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:3.3266,-.63,1.3573;3.3359,-.9231,2.2735;2.75,.1627,1.3556;-2.2922,2.4636,-1.6884;2.0024,-1.7599,.6872;-2.3254,-1.0643,-.7845;.4194,-.8135,-1.9242;.7198,-1.0783,-2.8005;-2.4584,.1714,.4318;-1.7007,-.0935,1.0207;-.5194,-1.1111,-1.86;-3.2541,.0889,.9685;1.211,-2.2534,.3905;.981,-1.8381,-.4611;-1.9595,2.5742,-.7909;-2.1911,1.7412,-.3291;-2.0949,-1.726,-1.4753;-1.8164,-2.5047,-.9756;1.5037,1.4193,1.2987;1.2281,1.6352,.3686;1.6482,2.2645,1.737;.6916,1.8688,-1.1889;-.2292,2.1765,-1.0552;.6069,.946,-1.4986;-.3825,-.5416,1.9142;.2158,.2238,1.8272;.0816,-1.2453,1.4138; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.3472025622 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 3.147e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:3.3266,-.63,1.3573;3.3359,-.9231,2.2735;2.75,.1627,1.3556;-2.2922,2.4636,-1.6884;2.0024,-1.7599,.6872;-2.3254,-1.0643,-.7845;.4194,-.8135,-1.9242;.7198,-1.0783,-2.8005;-2.4584,.1714,.4318;-1.7007,-.0935,1.0207;-.5194,-1.1111,-1.86;-3.2541,.0889,.9685;1.211,-2.2534,.3905;.981,-1.8381,-.4611;-1.9595,2.5742,-.7909;-2.1911,1.7412,-.3291;-2.0949,-1.726,-1.4753;-1.8164,-2.5047,-.9756;1.5037,1.4193,1.2987;1.2281,1.6352,.3686;1.6482,2.2645,1.737;.6916,1.8688,-1.1889;-.2292,2.1765,-1.0552;.6069,.946,-1.4986;-.3825,-.5416,1.9142;.2158,.2238,1.8272;.0816,-1.2453,1.4138; 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 1949 GEPOL Volume 1042.3677 GEPOL Surface-area 828.7552 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59206751 604.34720256 -1290.93927007 -2150.88621498 859.94694491 -0.07227815 -1368.84313508 682.25106757 2.00636276 44.999947787883 44.999947787883 89.999895575766 -45.097951287101 -4.022805557117 -49.120756844218 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 -530.3725 -530.3145 -530.2286 -530.1240 -530.0385 -529.9835 -529.8912 -529.8103 -529.7661 -30.5819 -30.3244 -30.2951 -30.0804 -29.9229 -29.8748 -29.6631 -29.4781 -29.4048 -16.2191 -16.1127 -16.1022 -15.8915 -15.8681 -15.8070 -15.7354 -15.6181 -15.5059 -13.3371 -13.0558 -12.9855 -12.3956 -12.2730 -12.2169 -11.8776 -11.7273 -11.3585 -10.1943 -10.1753 -10.1464 -10.0003 -9.9258 -9.8992 -9.8658 -9.7776 -9.6918 2.7765 3.9638 4.2599 4.6719 5.0672 5.3189 6.1141 6.6914 7.1011 7.9868 8.3429 8.4144 8.9808 9.2523 9.4458 9.5555 10.0382 10.0859 22.3350 22.5371 22.8417 22.9737 23.3375 23.6682 23.9908 24.4110 24.9882 25.1154 25.2970 25.7682 25.9386 26.1519 26.4983 26.9099 26.9756 27.2371 27.4957 27.9560 28.1557 28.7639 28.9113 29.5740 30.2995 30.4595 30.8784 31.0527 31.4094 31.8465 31.9402 32.3950 32.5155 32.8524 33.2149 33.5943 33.7083 33.8532 34.4710 35.4704 36.0392 36.8849 39.1110 39.6466 40.3028 47.0950 47.5316 47.6215 48.0617 48.2395 48.2792 48.3303 48.4031 48.4259 48.4485 48.5205 48.6243 48.7056 48.7622 48.8031 48.8305 48.9107 48.9316 48.9862 49.1446 49.2593 49.3990 49.4970 49.5544 50.3707 50.8254 51.0562 52.0742 52.5211 53.2933 53.6732 53.9560 54.2662 54.9036 55.7003 55.9931 67.8998 68.4451 68.6300 68.9112 69.2846 69.6722 69.8206 70.4249 70.9889 74.0265 74.1781 74.3454 74.4772 74.6891 74.8752 75.3872 76.0848 76.2091 687.9415 688.6791 689.0397 693.1236 693.9078 694.9776 695.4884 696.3871 696.6170 -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 -0.915843 0.456199 0.460462 0.457830 0.442082 0.465536 -0.895199 0.468650 -0.900665 0.475330 0.467000 0.470963 -0.943347 0.446560 -0.913756 0.463451 -0.912020 0.458418 -0.904878 0.470173 0.467546 -0.948517 0.450247 0.455006 -0.942394 0.454884 0.446286 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 8.9158 0.5438 0.5395 0.5422 0.5579 0.5345 8.8952 0.5314 8.9007 0.5247 0.5330 0.5290 8.9433 0.5534 8.9138 0.5365 8.9120 0.5416 8.9049 0.5298 0.5325 8.9485 0.5498 0.5450 8.9424 0.5451 0.5537 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 -0.9158 0.4562 0.4605 0.4578 0.4421 0.4655 -0.8952 0.4686 -0.9007 0.4753 0.4670 0.4710 -0.9433 0.4466 -0.9138 0.4635 -0.9120 0.4584 -0.9049 0.4702 0.4675 -0.9485 0.4502 0.4550 -0.9424 0.4549 0.4463 1.6191 0.7759 0.8119 0.7747 0.8311 0.8068 1.6888 0.7652 1.6941 0.8005 0.8063 0.7629 1.5900 0.8235 1.6271 0.8086 1.6342 0.7753 1.6789 0.8061 0.7666 1.5956 0.8254 0.8157 1.6034 0.8158 0.8297 1.6191 0.7759 0.8119 0.7747 0.8311 0.8068 1.6888 0.7652 1.6941 0.8005 0.8063 0.7629 1.5900 0.8235 1.6271 0.8086 1.6342 0.7753 1.6789 0.8061 0.7666 1.5956 0.8254 0.8157 1.6034 0.8158 0.8297 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7777 0.6749 0.1388 0.1342 0.7755 0.6927 0.1455 0.6612 0.7638 0.6374 0.1216 0.1279 0.6091 0.7609 0.1349 0.1865 0.1669 0.7003 0.1527 0.6716 0.1517 0.7736 0.6153 0.7641 0.1250 0.1880 0.6736 0.6870 0.6892 0.6782 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010470076 -686.523221388568 -1.05944 -0.28221 -1.34165 -0.04490 0.11765 0.07275 0.14364 -0.08455 0.05909 1.34492 3.41852 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:3.3163,-.6377,1.3497;3.3425,-.914,2.271;2.7473,.1596,1.3498;-2.3016,2.4627,-1.6768;2.0029,-1.7756,.7001;-2.3241,-1.0664,-.7859;.422,-.8127,-1.9232;.7245,-1.0838,-2.7957;-2.4587,.1658,.4318;-1.6984,-.0884,1.0225;-.5146,-1.1148,-1.8592;-3.2521,.0884,.9716;1.2058,-2.2484,.3896;1.0003,-1.8251,-.4635;-1.9508,2.5696,-.7871;-2.1912,1.74,-.3244;-2.0896,-1.7199,-1.4817;-1.8398,-2.5095,-.9886;1.5031,1.422,1.3019;1.2228,1.6373,.373;1.6475,2.2659,1.7409;.6945,1.8635,-1.1872;-.2274,2.1734,-1.0667;.6053,.9452,-1.5085;-.3844,-.5365,1.9154;.2148,.2295,1.8316;.0813,-1.2367,1.4118; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 604.8777653449 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 3.142e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:3.3163,-.6377,1.3497;3.3425,-.914,2.271;2.7473,.1596,1.3498;-2.3016,2.4627,-1.6768;2.0029,-1.7756,.7001;-2.3241,-1.0664,-.7859;.422,-.8127,-1.9232;.7245,-1.0838,-2.7957;-2.4587,.1658,.4318;-1.6984,-.0884,1.0225;-.5146,-1.1148,-1.8592;-3.2521,.0884,.9716;1.2058,-2.2484,.3896;1.0003,-1.8251,-.4635;-1.9508,2.5696,-.7871;-2.1912,1.74,-.3244;-2.0896,-1.7199,-1.4817;-1.8398,-2.5095,-.9886;1.5031,1.422,1.3019;1.2228,1.6373,.373;1.6475,2.2659,1.7409;.6945,1.8635,-1.1872;-.2274,2.1734,-1.0667;.6053,.9452,-1.5085;-.3844,-.5365,1.9154;.2148,.2295,1.8316;.0813,-1.2367,1.4118; 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 1949 GEPOL Volume 1041.1491 GEPOL Surface-area 827.2840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59245993 604.87776534 -1291.47022528 -2152.02227883 860.55205355 -0.07158472 -1368.86677719 682.27431725 2.00632904 44.999949821318 44.999949821318 89.999899642635 -45.100900968221 -4.023316746185 -49.124217714406 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 -530.3647 -530.3042 -530.2213 -530.1116 -530.0361 -529.9883 -529.8919 -529.7997 -529.7460 -30.5877 -30.3255 -30.3044 -30.0900 -29.9327 -29.8850 -29.6673 -29.4777 -29.4042 -16.2236 -16.1191 -16.1041 -15.8806 -15.8743 -15.8000 -15.7220 -15.6108 -15.5124 -13.3432 -13.0721 -13.0005 -12.4038 -12.2803 -12.2104 -11.8859 -11.7377 -11.3493 -10.1927 -10.1721 -10.1431 -10.0014 -9.9274 -9.9000 -9.8644 -9.7764 -9.6818 2.7981 3.9720 4.2808 4.6871 5.0725 5.3333 6.1151 6.7076 7.1189 8.0091 8.3674 8.4289 8.9977 9.2779 9.4603 9.5907 10.0563 10.1011 22.2938 22.5052 22.8241 22.9890 23.3143 23.6751 23.9745 24.4018 24.9900 25.1160 25.2821 25.7550 25.9271 26.1878 26.5158 26.9254 26.9834 27.2596 27.5147 27.9503 28.1709 28.7969 28.9527 29.6126 30.3217 30.5214 30.9067 31.0928 31.4168 31.8327 31.9414 32.4137 32.5108 32.8853 33.2194 33.5899 33.7376 33.8665 34.4957 35.4620 36.0261 36.8581 39.1010 39.6190 40.2858 47.1101 47.5497 47.6325 48.0538 48.2288 48.2709 48.3288 48.3959 48.4161 48.4450 48.5094 48.6168 48.6950 48.7560 48.8010 48.8296 48.9076 48.9295 49.0003 49.1410 49.2284 49.3693 49.4576 49.5413 50.3855 50.8519 51.0897 52.0529 52.5447 53.2949 53.6654 53.9577 54.2596 54.8926 55.6964 55.9788 67.9593 68.4670 68.6673 68.9460 69.3698 69.7311 69.8761 70.5206 71.0580 74.1263 74.2138 74.3923 74.4755 74.7515 74.8946 75.4238 76.1282 76.2799 687.9543 688.7125 689.0605 693.1383 693.9198 695.0507 695.5144 696.4186 696.6485 -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 -0.915263 0.456317 0.460279 0.457770 0.442995 0.465709 -0.895296 0.468466 -0.900976 0.475413 0.467510 0.470734 -0.944274 0.446362 -0.913176 0.463173 -0.911873 0.458488 -0.905083 0.470180 0.467452 -0.949019 0.450537 0.454997 -0.942618 0.454926 0.446271 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 8.9153 0.5437 0.5397 0.5422 0.5570 0.5343 8.8953 0.5315 8.9010 0.5246 0.5325 0.5293 8.9443 0.5536 8.9132 0.5368 8.9119 0.5415 8.9051 0.5298 0.5325 8.9490 0.5495 0.5450 8.9426 0.5451 0.5537 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 -0.9153 0.4563 0.4603 0.4578 0.4430 0.4657 -0.8953 0.4685 -0.9010 0.4754 0.4675 0.4707 -0.9443 0.4464 -0.9132 0.4632 -0.9119 0.4585 -0.9051 0.4702 0.4675 -0.9490 0.4505 0.4550 -0.9426 0.4549 0.4463 1.6204 0.7758 0.8121 0.7746 0.8304 0.8066 1.6891 0.7653 1.6935 0.8004 0.8059 0.7631 1.5894 0.8236 1.6280 0.8088 1.6345 0.7751 1.6785 0.8061 0.7667 1.5953 0.8249 0.8157 1.6033 0.8158 0.8298 1.6204 0.7758 0.8121 0.7746 0.8304 0.8066 1.6891 0.7653 1.6935 0.8004 0.8059 0.7631 1.5894 0.8236 1.6280 0.8088 1.6345 0.7751 1.6785 0.8061 0.7667 1.5953 0.8249 0.8157 1.6033 0.8158 0.8298 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7777 0.6755 0.1394 0.1339 0.7758 0.6917 0.1456 0.6611 0.7640 0.6365 0.1224 0.1283 0.6084 0.7612 0.1349 0.1873 0.1674 0.7000 0.1533 0.6720 0.1518 0.7737 0.6151 0.7641 0.1253 0.1882 0.6733 0.6868 0.6889 0.6777 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010471142 -686.523512435334 -1.06248 -0.27844 -1.34091 -0.03623 0.11668 0.08045 0.15360 -0.08383 0.06978 1.34514 3.41906 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:3.3103,-.644,1.3449;3.3494,-.906,2.2703;2.7426,.1536,1.3448;-2.313,2.4583,-1.6644;2.0029,-1.771,.7008;-2.3224,-1.0637,-.7937;.427,-.814,-1.9197;.7309,-1.0917,-2.7892;-2.4584,.1599,.4337;-1.6975,-.0952,1.0241;-.5093,-1.1172,-1.8556;-3.2507,.0872,.9754;1.2061,-2.2438,.3936;.9985,-1.822,-.4591;-1.9427,2.5652,-.7828;-2.1848,1.738,-.3168;-2.0872,-1.7114,-1.4941;-1.8646,-2.5125,-1.0078;1.5011,1.4256,1.3031;1.2254,1.6367,.3715;1.6451,2.2697,1.7408;.6971,1.86,-1.1889;-.2262,2.1657,-1.0669;.6068,.9426,-1.5129;-.3847,-.5291,1.9172;.2134,.2383,1.8341;.0828,-1.2259,1.4098; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.2588751764 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 3.132e-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:3.3103,-.644,1.3449;3.3494,-.906,2.2703;2.7426,.1536,1.3448;-2.313,2.4583,-1.6644;2.0029,-1.771,.7008;-2.3224,-1.0637,-.7937;.427,-.814,-1.9197;.7309,-1.0917,-2.7892;-2.4584,.1599,.4337;-1.6975,-.0952,1.0241;-.5093,-1.1172,-1.8556;-3.2507,.0872,.9754;1.2061,-2.2438,.3936;.9985,-1.822,-.4591;-1.9427,2.5652,-.7828;-2.1848,1.738,-.3168;-2.0872,-1.7114,-1.4941;-1.8646,-2.5125,-1.0078;1.5011,1.4256,1.3031;1.2254,1.6367,.3715;1.6451,2.2697,1.7408;.6971,1.86,-1.1889;-.2262,2.1657,-1.0669;.6068,.9426,-1.5129;-.3847,-.5291,1.9172;.2134,.2383,1.8341;.0828,-1.2259,1.4098; 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 1947 GEPOL Volume 1040.4212 GEPOL Surface-area 826.3940 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59267378 605.25887518 -1291.85154896 -2152.81103395 860.95948500 -0.07152879 -1368.87994931 682.28727553 2.00631024 44.999960984311 44.999960984311 89.999921968621 -45.102485564281 -4.023668646883 -49.126154211164 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 -530.3552 -530.3030 -530.2184 -530.1192 -530.0442 -530.0027 -529.8939 -529.7946 -529.7292 -30.5895 -30.3251 -30.3083 -30.0990 -29.9404 -29.8965 -29.6678 -29.4751 -29.4027 -16.2265 -16.1268 -16.1042 -15.8818 -15.8630 -15.7926 -15.7081 -15.6050 -15.5173 -13.3475 -13.0888 -13.0129 -12.4102 -12.2887 -12.2102 -11.8871 -11.7462 -11.3488 -10.1892 -10.1691 -10.1429 -10.0059 -9.9339 -9.9047 -9.8631 -9.7713 -9.6770 2.8076 3.9728 4.2904 4.6992 5.0752 5.3357 6.1140 6.7171 7.1437 8.0144 8.3744 8.4404 9.0140 9.3199 9.4660 9.6177 10.0808 10.1092 22.2864 22.4896 22.8052 22.9963 23.2854 23.6740 23.9667 24.3973 24.9849 25.1056 25.2791 25.7389 25.9109 26.2233 26.5258 26.9341 26.9882 27.2722 27.5296 27.9482 28.1932 28.8200 28.9791 29.6416 30.3457 30.5483 30.9126 31.1753 31.4398 31.8217 31.9512 32.4085 32.4976 32.9164 33.2285 33.5822 33.7662 33.8774 34.5152 35.4648 36.0222 36.8570 39.1006 39.6265 40.3076 47.1155 47.5538 47.6405 48.0505 48.2221 48.2694 48.3265 48.3888 48.4111 48.4431 48.5022 48.6115 48.6920 48.7475 48.8001 48.8324 48.9054 48.9333 49.0093 49.1382 49.2109 49.3488 49.4294 49.5481 50.4014 50.8488 51.1322 52.0682 52.6031 53.2829 53.6583 53.9558 54.2594 54.8806 55.6852 55.9808 67.9802 68.4442 68.6692 69.0050 69.4148 69.8016 69.9051 70.6216 71.1340 74.1074 74.2093 74.4591 74.5859 74.7882 74.9198 75.4514 76.1186 76.3322 687.9735 688.7322 689.0792 693.1599 693.9456 695.1109 695.5393 696.4549 696.6873 -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 -0.914392 0.456603 0.460304 0.457787 0.443590 0.465915 -0.895721 0.468410 -0.901477 0.475513 0.468053 0.470460 -0.945484 0.446233 -0.912681 0.463025 -0.911793 0.458826 -0.905217 0.470093 0.467507 -0.949616 0.450698 0.454961 -0.942744 0.455043 0.446104 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 8.9144 0.5434 0.5397 0.5422 0.5564 0.5341 8.8957 0.5316 8.9015 0.5245 0.5319 0.5295 8.9455 0.5538 8.9127 0.5370 8.9118 0.5412 8.9052 0.5299 0.5325 8.9496 0.5493 0.5450 8.9427 0.5450 0.5539 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 -0.9144 0.4566 0.4603 0.4578 0.4436 0.4659 -0.8957 0.4684 -0.9015 0.4755 0.4681 0.4705 -0.9455 0.4462 -0.9127 0.4630 -0.9118 0.4588 -0.9052 0.4701 0.4675 -0.9496 0.4507 0.4550 -0.9427 0.4550 0.4461 1.6222 0.7755 0.8120 0.7745 0.8302 0.8064 1.6890 0.7653 1.6927 0.8002 0.8054 0.7634 1.5883 0.8239 1.6289 0.8089 1.6348 0.7747 1.6783 0.8063 0.7667 1.5948 0.8247 0.8157 1.6034 0.8158 0.8300 1.6222 0.7755 0.8120 0.7745 0.8302 0.8064 1.6890 0.7653 1.6927 0.8002 0.8054 0.7634 1.5883 0.8239 1.6289 0.8089 1.6348 0.7747 1.6783 0.8063 0.7667 1.5948 0.8247 0.8157 1.6034 0.8158 0.8300 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7775 0.6759 0.1409 0.1333 0.7759 0.6901 0.1455 0.6610 0.7641 0.6353 0.1230 0.1287 0.6073 0.7614 0.1351 0.1882 0.1681 0.6997 0.1541 0.6721 0.1524 0.7737 0.6149 0.7640 0.1260 0.1884 0.6727 0.6866 0.6883 0.6771 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010478967 -686.523594206939 -1.08888 -0.27288 -1.36176 -0.04315 0.11620 0.07305 0.15945 -0.08217 0.07728 1.36591 3.47187 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:3.3051,-.6487,1.3379;3.3584,-.8989,2.266;2.7399,.1505,1.3399;-2.3235,2.4546,-1.6489;2.0006,-1.7688,.7101;-2.3221,-1.0594,-.8042;.4314,-.8173,-1.9161;.7396,-1.1033,-2.7814;-2.4582,.1512,.4369;-1.6942,-.0959,1.0281;-.5061,-1.1199,-1.8542;-3.2486,.0824,.9817;1.2019,-2.2382,.3995;.9991,-1.8156,-.4542;-1.9344,2.5581,-.7746;-2.1774,1.7317,-.3075;-2.088,-1.699,-1.5126;-1.8911,-2.5141,-1.0378;1.4992,1.4305,1.3019;1.2221,1.6392,.3701;1.6424,2.2746,1.7398;.7005,1.8559,-1.1928;-.2252,2.1565,-1.0708;.613,.9368,-1.5138;-.3846,-.5201,1.9197;.2133,.2479,1.8348;.0849,-1.2174,1.4144; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.6315638415 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 3.114e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:3.3051,-.6487,1.3379;3.3584,-.8989,2.266;2.7399,.1505,1.3399;-2.3235,2.4546,-1.6489;2.0006,-1.7688,.7101;-2.3221,-1.0594,-.8042;.4314,-.8173,-1.9161;.7396,-1.1033,-2.7814;-2.4582,.1512,.4369;-1.6942,-.0959,1.0281;-.5061,-1.1199,-1.8542;-3.2486,.0824,.9817;1.2019,-2.2382,.3995;.9991,-1.8156,-.4542;-1.9344,2.5581,-.7746;-2.1774,1.7317,-.3075;-2.088,-1.699,-1.5126;-1.8911,-2.5141,-1.0378;1.4992,1.4305,1.3019;1.2221,1.6392,.3701;1.6424,2.2746,1.7398;.7005,1.8559,-1.1928;-.2252,2.1565,-1.0708;.613,.9368,-1.5138;-.3846,-.5201,1.9197;.2133,.2479,1.8348;.0849,-1.2174,1.4144; 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 1938 GEPOL Volume 1039.8459 GEPOL Surface-area 825.3949 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59288962 605.63156384 -1292.22445346 -2153.59937409 861.37492063 -0.07141221 -1368.88085118 682.28796155 2.00630955 44.999967943112 44.999967943112 89.999935886224 -45.102486095944 -4.023955945982 -49.126442041925 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 -530.3454 -530.3035 -530.2163 -530.1305 -530.0519 -530.0182 -529.8918 -529.7912 -529.7203 -30.5868 -30.3230 -30.3062 -30.1024 -29.9425 -29.9036 -29.6613 -29.4671 -29.3920 -16.2257 -16.1309 -16.0991 -15.8840 -15.8481 -15.7907 -15.6976 -15.6008 -15.5130 -13.3508 -13.1014 -13.0217 -12.4142 -12.2925 -12.2054 -11.8855 -11.7497 -11.3459 -10.1851 -10.1649 -10.1403 -10.0088 -9.9373 -9.9064 -9.8615 -9.7676 -9.6687 2.8156 3.9707 4.2959 4.7080 5.0742 5.3301 6.1110 6.7214 7.1651 8.0143 8.3771 8.4537 9.0273 9.3498 9.4719 9.6416 10.1064 10.1177 22.2717 22.4711 22.7849 23.0164 23.2607 23.6805 23.9601 24.3856 24.9740 25.0946 25.2694 25.7233 25.8915 26.2489 26.5269 26.9329 26.9943 27.2747 27.5395 27.9413 28.1947 28.8333 28.9940 29.6732 30.3688 30.5830 30.9147 31.2272 31.4617 31.8048 31.9526 32.4142 32.4723 32.9461 33.2338 33.5734 33.7802 33.8934 34.5304 35.4695 36.0198 36.8494 39.0879 39.6372 40.3438 47.1269 47.5629 47.6517 48.0482 48.2194 48.2719 48.3302 48.3803 48.4150 48.4457 48.5023 48.6091 48.6907 48.7426 48.7999 48.8338 48.9045 48.9373 49.0209 49.1448 49.1979 49.3354 49.4093 49.5558 50.4112 50.8473 51.1504 52.0667 52.6453 53.2669 53.6616 53.9521 54.2481 54.8581 55.6796 55.9747 67.9860 68.4215 68.6683 69.0518 69.4479 69.8499 69.9345 70.6989 71.1901 74.0656 74.1956 74.4900 74.6273 74.8465 74.9685 75.4732 76.1264 76.4105 687.9891 688.7437 689.0975 693.1777 693.9734 695.1722 695.5624 696.4949 696.7247 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 -0.913464 0.456971 0.460309 0.457806 0.444148 0.466202 -0.896104 0.468402 -0.901994 0.475706 0.468529 0.470202 -0.946874 0.446202 -0.912414 0.462913 -0.911727 0.459189 -0.905380 0.469974 0.467537 -0.950184 0.450850 0.455039 -0.943113 0.455171 0.446104 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 8.9135 0.5430 0.5397 0.5422 0.5559 0.5338 8.8961 0.5316 8.9020 0.5243 0.5315 0.5298 8.9469 0.5538 8.9124 0.5371 8.9117 0.5408 8.9054 0.5300 0.5325 8.9502 0.5491 0.5450 8.9431 0.5448 0.5539 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 -0.9135 0.4570 0.4603 0.4578 0.4441 0.4662 -0.8961 0.4684 -0.9020 0.4757 0.4685 0.4702 -0.9469 0.4462 -0.9124 0.4629 -0.9117 0.4592 -0.9054 0.4700 0.4675 -0.9502 0.4509 0.4550 -0.9431 0.4552 0.4461 1.6241 0.7752 0.8118 0.7745 0.8298 0.8060 1.6890 0.7653 1.6919 0.7998 0.8050 0.7636 1.5870 0.8240 1.6294 0.8090 1.6352 0.7743 1.6780 0.8065 0.7667 1.5944 0.8245 0.8157 1.6032 0.8157 0.8302 1.6241 0.7752 0.8118 0.7745 0.8298 0.8060 1.6890 0.7653 1.6919 0.7998 0.8050 0.7636 1.5870 0.8240 1.6294 0.8090 1.6352 0.7743 1.6780 0.8065 0.7667 1.5944 0.8245 0.8157 1.6032 0.8157 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7773 0.6764 0.1424 0.1326 0.7761 0.6882 0.1453 0.6607 0.7640 0.6338 0.1239 0.1290 0.6059 0.7616 0.1356 0.1894 0.1690 0.6990 0.1552 0.6719 0.1529 0.7735 0.6145 0.7639 0.1268 0.1890 0.6719 0.6863 0.6875 0.6762 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010485564 -686.523645228306 -1.09931 -0.26646 -1.36577 -0.05322 0.11397 0.06074 0.17674 -0.08134 0.09540 1.37045 3.48340 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:3.3035,-.6488,1.3335;3.3646,-.8953,2.2614;2.74,.1516,1.3373;-2.3277,2.4518,-1.6357;1.999,-1.7633,.7157;-2.3237,-1.0536,-.8137;.4344,-.8234,-1.9115;.749,-1.1145,-2.7732;-2.4568,.1438,.441;-1.6917,-.1019,1.0324;-.5059,-1.1209,-1.8566;-3.2469,.0764,.9866;1.198,-2.2333,.4089;.9934,-1.8143,-.4466;-1.9293,2.5505,-.7652;-2.172,1.7235,-.2988;-2.092,-1.6848,-1.5308;-1.909,-2.5102,-1.0691;1.4973,1.4345,1.2996;1.2237,1.6403,.3661;1.6396,2.2798,1.7361;.702,1.8518,-1.1967;-.2246,2.1503,-1.0731;.6169,.9309,-1.5139;-.3833,-.5122,1.9237;.2135,.2563,1.8336;.086,-1.2116,1.4206; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 605.9213098045 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 3.096e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.023 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:3.3035,-.6488,1.3335;3.3646,-.8953,2.2614;2.74,.1516,1.3373;-2.3277,2.4518,-1.6357;1.999,-1.7633,.7157;-2.3237,-1.0536,-.8137;.4344,-.8234,-1.9115;.749,-1.1145,-2.7732;-2.4568,.1438,.441;-1.6917,-.1019,1.0324;-.5059,-1.1209,-1.8566;-3.2469,.0764,.9866;1.198,-2.2333,.4089;.9934,-1.8143,-.4466;-1.9293,2.5505,-.7652;-2.172,1.7235,-.2988;-2.092,-1.6848,-1.5308;-1.909,-2.5102,-1.0691;1.4973,1.4345,1.2996;1.2237,1.6403,.3661;1.6396,2.2798,1.7361;.702,1.8518,-1.1967;-.2246,2.1503,-1.0731;.6169,.9309,-1.5139;-.3833,-.5122,1.9237;.2135,.2563,1.8336;.086,-1.2116,1.4206; 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 1937 GEPOL Volume 1039.4758 GEPOL Surface-area 824.6398 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59306235 605.92130980 -1292.51437216 -2154.20196053 861.68758837 -0.07135421 -1368.87975527 682.28669291 2.00631167 44.999973129913 44.999973129913 89.999946259826 -45.102478226981 -4.024203487237 -49.126681714218 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 -530.3378 -530.3035 -530.2162 -530.1342 -530.0504 -530.0254 -529.8869 -529.7877 -529.7149 -30.5851 -30.3232 -30.3028 -30.1028 -29.9449 -29.9071 -29.6554 -29.4598 -29.3814 -16.2244 -16.1339 -16.0948 -15.8911 -15.8462 -15.7957 -15.6952 -15.6014 -15.5093 -13.3526 -13.1050 -13.0255 -12.4140 -12.2919 -12.2012 -11.8825 -11.7476 -11.3421 -10.1817 -10.1617 -10.1393 -10.0095 -9.9394 -9.9052 -9.8589 -9.7632 -9.6614 2.8212 3.9708 4.3004 4.7169 5.0768 5.3298 6.1141 6.7245 7.1824 8.0146 8.3750 8.4697 9.0404 9.3685 9.4778 9.6524 10.1218 10.1327 22.2720 22.4625 22.7710 23.0340 23.2525 23.6897 23.9551 24.3785 24.9610 25.0869 25.2609 25.7141 25.8842 26.2552 26.5239 26.9262 26.9968 27.2705 27.5403 27.9368 28.1932 28.8284 28.9913 29.6901 30.3879 30.5992 30.9101 31.2536 31.4856 31.7981 31.9571 32.4218 32.4599 32.9717 33.2334 33.5717 33.7912 33.9174 34.5427 35.4808 36.0243 36.8504 39.0775 39.6447 40.3804 47.1397 47.5690 47.6641 48.0504 48.2220 48.2773 48.3334 48.3790 48.4205 48.4471 48.5054 48.6085 48.6945 48.7403 48.7995 48.8327 48.9016 48.9411 49.0274 49.1447 49.1921 49.3307 49.4030 49.5572 50.4139 50.8523 51.1551 52.0623 52.6639 53.2539 53.6622 53.9450 54.2393 54.8412 55.6681 55.9680 68.0003 68.4110 68.6917 69.0964 69.4743 69.8778 69.9449 70.7605 71.2021 74.0371 74.2015 74.5004 74.6721 74.8901 75.0080 75.4927 76.1249 76.4859 688.0061 688.7513 689.1147 693.1883 694.0020 695.2092 695.5872 696.5107 696.7593 -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 -0.912878 0.457269 0.460337 0.457773 0.444357 0.466403 -0.896374 0.468386 -0.902411 0.475912 0.468823 0.470058 -0.947682 0.446284 -0.912526 0.462929 -0.911601 0.459445 -0.905399 0.469950 0.467573 -0.950466 0.450939 0.455049 -0.943659 0.455232 0.446277 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 8.9129 0.5427 0.5397 0.5422 0.5556 0.5336 8.8964 0.5316 8.9024 0.5241 0.5312 0.5299 8.9477 0.5537 8.9125 0.5371 8.9116 0.5406 8.9054 0.5300 0.5324 8.9505 0.5491 0.5450 8.9437 0.5448 0.5537 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 -0.9129 0.4573 0.4603 0.4578 0.4444 0.4664 -0.8964 0.4684 -0.9024 0.4759 0.4688 0.4701 -0.9477 0.4463 -0.9125 0.4629 -0.9116 0.4594 -0.9054 0.4700 0.4676 -0.9505 0.4509 0.4550 -0.9437 0.4552 0.4463 1.6252 0.7749 0.8117 0.7745 0.8297 0.8058 1.6890 0.7653 1.6914 0.7996 0.8047 0.7638 1.5865 0.8241 1.6294 0.8091 1.6357 0.7740 1.6780 0.8065 0.7667 1.5942 0.8244 0.8157 1.6028 0.8158 0.8301 1.6252 0.7749 0.8117 0.7745 0.8297 0.8058 1.6890 0.7653 1.6914 0.7996 0.8047 0.7638 1.5865 0.8241 1.6294 0.8091 1.6357 0.7740 1.6780 0.8065 0.7667 1.5942 0.8244 0.8157 1.6028 0.8158 0.8301 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7770 0.6767 0.1434 0.1321 0.7761 0.6871 0.1452 0.6605 0.7640 0.6326 0.1246 0.1292 0.6045 0.7617 0.1363 0.1906 0.1699 0.6982 0.1562 0.6713 0.1533 0.7734 0.6142 0.7639 0.1276 0.1893 0.6714 0.6861 0.6868 0.6751 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010491068 -686.523687031358 -1.10180 -0.26159 -1.36339 -0.06747 0.11051 0.04304 0.17011 -0.08103 0.08907 1.36697 3.47457 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:3.3003,-.6449,1.3203;3.3877,-.8818,2.2487;2.7431,.1596,1.3291;-2.3381,2.4441,-1.5983;1.9902,-1.7482,.7333;-2.3286,-1.0327,-.8425;.444,-.8447,-1.8969;.7798,-1.1481,-2.7469;-2.4517,.1208,.4527;-1.6818,-.1116,1.0465;-.5058,-1.1225,-1.8675;-3.2411,.0535,.9994;1.1844,-2.223,.4401;.9711,-1.815,-.42;-1.9166,2.5251,-.737;-2.1588,1.6957,-.2728;-2.105,-1.636,-1.5875;-1.9636,-2.4941,-1.1679;1.4949,1.4457,1.2902;1.2232,1.6452,.3546;1.6327,2.2944,1.7222;.7053,1.8389,-1.2102;-.2221,2.1323,-1.0755;.626,.9133,-1.5163;-.3784,-.4914,1.9366;.2163,.2779,1.8327;.0907,-1.1989,1.4431; 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 606.6781544576 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 3.050e-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 0.009 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:3.3003,-.6449,1.3203;3.3877,-.8818,2.2487;2.7431,.1596,1.3291;-2.3381,2.4441,-1.5983;1.9902,-1.7482,.7333;-2.3286,-1.0327,-.8425;.444,-.8447,-1.8969;.7798,-1.1481,-2.7469;-2.4517,.1208,.4527;-1.6818,-.1116,1.0465;-.5058,-1.1225,-1.8675;-3.2411,.0535,.9994;1.1844,-2.223,.4401;.9711,-1.815,-.42;-1.9166,2.5251,-.737;-2.1588,1.6957,-.2728;-2.105,-1.636,-1.5875;-1.9636,-2.4941,-1.1679;1.4949,1.4457,1.2902;1.2232,1.6452,.3546;1.6327,2.2944,1.7222;.7053,1.8389,-1.2102;-.2221,2.1323,-1.0755;.626,.9133,-1.5163;-.3784,-.4914,1.9366;.2163,.2779,1.8327;.0907,-1.1989,1.4431; 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 1931 GEPOL Volume 1038.8896 GEPOL Surface-area 822.8675 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59346619 606.67815446 -1293.27162065 -2155.78329270 862.51167205 -0.07123831 -1368.85565285 682.26218666 2.00634841 44.999987416216 44.999987416216 89.999974832433 -45.100323336118 -4.024743592754 -49.125066928872 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 -530.3198 -530.2881 -530.2164 -530.1263 -530.0491 -530.0401 -529.8717 -529.7723 -529.6885 -30.5741 -30.3188 -30.2870 -30.0938 -29.9443 -29.8951 -29.6306 -29.4413 -29.3507 -16.2168 -16.1343 -16.0819 -15.8932 -15.8433 -15.8083 -15.6964 -15.6011 -15.4994 -13.3524 -13.1045 -13.0311 -12.4052 -12.2802 -12.1888 -11.8697 -11.7313 -11.3277 -10.1707 -10.1496 -10.1332 -9.9987 -9.9419 -9.8960 -9.8491 -9.7540 -9.6411 2.8350 3.9665 4.3102 4.7384 5.0779 5.3118 6.1166 6.7303 7.2254 8.0093 8.3741 8.5205 9.0782 9.4106 9.5007 9.6788 10.1400 10.1932 22.2648 22.4429 22.7445 23.0798 23.2445 23.7130 23.9512 24.3561 24.9288 25.0611 25.2456 25.6898 25.8745 26.2562 26.4989 26.8979 26.9932 27.2387 27.5394 27.9244 28.1864 28.7955 28.9738 29.7293 30.4277 30.6424 30.9000 31.2921 31.5244 31.7839 31.9739 32.4227 32.4622 33.0261 33.2340 33.5623 33.8161 33.9932 34.5713 35.5113 36.0383 36.8668 39.0467 39.6476 40.4869 47.1746 47.5923 47.7081 48.0619 48.2394 48.3001 48.3473 48.3837 48.4404 48.4537 48.5161 48.6113 48.7077 48.7372 48.8041 48.8343 48.8992 48.9483 49.0464 49.1550 49.1860 49.3280 49.3943 49.5660 50.4278 50.8609 51.1684 52.0532 52.7090 53.2168 53.6579 53.9282 54.2134 54.7920 55.6413 55.9575 68.0131 68.3609 68.7254 69.1874 69.5515 69.9337 69.9842 70.9149 71.2208 73.9555 74.1592 74.5662 74.7760 75.0091 75.1131 75.5521 76.1304 76.6839 688.0520 688.7794 689.1604 693.2099 694.0999 695.2965 695.6726 696.5533 696.8525 -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 -0.912022 0.458028 0.460613 0.457675 0.444595 0.466868 -0.896863 0.468189 -0.903369 0.476537 0.469392 0.469814 -0.948881 0.446489 -0.913430 0.463194 -0.910862 0.459860 -0.905335 0.469745 0.467577 -0.950926 0.451255 0.454833 -0.945169 0.455297 0.446897 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 8.9120 0.5420 0.5394 0.5423 0.5554 0.5331 8.8969 0.5318 8.9034 0.5235 0.5306 0.5302 8.9489 0.5535 8.9134 0.5368 8.9109 0.5401 8.9053 0.5303 0.5324 8.9509 0.5487 0.5452 8.9452 0.5447 0.5531 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 -0.9120 0.4580 0.4606 0.4577 0.4446 0.4669 -0.8969 0.4682 -0.9034 0.4765 0.4694 0.4698 -0.9489 0.4465 -0.9134 0.4632 -0.9109 0.4599 -0.9053 0.4697 0.4676 -0.9509 0.4513 0.4548 -0.9452 0.4553 0.4469 1.6270 0.7743 0.8112 0.7746 0.8294 0.8051 1.6891 0.7655 1.6903 0.7987 0.8040 0.7640 1.5864 0.8243 1.6283 0.8091 1.6371 0.7735 1.6780 0.8067 0.7667 1.5938 0.8241 0.8161 1.6016 0.8161 0.8299 1.6270 0.7743 0.8112 0.7746 0.8294 0.8051 1.6891 0.7655 1.6903 0.7987 0.8040 0.7640 1.5864 0.8243 1.6283 0.8091 1.6371 0.7735 1.6780 0.8067 0.7667 1.5938 0.8241 0.8161 1.6016 0.8161 0.8299 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7763 0.6771 0.1453 0.1311 0.7761 0.6848 0.1449 0.6598 0.7640 0.6295 0.1267 0.1297 0.6008 0.7618 0.1386 0.1938 0.1724 0.6962 0.1596 0.6688 0.1542 0.7731 0.6135 0.7639 0.1293 0.1904 0.6700 0.6858 0.6852 0.6715 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010504301 -686.523739769989 -1.11006 -0.25204 -1.36210 -0.09822 0.09778 -0.00045 0.15447 -0.08176 0.07271 1.36404 3.46712 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:3.3034,-.6405,1.3207;3.3878,-.8829,2.2474;2.7449,.163,1.3302;-2.3348,2.4453,-1.5985;1.9895,-1.75,.7346;-2.3306,-1.0281,-.8478;.4419,-.8468,-1.8954;.7799,-1.1487,-2.7447;-2.4503,.12,.4522;-1.6817,-.1148,1.0461;-.5082,-1.1223,-1.8699;-3.2408,.0501,.9971;1.1831,-2.2241,.4433;.9695,-1.817,-.4172;-1.9191,2.5239,-.7349;-2.1614,1.6932,-.2729;-2.1095,-1.6339,-1.59;-1.9576,-2.4845,-1.1685;1.4965,1.4454,1.2892;1.2258,1.6435,.353;1.6335,2.2953,1.719;.7035,1.8386,-1.2104;-.2234,2.1319,-1.0749;.6251,.9132,-1.5164;-.3777,-.4921,1.9387;.2168,.2769,1.8334;.0916,-1.201,1.4471; 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 606.6373909185 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 3.052e-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:3.3034,-.6405,1.3207;3.3878,-.8829,2.2474;2.7449,.163,1.3302;-2.3348,2.4453,-1.5985;1.9895,-1.75,.7346;-2.3306,-1.0281,-.8478;.4419,-.8468,-1.8954;.7799,-1.1487,-2.7447;-2.4503,.12,.4522;-1.6817,-.1148,1.0461;-.5082,-1.1223,-1.8699;-3.2408,.0501,.9971;1.1831,-2.2241,.4433;.9695,-1.817,-.4172;-1.9191,2.5239,-.7349;-2.1614,1.6932,-.2729;-2.1095,-1.6339,-1.59;-1.9576,-2.4845,-1.1685;1.4965,1.4454,1.2892;1.2258,1.6435,.353;1.6335,2.2953,1.719;.7035,1.8386,-1.2104;-.2234,2.1319,-1.0749;.6251,.9132,-1.5164;-.3777,-.4921,1.9387;.2168,.2769,1.8334;.0916,-1.201,1.4471; 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 1932 GEPOL Volume 1038.8204 GEPOL Surface-area 822.8086 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59343294 606.63739092 -1293.23082386 -2155.68845050 862.45762664 -0.07122039 -1368.88349449 682.29006155 2.00630725 44.999984876543 44.999984876543 89.999969753085 -45.103203579752 -4.024857120432 -49.128060700184 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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48.3868 48.4272 48.4473 48.5136 48.6090 48.7030 48.7307 48.7933 48.8274 48.8951 48.9434 49.0402 49.1476 49.1862 49.3293 49.4024 49.5547 50.4080 50.8628 51.1539 52.0372 52.6945 53.2188 53.6570 53.9271 54.2103 54.7918 55.6461 55.9553 68.0530 68.4070 68.7758 69.1870 69.5544 69.9176 69.9709 70.8815 71.1974 73.9958 74.2379 74.5865 74.7276 75.0000 75.1175 75.5604 76.1224 76.6890 688.0501 688.7781 689.1551 693.2121 694.0916 695.2676 695.6598 696.5348 696.8350 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 -0.912373 0.457819 0.460544 0.457634 0.444541 0.467217 -0.896912 0.468316 -0.903374 0.476561 0.469439 0.469960 -0.948578 0.446798 -0.913754 0.463368 -0.911787 0.460060 -0.905296 0.469807 0.467574 -0.950911 0.451273 0.454960 -0.945205 0.455210 0.447107 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 8.9124 0.5422 0.5395 0.5424 0.5555 0.5328 8.8969 0.5317 8.9034 0.5234 0.5306 0.5300 8.9486 0.5532 8.9138 0.5366 8.9118 0.5399 8.9053 0.5302 0.5324 8.9509 0.5487 0.5450 8.9452 0.5448 0.5529 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 -0.9124 0.4578 0.4605 0.4576 0.4445 0.4672 -0.8969 0.4683 -0.9034 0.4766 0.4694 0.4700 -0.9486 0.4468 -0.9138 0.4634 -0.9118 0.4601 -0.9053 0.4698 0.4676 -0.9509 0.4513 0.4550 -0.9452 0.4552 0.4471 1.6261 0.7745 0.8114 0.7746 0.8294 0.8050 1.6890 0.7654 1.6904 0.7988 0.8039 0.7639 1.5868 0.8240 1.6278 0.8090 1.6361 0.7732 1.6782 0.8066 0.7667 1.5937 0.8242 0.8159 1.6016 0.8162 0.8296 1.6261 0.7745 0.8114 0.7746 0.8294 0.8050 1.6890 0.7654 1.6904 0.7988 0.8039 0.7639 1.5868 0.8240 1.6278 0.8090 1.6361 0.7732 1.6782 0.8066 0.7667 1.5937 0.8242 0.8159 1.6016 0.8162 0.8296 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7764 0.6770 0.1446 0.1314 0.7761 0.6855 0.1449 0.6598 0.7639 0.6300 0.1265 0.1294 0.6010 0.7616 0.1387 0.1936 0.1718 0.6962 0.1596 0.6685 0.1541 0.7728 0.6136 0.7639 0.1290 0.1902 0.6701 0.6860 0.6855 0.6714 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010503347 -686.523761292399 -1.09658 -0.25351 -1.35010 -0.09800 0.09558 -0.00243 0.14187 -0.08217 0.05970 1.35142 3.43503 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:3.3048,-.6371,1.319;3.3926,-.8783,2.2458;2.7462,.1662,1.3288;-2.3377,2.4449,-1.5938;1.9889,-1.7528,.7386;-2.33,-1.0241,-.8498;.4445,-.8499,-1.892;.7844,-1.1534,-2.7394;-2.4484,.1174,.4533;-1.6808,-.1194,1.0474;-.506,-1.1221,-1.8702;-3.2398,.0456,.9965;1.1811,-2.2245,.4496;.9686,-1.8186,-.4116;-1.9191,2.5203,-.7312;-2.1625,1.6895,-.2697;-2.1116,-1.6215,-1.5996;-1.9738,-2.4811,-1.1881;1.4982,1.4467,1.2878;1.2288,1.642,.3506;1.6344,2.298,1.7147;.7023,1.8369,-1.2115;-.225,2.1287,-1.0765;.6251,.912,-1.5182;-.3767,-.4906,1.943;.217,.2785,1.8357;.0926,-1.1997,1.4513; 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 606.6765635867 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 3.050e-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:3.3048,-.6371,1.319;3.3926,-.8783,2.2458;2.7462,.1662,1.3288;-2.3377,2.4449,-1.5938;1.9889,-1.7528,.7386;-2.33,-1.0241,-.8498;.4445,-.8499,-1.892;.7844,-1.1534,-2.7394;-2.4484,.1174,.4533;-1.6808,-.1194,1.0474;-.506,-1.1221,-1.8702;-3.2398,.0456,.9965;1.1811,-2.2245,.4496;.9686,-1.8186,-.4116;-1.9191,2.5203,-.7312;-2.1625,1.6895,-.2697;-2.1116,-1.6215,-1.5996;-1.9738,-2.4811,-1.1881;1.4982,1.4467,1.2878;1.2288,1.642,.3506;1.6344,2.298,1.7147;.7023,1.8369,-1.2115;-.225,2.1287,-1.0765;.6251,.912,-1.5182;-.3767,-.4906,1.943;.217,.2785,1.8357;.0926,-1.1997,1.4513; 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 1930 GEPOL Volume 1038.8803 GEPOL Surface-area 822.7944 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59345514 606.67656359 -1293.27001872 -2155.77856180 862.50854307 -0.07119364 -1368.88041377 682.28695863 2.00631186 44.999987195312 44.999987195312 89.999974390624 -45.103203999405 -4.024906261929 -49.128110261334 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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48.3895 48.4297 48.4455 48.5115 48.6085 48.7053 48.7356 48.8004 48.8310 48.8954 48.9420 49.0414 49.1419 49.1843 49.3322 49.4038 49.5489 50.4141 50.8710 51.1577 52.0298 52.6959 53.2177 53.6559 53.9258 54.2114 54.7933 55.6418 55.9533 68.0675 68.4248 68.7923 69.1832 69.5743 69.9110 69.9705 70.8811 71.2022 74.0285 74.2325 74.5993 74.7219 75.0456 75.1468 75.5778 76.1157 76.6983 688.0547 688.7957 689.1620 693.2218 694.1043 695.2886 695.6737 696.5353 696.8330 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 -0.912718 0.457705 0.460484 0.457615 0.444496 0.467144 -0.897016 0.468216 -0.903300 0.476625 0.469393 0.470043 -0.948105 0.446888 -0.913914 0.463480 -0.911408 0.459923 -0.905295 0.469774 0.467540 -0.950871 0.451259 0.454912 -0.945178 0.455060 0.447247 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 8.9127 0.5423 0.5395 0.5424 0.5555 0.5329 8.8970 0.5318 8.9033 0.5234 0.5306 0.5300 8.9481 0.5531 8.9139 0.5365 8.9114 0.5401 8.9053 0.5302 0.5325 8.9509 0.5487 0.5451 8.9452 0.5449 0.5528 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 -0.9127 0.4577 0.4605 0.4576 0.4445 0.4671 -0.8970 0.4682 -0.9033 0.4766 0.4694 0.4700 -0.9481 0.4469 -0.9139 0.4635 -0.9114 0.4599 -0.9053 0.4698 0.4675 -0.9509 0.4513 0.4549 -0.9452 0.4551 0.4472 1.6254 0.7746 0.8115 0.7747 0.8294 0.8050 1.6888 0.7655 1.6905 0.7988 0.8041 0.7638 1.5875 0.8239 1.6277 0.8089 1.6365 0.7733 1.6782 0.8067 0.7667 1.5937 0.8242 0.8160 1.6017 0.8163 0.8294 1.6254 0.7746 0.8115 0.7747 0.8294 0.8050 1.6888 0.7655 1.6905 0.7988 0.8041 0.7638 1.5875 0.8239 1.6277 0.8089 1.6365 0.7733 1.6782 0.8067 0.7667 1.5937 0.8242 0.8160 1.6017 0.8163 0.8294 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7765 0.6769 0.1440 0.1317 0.7761 0.6862 0.1449 0.6597 0.7640 0.6298 0.1265 0.1294 0.6009 0.7615 0.1390 0.1937 0.1722 0.6961 0.1598 0.6681 0.1543 0.7730 0.6137 0.7640 0.1287 0.1901 0.6701 0.6861 0.6860 0.6710 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010500389 -686.523784380597 -1.10453 -0.25739 -1.36192 -0.11625 0.09322 -0.02303 0.12923 -0.08317 0.04606 1.36290 3.46421 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:3.3094,-.6356,1.3228;3.3885,-.8773,2.2505;2.7478,.1659,1.3281;-2.3374,2.4446,-1.6049;1.9917,-1.7575,.7338;-2.3288,-1.0264,-.8447;.4451,-.846,-1.8933;.7791,-1.1464,-2.7437;-2.4491,.1223,.4495;-1.6818,-.1115,1.0444;-.5036,-1.1191,-1.8665;-3.2405,.0487,.9925;1.1864,-2.2304,.4446;.9724,-1.8227,-.4146;-1.925,2.5263,-.7398;-2.1677,1.6967,-.2762;-2.109,-1.6282,-1.5896;-1.9718,-2.4848,-1.17;1.5023,1.4431,1.2882;1.225,1.6424,.3544;1.6404,2.2929,1.7172;.7,1.8402,-1.2087;-.2267,2.1333,-1.0739;.62,.9166,-1.518;-.3775,-.4987,1.942;.2171,.2699,1.8398;.0916,-1.2047,1.4466; 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 606.3102891467 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 3.071e-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:3.3094,-.6356,1.3228;3.3885,-.8773,2.2505;2.7478,.1659,1.3281;-2.3374,2.4446,-1.6049;1.9917,-1.7575,.7338;-2.3288,-1.0264,-.8447;.4451,-.846,-1.8933;.7791,-1.1464,-2.7437;-2.4491,.1223,.4495;-1.6818,-.1115,1.0444;-.5036,-1.1191,-1.8665;-3.2405,.0487,.9925;1.1864,-2.2304,.4446;.9724,-1.8227,-.4146;-1.925,2.5263,-.7398;-2.1677,1.6967,-.2762;-2.109,-1.6282,-1.5896;-1.9718,-2.4848,-1.17;1.5023,1.4431,1.2882;1.225,1.6424,.3544;1.6404,2.2929,1.7172;.7,1.8402,-1.2087;-.2267,2.1333,-1.0739;.62,.9166,-1.518;-.3775,-.4987,1.942;.2171,.2699,1.8398;.0916,-1.2047,1.4466; 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 1932 GEPOL Volume 1039.1801 GEPOL Surface-area 823.4685 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59330310 606.31028915 -1292.90359225 -2155.02246434 862.11887210 -0.07134640 -1368.88764380 682.29434070 2.00630074 44.999985515522 44.999985515522 89.999971031043 -45.103838291940 -4.024679557239 -49.128517849179 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 -530.3371 -530.2948 -530.2163 -530.1320 -530.0354 -530.0174 -529.8833 -529.7814 -529.7223 -30.5889 -30.3241 -30.3049 -30.0953 -29.9431 -29.9047 -29.6510 -29.4570 -29.3800 -16.2276 -16.1280 -16.0966 -15.9094 -15.8536 -15.8044 -15.7046 -15.6036 -15.5235 -13.3511 -13.1026 -13.0343 -12.4099 -12.2849 -12.2019 -11.8791 -11.7320 -11.3351 -10.1786 -10.1599 -10.1367 -10.0063 -9.9350 -9.8961 -9.8553 -9.7616 -9.6635 2.8343 3.9693 4.3154 4.7428 5.0821 5.3236 6.1030 6.7285 7.1992 8.0259 8.4030 8.5189 9.0679 9.3706 9.5174 9.6710 10.1402 10.1682 22.2791 22.4395 22.7642 23.0754 23.2593 23.7081 23.9548 24.3633 24.9333 25.0670 25.2517 25.7164 25.8945 26.2430 26.5099 26.9179 26.9923 27.2458 27.5386 27.9413 28.1882 28.7888 28.9693 29.7030 30.4002 30.6248 30.9081 31.2284 31.5028 31.7961 31.9812 32.4421 32.4586 33.0099 33.2315 33.5590 33.7951 33.9838 34.5558 35.4976 36.0314 36.8758 39.0627 39.6438 40.4796 47.1720 47.5931 47.7066 48.0479 48.2350 48.2850 48.3410 48.3858 48.4231 48.4415 48.5080 48.6064 48.6986 48.7363 48.7994 48.8310 48.8982 48.9382 49.0325 49.1442 49.1812 49.3317 49.4105 49.5492 50.4145 50.8614 51.1511 52.0394 52.6927 53.2243 53.6550 53.9370 54.2170 54.8057 55.6496 55.9676 68.0568 68.4445 68.7699 69.1423 69.5413 69.8953 69.9577 70.8269 71.2020 74.0587 74.2494 74.5936 74.6982 74.9952 75.1127 75.5432 76.1301 76.6093 688.0421 688.7945 689.1459 693.2156 694.0779 695.2565 695.6464 696.5292 696.7858 -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 -0.913322 0.457365 0.460388 0.457652 0.444221 0.467105 -0.896853 0.468259 -0.902852 0.476464 0.469287 0.470218 -0.947385 0.446958 -0.913771 0.463469 -0.911926 0.459839 -0.905346 0.469733 0.467452 -0.950647 0.451169 0.454851 -0.944402 0.454941 0.447134 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 8.9133 0.5426 0.5396 0.5423 0.5558 0.5329 8.8969 0.5317 8.9029 0.5235 0.5307 0.5298 8.9474 0.5530 8.9138 0.5365 8.9119 0.5402 8.9053 0.5303 0.5325 8.9506 0.5488 0.5451 8.9444 0.5451 0.5529 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 -0.9133 0.4574 0.4604 0.4577 0.4442 0.4671 -0.8969 0.4683 -0.9029 0.4765 0.4693 0.4702 -0.9474 0.4470 -0.9138 0.4635 -0.9119 0.4598 -0.9053 0.4697 0.4675 -0.9506 0.4512 0.4549 -0.9444 0.4549 0.4471 1.6242 0.7749 0.8117 0.7746 0.8297 0.8050 1.6888 0.7654 1.6912 0.7990 0.8043 0.7636 1.5880 0.8238 1.6278 0.8088 1.6356 0.7735 1.6780 0.8067 0.7667 1.5939 0.8243 0.8160 1.6024 0.8162 0.8295 1.6242 0.7749 0.8117 0.7746 0.8297 0.8050 1.6888 0.7654 1.6912 0.7990 0.8043 0.7636 1.5880 0.8238 1.6278 0.8088 1.6356 0.7735 1.6780 0.8067 0.7667 1.5939 0.8243 0.8160 1.6024 0.8162 0.8295 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7769 0.6765 0.1430 0.1322 0.7761 0.6875 0.1451 0.6596 0.7641 0.6308 0.1259 0.1293 0.6022 0.7614 0.1384 0.1927 0.1714 0.6967 0.1589 0.6687 0.1540 0.7732 0.6140 0.7641 0.1275 0.1899 0.6705 0.6863 0.6872 0.6720 0 1 0 2 0 4 2 18 3 14 4 12 5 8 5 16 6 7 6 10 6 13 6 23 8 9 8 11 8 15 9 24 10 16 12 13 12 26 14 15 14 22 16 17 18 19 18 20 18 25 19 21 21 22 21 23 24 25 24 26 -0.010491139 -686.523788525455 -1.12346 -0.26381 -1.38727 -0.10460 0.09478 -0.00983 0.13580 -0.08361 0.05219 1.38828 3.52873 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:3.3094,-.6356,1.3228;3.3885,-.8773,2.2505;2.7478,.1659,1.3281;-2.3374,2.4446,-1.6049;1.9917,-1.7575,.7338;-2.3288,-1.0264,-.8447;.4451,-.846,-1.8933;.7791,-1.1464,-2.7437;-2.4491,.1223,.4495;-1.6818,-.1115,1.0444;-.5036,-1.1191,-1.8665;-3.2405,.0487,.9925;1.1864,-2.2304,.4446;.9724,-1.8227,-.4146;-1.925,2.5263,-.7398;-2.1677,1.6967,-.2762;-2.109,-1.6282,-1.5896;-1.9718,-2.4848,-1.17;1.5023,1.4431,1.2882;1.225,1.6424,.3544;1.6404,2.2929,1.7172;.7,1.8402,-1.2087;-.2267,2.1333,-1.0739;.62,.9166,-1.518;-.3775,-.4987,1.942;.2171,.2699,1.8398;.0916,-1.2047,1.4466; 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 606.3102891467 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 3.071e-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:3.3094,-.6356,1.3228;3.3885,-.8773,2.2505;2.7478,.1659,1.3281;-2.3374,2.4446,-1.6049;1.9917,-1.7575,.7338;-2.3288,-1.0264,-.8447;.4451,-.846,-1.8933;.7791,-1.1464,-2.7437;-2.4491,.1223,.4495;-1.6818,-.1115,1.0444;-.5036,-1.1191,-1.8665;-3.2405,.0487,.9925;1.1864,-2.2304,.4446;.9724,-1.8227,-.4146;-1.925,2.5263,-.7398;-2.1677,1.6967,-.2762;-2.109,-1.6282,-1.5896;-1.9718,-2.4848,-1.17;1.5023,1.4431,1.2882;1.225,1.6424,.3544;1.6404,2.2929,1.7172;.7,1.8402,-1.2087;-.2267,2.1333,-1.0739;.62,.9166,-1.518;-.3775,-.4987,1.942;.2171,.2699,1.8398;.0916,-1.2047,1.4466; 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 1932 GEPOL Volume 1039.1801 GEPOL Surface-area 823.4685 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59327728 606.31028915 -1292.90356642 -2155.02043898 862.11687256 -0.07134518 -1368.88574732 682.29247005 2.00630347 44.999985515414 44.999985515414 89.999971030827 -45.103785900411 -4.024677205129 -49.128463105541 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 -530.3352 -530.2902 -530.2155 -530.1284 -530.0346 -530.0210 -529.8806 -529.7796 -529.7147 -30.5877 -30.3234 -30.3035 -30.0946 -29.9419 -29.9042 -29.6498 -29.4559 -29.3781 -16.2267 -16.1276 -16.0953 -15.9080 -15.8534 -15.8046 -15.7037 -15.6025 -15.5210 -13.3506 -13.1016 -13.0337 -12.4088 -12.2845 -12.2009 -11.8784 -11.7315 -11.3346 -10.1777 -10.1588 -10.1362 -10.0047 -9.9352 -9.8959 -9.8549 -9.7607 -9.6612 2.8349 3.9696 4.3158 4.7432 5.0822 5.3237 6.1036 6.7289 7.2001 8.0266 8.4033 8.5197 9.0690 9.3717 9.5184 9.6718 10.1409 10.1689 22.2794 22.4400 22.7648 23.0761 23.2598 23.7084 23.9556 24.3639 24.9341 25.0677 25.2525 25.7169 25.8952 26.2436 26.5110 26.9188 26.9928 27.2464 27.5391 27.9420 28.1892 28.7895 28.9699 29.7037 30.4008 30.6261 30.9092 31.2291 31.5036 31.7966 31.9818 32.4430 32.4592 33.0103 33.2322 33.5598 33.7960 33.9845 34.5561 35.4985 36.0321 36.8768 39.0637 39.6445 40.4806 47.1726 47.5940 47.7075 48.0486 48.2356 48.2858 48.3414 48.3860 48.4244 48.4421 48.5087 48.6070 48.6995 48.7370 48.8003 48.8316 48.8988 48.9390 49.0332 49.1454 49.1821 49.3325 49.4107 49.5506 50.4152 50.8625 51.1516 52.0400 52.6932 53.2250 53.6558 53.9377 54.2177 54.8068 55.6501 55.9684 68.0576 68.4445 68.7705 69.1432 69.5424 69.8960 69.9581 70.8284 71.2028 74.0585 74.2505 74.5942 74.7000 74.9964 75.1140 75.5440 76.1304 76.6096 688.0434 688.7972 689.1475 693.2152 694.0801 695.2601 695.6487 696.5309 696.7884 -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 -0.913396 0.457348 0.460416 0.457643 0.444194 0.467106 -0.896787 0.468231 -0.902807 0.476428 0.469276 0.470219 -0.947249 0.446902 -0.913750 0.463462 -0.911882 0.459767 -0.905328 0.469711 0.467442 -0.950621 0.451163 0.454831 -0.944333 0.454916 0.447097 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 8.9134 0.5427 0.5396 0.5424 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