5566,-1.7096;-1.8275,-1.3894,-1.3474;1.7788,-.5868,1.4523;-1.5417,-.2866,-2.3668;-.8769,-1.6551,1.966;-1.1405,-.7629,1.6951;-1.306,.8657,.5098;-1.6779,.4615,-.3004;1.3489,-1.6824,-1.7134;.5736,-2.1279,-1.3137;-.924,3.5295,.0084;.0044,3.4194,-.2948;-.8483,3.9459,.8724;-.9076,-2.6821,-.5116;-.9029,-2.3861,.4337;-1.1931,-3.6009,-.5107;1.6561,3.0214,-.7857;1.6488,2.0742,-.5291;1.6208,3.0107,-1.7473; 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 596.3510381152 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 0.022 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:1.366,.4191,.0482;.4063,.5409,.237;1.3942,-.273,-.651;-1.2657,1.8339,.3447;.0863,-1.5669,2.132;2.103,-2.2063,-1.427;1.8354,-1.2059,2.212;1.9113,-.6347,2.9823;-2.1906,-.5566,-1.7096;-1.8275,-1.3894,-1.3474;1.7788,-.5868,1.4523;-1.5417,-.2866,-2.3668;-.8769,-1.6551,1.966;-1.1405,-.7629,1.6951;-1.306,.8657,.5098;-1.6779,.4615,-.3004;1.3489,-1.6824,-1.7134;.5736,-2.1279,-1.3137;-.924,3.5295,.0084;.0044,3.4194,-.2948;-.8483,3.9459,.8724;-.9076,-2.6821,-.5116;-.9029,-2.3861,.4337;-1.1931,-3.6009,-.5107;1.6561,3.0214,-.7857;1.6488,2.0742,-.5291;1.6208,3.0107,-1.7473; 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 1047.0650 GEPOL Surface-area 835.4336 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59011356 596.35103812 -1282.94115168 -2134.53676855 851.59561687 -0.07170310 -1368.86276125 682.27264768 2.00632807 44.999921999413 44.999921999413 89.999843998826 -45.098807424931 -4.022111751113 -49.120919176044 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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48.4733 48.5014 48.5302 48.6553 48.6973 48.7233 48.7652 48.8207 48.8656 48.9491 49.1468 49.2225 49.3134 49.3384 49.3826 49.5885 50.0801 50.5108 51.2253 52.1215 52.6542 53.0048 53.3692 53.9590 54.3251 54.7623 55.1741 56.4487 67.9516 68.1462 68.4079 68.7267 68.7909 69.1137 69.9487 70.9498 72.1936 73.6921 73.8530 74.1707 74.2457 74.4896 74.6217 75.1847 75.3820 75.6940 686.9466 688.4209 690.7173 692.1058 694.0719 694.3988 695.3755 695.7861 697.1949 -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 -0.935136 0.456911 0.459802 0.459036 0.452619 0.460190 -0.913873 0.458108 -0.910100 0.462572 0.458303 0.457694 -0.928904 0.454320 -0.944905 0.451455 -0.911610 0.464203 -0.913599 0.455887 0.458621 -0.900865 0.469777 0.471846 -0.912821 0.461565 0.458905 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 8.9351 0.5431 0.5402 0.5410 0.5474 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