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:.3467,-2.0824,1.1539;1.0525,-1.6111,.6493;.7992,-2.7388,1.6918;-3.5879,.2075,-.5697;-1.9348,-1.7374,-.9076;-.1883,-1.423,-2.1106;2.0906,-.7018,-.3573;1.5622,-.7371,-1.1879;.108,2.1746,.9582;-.3032,1.4216,1.4341;1.9523,.1923,-.0286;1.0629,2.1271,1.1562;-1.325,-2.4681,-1.1112;-.754,-2.5075,-.3243;-2.6949,-.0977,-.3838;-2.0934,.5357,-.832;.4268,-.7674,-2.4984;.0193,.0886,-2.2749;-.7783,1.5341,-1.4567;-.3678,1.8226,-.601;-1.0744,2.3352,-1.8986;2.8395,2.2184,1.6415;3.2162,1.3359,1.5646;3.2929,2.7294,.9617;-1.2375,.026,2.0559;-.6513,-.7281,1.8574;-1.8837,.0046,1.3287; 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 605.9031660721 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 3.263e-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:.3467,-2.0824,1.1539;1.0525,-1.6111,.6493;.7992,-2.7388,1.6918;-3.5879,.2075,-.5697;-1.9348,-1.7374,-.9076;-.1883,-1.423,-2.1106;2.0906,-.7018,-.3573;1.5622,-.7371,-1.1879;.108,2.1746,.9582;-.3032,1.4216,1.4341;1.9523,.1923,-.0286;1.0629,2.1271,1.1562;-1.325,-2.4681,-1.1112;-.754,-2.5075,-.3243;-2.6949,-.0977,-.3838;-2.0934,.5357,-.832;.4268,-.7674,-2.4984;.0193,.0886,-2.2749;-.7783,1.5341,-1.4567;-.3678,1.8226,-.601;-1.0744,2.3352,-1.8986;2.8395,2.2184,1.6415;3.2162,1.3359,1.5646;3.2929,2.7294,.9617;-1.2375,.026,2.0559;-.6513,-.7281,1.8574;-1.8837,.0046,1.3287; 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 1968 GEPOL Volume 1048.5283 GEPOL Surface-area 837.8039 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58970389 605.90316607 -1292.49286997 -2153.62500387 861.13213390 -0.08268922 -1368.86031802 682.27061413 2.00633046 44.999953481767 44.999953481767 89.999906963534 -45.098261611306 -4.020511535681 -49.118773146988 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 -530.4939 -530.2721 -530.2687 -530.2260 -530.0786 -529.8321 -529.8261 -529.8184 -529.8027 -30.5444 -30.4324 -30.3410 -30.0977 -29.9992 -29.8217 -29.7487 -29.5124 -29.3531 -16.3572 -16.1475 -16.1105 -16.0233 -15.8396 -15.7068 -15.6309 -15.5749 -15.5079 -13.4966 -12.9941 -12.7148 -12.5937 -12.3426 -12.1208 -11.9932 -11.6271 -11.3262 -10.2973 -10.2167 -10.1261 -10.0931 -10.0066 -9.8717 -9.8120 -9.7288 -9.7036 2.5621 3.5454 4.2558 4.7868 5.4420 5.5574 6.0531 6.6386 7.3404 7.4802 8.1776 8.7395 8.8869 8.9879 9.3081 9.7298 9.8762 9.9468 22.3927 22.6466 22.8144 22.8244 23.6970 23.7947 24.2937 24.3281 24.7613 24.9392 25.2545 25.5739 26.0499 26.2546 26.4207 26.9111 27.1491 27.3684 27.8298 27.9320 28.1407 28.6064 28.8307 29.0897 29.6310 30.4411 30.7006 30.8350 30.9899 31.5910 31.7703 31.9276 32.4141 32.5349 33.6018 33.6757 34.2040 34.4685 35.1593 37.1749 37.3763 37.7032 38.9592 39.4670 40.3321 45.3716 47.5738 47.9089 48.1774 48.1952 48.3303 48.3951 48.4221 48.5239 48.5481 48.5762 48.6014 48.6523 48.7269 48.8002 48.8823 48.9329 48.9878 49.0400 49.1085 49.2812 49.3410 49.5799 49.7400 50.0454 50.3764 51.6374 52.3449 53.3892 53.7002 54.1776 54.2575 54.5901 55.0346 55.4678 56.0216 65.1966 68.0113 68.6571 69.0176 69.2379 69.9093 70.0005 70.3694 71.0906 72.6288 73.6847 73.9661 74.2704 74.5496 75.0047 75.2200 75.2871 75.9527 685.7802 688.4846 690.5426 692.7071 693.4263 694.1803 694.9948 696.3359 696.9253 -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 -0.901609 0.466680 0.467232 0.467999 0.449035 0.443876 -0.918933 0.456409 -0.950977 0.449928 0.448505 0.458388 -0.936536 0.447734 -0.897830 0.467535 -0.942257 0.454519 -0.902113 0.472180 0.468896 -0.870431 0.471901 0.470205 -0.939748 0.451339 0.448073 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 8.9016 0.5333 0.5328 0.5320 0.5510 0.5561 8.9189 0.5436 8.9510 0.5501 0.5515 0.5416 8.9365 0.5523 8.8978 0.5325 8.9423 0.5455 8.9021 0.5278 0.5311 8.8704 0.5281 0.5298 8.9397 0.5487 0.5519 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 -0.9016 0.4667 0.4672 0.4680 0.4490 0.4439 -0.9189 0.4564 -0.9510 0.4499 0.4485 0.4584 -0.9365 0.4477 -0.8978 0.4675 -0.9423 0.4545 -0.9021 0.4722 0.4689 -0.8704 0.4719 0.4702 -0.9397 0.4513 0.4481 1.6787 0.8073 0.7671 0.7667 0.8195 0.8311 1.6204 0.8222 1.5917 0.8253 0.7977 0.8138 1.6008 0.8210 1.6798 0.8036 1.6018 0.8145 1.6831 0.8035 0.7651 1.6788 0.7635 0.7632 1.5995 0.8202 0.8194 1.6787 0.8073 0.7671 0.7667 0.8195 0.8311 1.6204 0.8222 1.5917 0.8253 0.7977 0.8138 1.6008 0.8210 1.6798 0.8036 1.6018 0.8145 1.6831 0.8035 0.7651 1.6788 0.7635 0.7632 1.5995 0.8202 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6331 0.7648 0.1160 0.1278 0.1706 0.7644 0.7052 0.1149 0.1477 0.6843 0.6505 0.7590 0.1728 0.6680 0.6860 0.1789 0.1570 0.1248 0.7057 0.6519 0.1147 0.1454 0.6979 0.1142 0.6206 0.7630 0.7600 0.7649 0.6930 0.7062 0 1 0 2 0 13 0 25 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 8 19 9 24 11 21 12 13 14 15 14 26 15 18 16 17 17 18 18 19 18 20 21 22 21 23 24 25 24 26 -0.010645780 -686.521531142445 0.47164 0.25183 0.72348 1.37014 0.32185 1.69199 -0.07942 0.14456 0.06514 1.84133 4.68029 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:.3458,-2.0842,1.153;1.0527,-1.6096,.6524;.7973,-2.7404,1.6924;-3.5886,.2073,-.57;-1.9343,-1.7364,-.9091;-.1871,-1.4237,-2.112;2.0914,-.7008,-.3554;1.5645,-.7339,-1.1884;.1111,2.1733,.9586;-.3015,1.4209,1.4346;1.9475,.1911,-.0233;1.0646,2.1266,1.1585;-1.3237,-2.4666,-1.1128;-.7541,-2.507,-.3247;-2.6954,-.0977,-.384;-2.0947,.5367,-.8321;.4281,-.768,-2.499;.0199,.0882,-2.2751;-.781,1.5341,-1.4563;-.3668,1.8218,-.6014;-1.0747,2.3368,-1.8979;2.8392,2.2204,1.6397;3.2176,1.3383,1.5694;3.2859,2.723,.9509;-1.2362,.0258,2.0565;-.6501,-.7286,1.8568;-1.8828,.0054,1.3295; 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 605.8905527102 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 3.272e-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 0.022 sec Total time needed 0.032 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:.3458,-2.0842,1.153;1.0527,-1.6096,.6524;.7973,-2.7404,1.6924;-3.5886,.2073,-.57;-1.9343,-1.7364,-.9091;-.1871,-1.4237,-2.112;2.0914,-.7008,-.3554;1.5645,-.7339,-1.1884;.1111,2.1733,.9586;-.3015,1.4209,1.4346;1.9475,.1911,-.0233;1.0646,2.1266,1.1585;-1.3237,-2.4666,-1.1128;-.7541,-2.507,-.3247;-2.6954,-.0977,-.384;-2.0947,.5367,-.8321;.4281,-.768,-2.499;.0199,.0882,-2.2751;-.781,1.5341,-1.4563;-.3668,1.8218,-.6014;-1.0747,2.3368,-1.8979;2.8392,2.2204,1.6397;3.2176,1.3383,1.5694;3.2859,2.723,.9509;-1.2362,.0258,2.0565;-.6501,-.7286,1.8568;-1.8828,.0054,1.3295; 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 1966 GEPOL Volume 1048.5597 GEPOL Surface-area 838.0044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58972940 605.89055271 -1292.48028211 -2153.59588764 861.11560553 -0.08270728 -1368.85658709 682.26685768 2.00633604 44.999955110034 44.999955110034 89.999910220069 -45.097710161804 -4.020481576425 -49.118191738228 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 -530.5045 -530.2765 -530.2628 -530.2306 -530.0764 -529.8308 -529.8232 -529.8229 -529.8055 -30.5447 -30.4445 -30.3367 -30.0927 -29.9973 -29.8176 -29.7481 -29.5112 -29.3518 -16.3537 -16.1447 -16.1164 -16.0201 -15.8333 -15.7034 -15.6271 -15.5735 -15.5053 -13.4964 -12.9927 -12.7197 -12.5934 -12.3453 -12.1229 -11.9958 -11.6299 -11.3259 -10.3023 -10.2157 -10.1261 -10.0909 -10.0045 -9.8721 -9.8117 -9.7292 -9.7016 2.5624 3.5491 4.2533 4.7854 5.4424 5.5621 6.0567 6.6300 7.3367 7.4777 8.1799 8.7379 8.8792 8.9822 9.3044 9.7334 9.8712 9.9311 22.3888 22.6459 22.8090 22.8226 23.6960 23.7974 24.2952 24.3201 24.7583 24.9364 25.2587 25.5738 26.0497 26.2560 26.4240 26.9132 27.1465 27.3718 27.8375 27.9397 28.1390 28.6032 28.8343 29.0945 29.6231 30.4439 30.7099 30.8329 30.9896 31.5840 31.7649 31.9209 32.4090 32.5329 33.5964 33.6791 34.1995 34.4748 35.1590 37.1770 37.3836 37.7206 38.9544 39.4655 40.3341 45.3694 47.5683 47.9008 48.1775 48.1956 48.3301 48.3941 48.4224 48.5234 48.5486 48.5734 48.6006 48.6541 48.7266 48.7947 48.8823 48.9342 48.9857 49.0407 49.1085 49.2790 49.3382 49.5767 49.7418 50.0465 50.3757 51.6403 52.3417 53.3842 53.7026 54.1659 54.2554 54.5901 55.0315 55.4657 56.0249 65.2183 67.9954 68.6570 69.0130 69.2308 69.9072 69.9786 70.3654 71.1243 72.6524 73.6894 73.9211 74.2704 74.5328 74.9795 75.2221 75.2688 75.8971 685.7766 688.4796 690.5417 692.6936 693.4319 694.1787 694.9812 696.3277 696.9273 -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 -0.901521 0.466626 0.467305 0.467887 0.449004 0.443938 -0.918707 0.456274 -0.951249 0.449917 0.448297 0.458547 -0.936599 0.447787 -0.897907 0.467539 -0.942251 0.454414 -0.901922 0.472152 0.468949 -0.870429 0.471949 0.470264 -0.939621 0.451339 0.448018 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 8.9015 0.5334 0.5327 0.5321 0.5510 0.5561 8.9187 0.5437 8.9512 0.5501 0.5517 0.5415 8.9366 0.5522 8.8979 0.5325 8.9423 0.5456 8.9019 0.5278 0.5311 8.8704 0.5281 0.5297 8.9396 0.5487 0.5520 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 -0.9015 0.4666 0.4673 0.4679 0.4490 0.4439 -0.9187 0.4563 -0.9512 0.4499 0.4483 0.4585 -0.9366 0.4478 -0.8979 0.4675 -0.9423 0.4544 -0.9019 0.4722 0.4689 -0.8704 0.4719 0.4703 -0.9396 0.4513 0.4480 1.6789 0.8073 0.7671 0.7668 0.8195 0.8310 1.6208 0.8222 1.5914 0.8253 0.7980 0.8137 1.6008 0.8210 1.6796 0.8035 1.6018 0.8145 1.6834 0.8034 0.7651 1.6790 0.7635 0.7631 1.5997 0.8202 0.8194 1.6789 0.8073 0.7671 0.7668 0.8195 0.8310 1.6208 0.8222 1.5914 0.8253 0.7980 0.8137 1.6008 0.8210 1.6796 0.8035 1.6018 0.8145 1.6834 0.8034 0.7651 1.6790 0.7635 0.7631 1.5997 0.8202 0.8194 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6331 0.7647 0.1161 0.1279 0.1707 0.7645 0.7051 0.1150 0.1478 0.6841 0.6507 0.7590 0.1726 0.6679 0.6857 0.1787 0.1571 0.1251 0.7055 0.6517 0.1145 0.1457 0.6981 0.1141 0.6208 0.7629 0.7601 0.7649 0.6929 0.7064 0 1 0 2 0 13 0 25 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 16 8 9 8 11 8 19 9 24 11 21 12 13 14 15 14 26 15 18 16 17 17 18 18 19 18 20 21 22 21 23 24 25 24 26 -0.010646580 -686.521542810687 0.46347 0.25269 0.71616 1.36820 0.32080 1.68900 -0.07499 0.14486 0.06987 1.83589 4.66647 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:.3458,-2.0842,1.153;1.0527,-1.6096,.6524;.7973,-2.7404,1.6924;-3.5886,.2073,-.57;-1.9343,-1.7364,-.9091;-.1871,-1.4237,-2.112;2.0914,-.7008,-.3554;1.5645,-.7339,-1.1884;.1111,2.1733,.9586;-.3015,1.4209,1.4346;1.9475,.1911,-.0233;1.0646,2.1266,1.1585;-1.3237,-2.4666,-1.1128;-.7541,-2.507,-.3247;-2.6954,-.0977,-.384;-2.0947,.5367,-.8321;.4281,-.768,-2.499;.0199,.0882,-2.2751;-.781,1.5341,-1.4563;-.3668,1.8218,-.6014;-1.0747,2.3368,-1.8979;2.8392,2.2204,1.6397;3.2176,1.3383,1.5694;3.2859,2.723,.9509;-1.2362,.0258,2.0565;-.6501,-.7286,1.8568;-1.8828,.0054,1.3295; 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 605.8905527102 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 3.272e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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:.3458,-2.0842,1.153;1.0527,-1.6096,.6524;.7973,-2.7404,1.6924;-3.5886,.2073,-.57;-1.9343,-1.7364,-.9091;-.1871,-1.4237,-2.112;2.0914,-.7008,-.3554;1.5645,-.7339,-1.1884;.1111,2.1733,.9586;-.3015,1.4209,1.4346;1.9475,.1911,-.0233;1.0646,2.1266,1.1585;-1.3237,-2.4666,-1.1128;-.7541,-2.507,-.3247;-2.6954,-.0977,-.384;-2.0947,.5367,-.8321;.4281,-.768,-2.499;.0199,.0882,-2.2751;-.781,1.5341,-1.4563;-.3668,1.8218,-.6014;-1.0747,2.3368,-1.8979;2.8392,2.2204,1.6397;3.2176,1.3383,1.5694;3.2859,2.723,.9509;-1.2362,.0258,2.0565;-.6501,-.7286,1.8568;-1.8828,.0054,1.3295; 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 1966 GEPOL Volume 1048.5597 GEPOL Surface-area 838.0044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58979055 605.89055271 -1292.48034326 -2153.59666798 861.11632472 -0.08269574 -1368.85738246 682.26759191 2.00633505 44.999955093633 44.999955093633 89.999910187266 -45.097651165256 -4.020482001040 -49.118133166295 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 -530.4884 -530.2822 -530.2680 -530.2320 -530.0890 -529.8322 -529.8236 -529.8164 -529.8084 -30.5446 -30.4402 -30.3390 -30.0946 -29.9978 -29.8199 -29.7485 -29.5111 -29.3522 -16.3550 -16.1445 -16.1132 -16.0211 -15.8347 -15.7044 -15.6272 -15.5740 -15.5058 -13.4974 -12.9929 -12.7177 -12.5956 -12.3447 -12.1244 -11.9953 -11.6302 -11.3265 -10.2977 -10.2170 -10.1269 -10.0925 -10.0085 -9.8707 -9.8125 -9.7291 -9.7025 2.5623 3.5496 4.2526 4.7850 5.4420 5.5624 6.0572 6.6308 7.3363 7.4774 8.1793 8.7366 8.8785 8.9817 9.3035 9.7335 9.8708 9.9307 22.3882 22.6454 22.8098 22.8225 23.6951 23.7971 24.2948 24.3198 24.7589 24.9356 25.2585 25.5731 26.0499 26.2568 26.4248 26.9131 27.1462 27.3713 27.8383 27.9400 28.1386 28.6031 28.8334 29.0937 29.6219 30.4433 30.7115 30.8325 30.9895 31.5839 31.7645 31.9207 32.4091 32.5338 33.5958 33.6787 34.1984 34.4733 35.1579 37.1772 37.3831 37.7198 38.9536 39.4657 40.3331 45.3691 47.5696 47.9028 48.1755 48.1950 48.3293 48.3932 48.4213 48.5243 48.5486 48.5728 48.6006 48.6538 48.7268 48.7952 48.8810 48.9337 48.9860 49.0415 49.1080 49.2790 49.3371 49.5761 49.7413 50.0459 50.3753 51.6397 52.3410 53.3841 53.7018 54.1650 54.2546 54.5898 55.0305 55.4649 56.0264 65.2223 67.9936 68.6552 69.0124 69.2294 69.9064 69.9776 70.3644 71.1258 72.6564 73.6883 73.9200 74.2700 74.5323 74.9788 75.2225 75.2665 75.8961 685.7764 688.4883 690.5385 692.6920 693.4292 694.1755 694.9790 696.3242 696.9291 -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 -0.901517 0.466643 0.467321 0.467905 0.449012 0.443963 -0.918844 0.456298 -0.951196 0.449878 0.448352 0.458549 -0.936611 0.447796 -0.897965 0.467573 -0.942227 0.454388 -0.901983 0.472140 0.468980 -0.870231 0.471869 0.470182 -0.939655 0.451347 0.448034 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 8.9015 0.5334 0.5327 0.5321 0.5510 0.5560 8.9188 0.5437 8.9512 0.5501 0.5516 0.5415 8.9366 0.5522 8.8980 0.5324 8.9422 0.5456 8.9020 0.5279 0.5310 8.8702 0.5281 0.5298 8.9397 0.5487 0.5520 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 -0.9015 0.4666 0.4673 0.4679 0.4490 0.4440 -0.9188 0.4563 -0.9512 0.4499 0.4484 0.4585 -0.9366 0.4478 -0.8980 0.4676 -0.9422 0.4544 -0.9020 0.4721 0.4690 -0.8702 0.4719 0.4702 -0.9397 0.4513 0.4480 1.6789 0.8073 0.7670 0.7668 0.8195 0.8310 1.6207 0.8222 1.5915 0.8253 0.7980 0.8137 1.6008 0.8210 1.6795 0.8035 1.6018 0.8145 1.6833 0.8035 0.7650 1.6792 0.7635 0.7632 1.5996 0.8202 0.8194 1.6789 0.8073 0.7670 0.7668 0.8195 0.8310 1.6207 0.8222 1.5915 0.8253 0.7980 0.8137 1.6008 0.8210 1.6795 0.8035 1.6018 0.8145 1.6833 0.8035 0.7650 1.6792 0.7635 0.7632 1.5996 0.8202 0.8194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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