Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7801,-1.8055,-.0419;1.3835,-.7095,-.6833;-.3619,-2.1886,-.7319;1.6974,-2.8403,.0287;.3922,-1.4233,1.3525;.8879,-.5992,1.7779;-.6197,-1.3316,1.5495;.3486,.8601,-3.5626;-1.5969,.7114,-2.2072;-2.0428,-1.1162,1.8865;-2.2187,-.2259,1.4879;1.4835,.5535,2.3751;1.01,1.3341,1.9579;-2.5638,-1.7369,1.3641;2.3971,.6137,2.0734;.1105,.9999,-2.6394;.5327,.2759,-2.1558;-2.4853,.5226,-1.8419;-2.5135,-.4378,-1.7731;.1847,2.5208,1.247;.6458,2.6613,.3924;-.6778,2.1229,1.0192;1.573,2.8478,-1.1115;2.348,2.3134,-.9104;1.0612,2.2942,-1.7301;-2.2557,1.263,.7085;-2.3678,1.0277,-.2485;-3.0279,1.7878,.9445; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.8930999445 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 2.052e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.046 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7801,-1.8055,-.0419;1.3835,-.7095,-.6833;-.3619,-2.1886,-.7319;1.6974,-2.8403,.0287;.3922,-1.4233,1.3525;.8879,-.5992,1.7779;-.6197,-1.3316,1.5495;.3486,.8601,-3.5626;-1.5969,.7114,-2.2072;-2.0428,-1.1162,1.8865;-2.2187,-.2259,1.4879;1.4835,.5535,2.3751;1.01,1.3341,1.9579;-2.5638,-1.7369,1.3641;2.3971,.6137,2.0734;.1105,.9999,-2.6394;.5327,.2759,-2.1558;-2.4853,.5226,-1.8419;-2.5135,-.4378,-1.7731;.1847,2.5208,1.247;.6458,2.6613,.3924;-.6778,2.1229,1.0192;1.573,2.8478,-1.1115;2.348,2.3134,-.9104;1.0612,2.2942,-1.7301;-2.2557,1.263,.7085;-2.3678,1.0277,-.2485;-3.0279,1.7878,.9445; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1978 GEPOL Volume 1266.3156 GEPOL Surface-area 944.4449 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31438563 940.89309994 -1875.20748558 -3169.49596132 1294.28847574 -0.08288164 -1862.84802737 928.53364174 2.00622567 56.000072648520 56.000072648520 112.000145297039 -59.255640496659 -5.084544323759 -64.340184820417 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8144 -681.6514 -681.5269 -531.0119 -530.8234 -530.5520 -530.4969 -530.4792 -530.2768 -530.1886 -529.8922 -192.2570 -35.7182 -34.4335 -34.3457 -31.3811 -30.8338 -30.6499 -30.4757 -30.2516 -30.0984 -29.9292 -29.5935 -17.7288 -17.2605 -16.5508 -16.3827 -16.2627 -16.2062 -16.0598 -15.9790 -15.9049 -15.8169 -15.3190 -15.0410 -13.5235 -13.3221 -13.1531 -12.9360 -12.8584 -12.5967 -12.5742 -12.3352 -12.1853 -12.1147 -11.9569 -11.6717 -11.5528 -11.2316 -10.4844 -10.4539 -10.3567 -10.2530 -10.1606 -10.0525 -9.8515 2.6965 3.7007 3.9722 4.7308 5.2066 5.3001 6.0509 6.3925 6.8592 7.2225 7.5283 7.8480 8.1455 8.5733 9.1592 9.3472 9.4764 9.7397 10.2113 10.4235 11.5789 13.1617 13.8832 14.9877 21.5089 22.5655 22.8021 23.0546 23.2931 23.6948 23.8499 24.4109 24.5413 24.8209 25.2164 25.4851 25.9847 26.1073 26.1490 26.7548 27.1349 27.2514 28.1459 28.2642 28.3062 28.7804 29.6015 29.9387 30.0165 30.4296 30.6541 31.1162 31.1397 31.6418 31.6881 31.9234 32.3622 32.3901 32.6431 32.9885 33.1530 33.3307 33.3981 33.5259 33.9045 34.1572 34.6417 35.0462 35.1484 35.3626 36.0473 36.3357 36.5747 36.6601 37.3682 37.5572 38.2677 38.5435 40.7185 41.4679 42.3131 44.9715 45.4637 45.7791 47.2530 47.5671 47.7301 47.8348 47.9812 48.0487 48.1235 48.1382 48.1757 48.3203 48.3874 48.5244 48.6240 48.6605 48.7521 48.8280 48.9972 49.0294 49.1563 49.3144 49.4616 49.7618 50.1019 51.0196 51.2200 51.5443 52.1191 52.6915 52.8107 52.9368 53.7039 53.9892 54.8553 55.5699 55.8374 60.5002 65.5066 66.5721 67.1980 67.7605 68.2423 68.6280 69.3480 69.4358 70.3117 70.5992 71.2235 72.8002 73.6476 74.3559 74.5053 75.1498 75.6086 75.9767 77.5299 81.0231 82.2515 87.7669 88.6207 88.9953 270.1813 687.7232 689.0313 690.9213 693.7007 694.2490 696.1464 696.8091 698.9580 890.1738 890.7542 898.7597 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710151 -0.409468 -0.399829 -0.386037 -0.821652 0.528421 0.524209 0.481725 0.469141 -0.902889 0.480365 -0.911339 0.477261 0.473702 0.474171 -0.871438 0.481784 -0.904501 0.462352 -0.947448 0.455164 0.459928 -0.902326 0.459911 0.461892 -0.895074 0.477871 0.473950 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2898 9.4095 9.3998 9.3860 8.8217 0.4716 0.4758 0.5183 0.5309 8.9029 0.5196 8.9113 0.5227 0.5263 0.5258 8.8714 0.5182 8.9045 0.5376 8.9474 0.5448 0.5401 8.9023 0.5401 0.5381 8.8951 0.5221 0.5260 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7102 -0.4095 -0.3998 -0.3860 -0.8217 0.5284 0.5242 0.4817 0.4691 -0.9029 0.4804 -0.9113 0.4773 0.4737 0.4742 -0.8714 0.4818 -0.9045 0.4624 -0.9474 0.4552 0.4599 -0.9023 0.4599 0.4619 -0.8951 0.4779 0.4740 3.6547 0.9987 0.9993 1.0165 1.8039 0.7397 0.7475 0.7539 0.8006 1.6718 0.7934 1.6587 0.8012 0.7622 0.7610 1.7283 0.7756 1.6492 0.7734 1.6012 0.8201 0.8100 1.6429 0.7736 0.8067 1.7034 0.7963 0.7599 3.6547 0.9987 0.9993 1.0165 1.8039 0.7397 0.7475 0.7539 0.8006 1.6718 0.7934 1.6587 0.8012 0.7622 0.7610 1.7283 0.7756 1.6492 0.7734 1.6012 0.8201 0.8100 1.6429 0.7736 0.8067 1.7034 0.7963 0.7599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8836 0.9520 0.9896 0.7714 0.4777 0.5001 0.2563 0.2415 0.7531 0.1291 0.6722 0.6294 0.7589 0.1611 0.5963 0.7586 0.2021 0.6936 0.1177 0.7678 0.1760 0.6672 0.6845 0.1523 0.1245 0.7727 0.6890 0.6175 0.7584 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011390726 -934.230269978255 -9.39201 7.99923 -1.39278 18.71204 -17.79010 0.92194 1.06244 -2.87728 -1.81484 2.46646 6.26925 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7807,-1.8053,-.0411;1.3895,-.7119,-.6818;-.361,-2.1853,-.7331;1.6943,-2.8451,.0306;.3909,-1.4228,1.3523;.8879,-.5997,1.7783;-.6213,-1.3298,1.5481;.3471,.8581,-3.56;-1.5978,.7105,-2.2045;-2.0444,-1.1158,1.8847;-2.2196,-.2259,1.4859;1.4848,.5531,2.3735;1.0113,1.3337,1.9564;-2.5634,-1.7359,1.36;2.3974,.6113,2.0683;.1101,.999,-2.6368;.5344,.2767,-2.1533;-2.4864,.5204,-1.8411;-2.5121,-.4395,-1.77;.1853,2.5209,1.2478;.6455,2.6632,.393;-.6769,2.123,1.0189;1.5713,2.8507,-1.1127;2.3472,2.3181,-.9102;1.0607,2.2942,-1.7288;-2.2553,1.2633,.7083;-2.3679,1.0279,-.2488;-3.0278,1.7881,.9437; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.8786553180 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 2.053e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.035 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7807,-1.8053,-.0411;1.3895,-.7119,-.6818;-.361,-2.1853,-.7331;1.6943,-2.8451,.0306;.3909,-1.4228,1.3523;.8879,-.5997,1.7783;-.6213,-1.3298,1.5481;.3471,.8581,-3.56;-1.5978,.7105,-2.2045;-2.0444,-1.1158,1.8847;-2.2196,-.2259,1.4859;1.4848,.5531,2.3735;1.0113,1.3337,1.9564;-2.5634,-1.7359,1.36;2.3974,.6113,2.0683;.1101,.999,-2.6368;.5344,.2767,-2.1533;-2.4864,.5204,-1.8411;-2.5121,-.4395,-1.77;.1853,2.5209,1.2478;.6455,2.6632,.393;-.6769,2.123,1.0189;1.5713,2.8507,-1.1127;2.3472,2.3181,-.9102;1.0607,2.2942,-1.7288;-2.2553,1.2633,.7083;-2.3679,1.0279,-.2488;-3.0278,1.7881,.9437; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1977 GEPOL Volume 1266.3400 GEPOL Surface-area 944.3777 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31442150 940.87865532 -1875.19307682 -3169.44756051 1294.25448369 -0.08302518 -1862.85073829 928.53631678 2.00622281 56.000071881840 56.000071881840 112.000143763679 -59.255793329892 -5.084538800163 -64.340332130055 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8160 -681.6492 -681.5161 -531.0072 -530.8284 -530.5599 -530.5031 -530.4790 -530.2828 -530.1916 -529.8962 -192.2577 -35.7131 -34.4341 -34.3345 -31.3828 -30.8399 -30.6554 -30.4791 -30.2577 -30.1033 -29.9335 -29.5973 -17.7266 -17.2610 -16.5525 -16.3863 -16.2638 -16.2050 -16.0623 -15.9812 -15.9056 -15.8165 -15.3135 -15.0382 -13.5237 -13.3251 -13.1540 -12.9346 -12.8598 -12.5990 -12.5755 -12.3389 -12.1874 -12.1130 -11.9569 -11.6766 -11.5496 -11.2319 -10.4877 -10.4566 -10.3596 -10.2542 -10.1632 -10.0549 -9.8538 2.6947 3.6989 3.9733 4.7299 5.2094 5.3032 6.0513 6.3906 6.8629 7.2217 7.5266 7.8520 8.1459 8.5780 9.1600 9.3474 9.4741 9.7373 10.2127 10.4216 11.5839 13.1607 13.8713 14.9860 21.5013 22.5632 22.8041 23.0518 23.2889 23.6927 23.8509 24.4102 24.5375 24.8242 25.2174 25.4920 25.9891 26.1077 26.1530 26.7569 27.1379 27.2486 28.1479 28.2715 28.3106 28.7834 29.6072 29.9386 30.0108 30.4306 30.6589 31.1174 31.1360 31.6408 31.6922 31.9207 32.3693 32.3948 32.6422 32.9988 33.1474 33.3264 33.3976 33.5278 33.9048 34.1616 34.6407 35.0494 35.1417 35.3580 36.0534 36.3372 36.5701 36.6725 37.3715 37.5507 38.2654 38.5449 40.7259 41.4692 42.3239 44.9600 45.4691 45.7713 47.2534 47.5636 47.7244 47.8289 47.9774 48.0433 48.1191 48.1345 48.1720 48.3189 48.3844 48.5215 48.6201 48.6566 48.7497 48.8278 48.9913 49.0310 49.1532 49.3114 49.4629 49.7591 50.0922 51.0130 51.2182 51.5456 52.1160 52.6903 52.8052 52.9375 53.7020 53.9868 54.8492 55.5729 55.8338 60.5153 65.5061 66.5634 67.1819 67.7653 68.2459 68.6318 69.3482 69.4369 70.3122 70.5982 71.2163 72.7999 73.6662 74.3710 74.5236 75.1381 75.5993 75.9728 77.5389 81.0201 82.2602 87.7568 88.6241 88.9731 270.1729 687.7205 689.0349 690.9262 693.7043 694.2463 696.1486 696.8082 698.9613 890.1696 890.7451 898.7497 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710504 -0.409435 -0.399798 -0.386903 -0.821464 0.528422 0.524242 0.481732 0.469169 -0.902874 0.480371 -0.911308 0.477280 0.473711 0.474192 -0.871409 0.481806 -0.904496 0.462343 -0.947337 0.455150 0.459940 -0.902361 0.459898 0.461894 -0.895057 0.477856 0.473934 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2895 9.4094 9.3998 9.3869 8.8215 0.4716 0.4758 0.5183 0.5308 8.9029 0.5196 8.9113 0.5227 0.5263 0.5258 8.8714 0.5182 8.9045 0.5377 8.9473 0.5449 0.5401 8.9024 0.5401 0.5381 8.8951 0.5221 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7105 -0.4094 -0.3998 -0.3869 -0.8215 0.5284 0.5242 0.4817 0.4692 -0.9029 0.4804 -0.9113 0.4773 0.4737 0.4742 -0.8714 0.4818 -0.9045 0.4623 -0.9473 0.4551 0.4599 -0.9024 0.4599 0.4619 -0.8951 0.4779 0.4739 3.6543 0.9988 0.9993 1.0153 1.8042 0.7397 0.7474 0.7538 0.8006 1.6718 0.7934 1.6588 0.8012 0.7622 0.7610 1.7283 0.7755 1.6492 0.7734 1.6014 0.8201 0.8100 1.6429 0.7736 0.8067 1.7034 0.7963 0.7599 3.6543 0.9988 0.9993 1.0153 1.8042 0.7397 0.7474 0.7538 0.8006 1.6718 0.7934 1.6588 0.8012 0.7622 0.7610 1.7283 0.7755 1.6492 0.7734 1.6014 0.8201 0.8100 1.6429 0.7736 0.8067 1.7034 0.7963 0.7599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8839 0.9519 0.9885 0.7719 0.4776 0.4999 0.2564 0.2416 0.7531 0.1290 0.6723 0.6294 0.7589 0.1612 0.5963 0.7586 0.2021 0.6938 0.1177 0.7678 0.1761 0.6674 0.6845 0.1522 0.1244 0.7727 0.6890 0.6175 0.7584 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011393681 -934.230330452196 -9.39717 8.00652 -1.39065 18.72134 -17.79202 0.92932 1.05604 -2.87079 -1.81475 2.46796 6.27307 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7809,-1.8064,-.0403;1.3903,-.7137,-.6809;-.3597,-2.1887,-.7328;1.6955,-2.8477,.0319;.3905,-1.4233,1.3518;.8871,-.5983,1.775;-.622,-1.3326,1.5491;.3478,.8567,-3.5552;-1.5976,.7049,-2.2023;-2.0459,-1.115,1.88;-2.2202,-.2247,1.4822;1.4856,.5522,2.3713;1.0129,1.3337,1.9549;-2.5651,-1.7333,1.3537;2.3978,.6094,2.0646;.1106,.9989,-2.6324;.533,.2757,-2.1493;-2.4865,.5178,-1.8386;-2.5146,-.4418,-1.7669;.187,2.5224,1.2491;.6455,2.6633,.3934;-.6757,2.1255,1.0207;1.5708,2.8554,-1.1126;2.3457,2.3209,-.9116;1.0592,2.3003,-1.7288;-2.2541,1.2655,.708;-2.3674,1.0286,-.2487;-3.0272,1.7897,.9424; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.8687387145 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 2.046e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7809,-1.8064,-.0403;1.3903,-.7137,-.6809;-.3597,-2.1887,-.7328;1.6955,-2.8477,.0319;.3905,-1.4233,1.3518;.8871,-.5983,1.775;-.622,-1.3326,1.5491;.3478,.8567,-3.5552;-1.5976,.7049,-2.2023;-2.0459,-1.115,1.88;-2.2202,-.2247,1.4822;1.4856,.5522,2.3713;1.0129,1.3337,1.9549;-2.5651,-1.7333,1.3537;2.3978,.6094,2.0646;.1106,.9989,-2.6324;.533,.2757,-2.1493;-2.4865,.5178,-1.8386;-2.5146,-.4418,-1.7669;.187,2.5224,1.2491;.6455,2.6633,.3934;-.6757,2.1255,1.0207;1.5708,2.8554,-1.1126;2.3457,2.3209,-.9116;1.0592,2.3003,-1.7288;-2.2541,1.2655,.708;-2.3674,1.0286,-.2487;-3.0272,1.7897,.9424; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1981 GEPOL Volume 1266.3188 GEPOL Surface-area 944.3124 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31439863 940.86873871 -1875.18313734 -3169.41835865 1294.23522130 -0.08315005 -1862.85230218 928.53790355 2.00622107 56.000073048301 56.000073048301 112.000146096603 -59.256130783562 -5.084567618969 -64.340698402531 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8239 -681.6503 -681.5057 -531.0143 -530.8211 -530.5543 -530.4997 -530.4786 -530.2811 -530.1902 -529.8972 -192.2593 -35.7092 -34.4387 -34.3210 -31.3856 -30.8409 -30.6571 -30.4806 -30.2608 -30.1055 -29.9351 -29.6004 -17.7276 -17.2654 -16.5492 -16.3853 -16.2627 -16.2012 -16.0634 -15.9807 -15.9046 -15.8147 -15.3084 -15.0358 -13.5258 -13.3272 -13.1544 -12.9329 -12.8593 -12.5985 -12.5763 -12.3423 -12.1887 -12.1096 -11.9585 -11.6793 -11.5471 -11.2337 -10.4867 -10.4561 -10.3589 -10.2548 -10.1638 -10.0555 -9.8559 2.6951 3.6987 3.9760 4.7294 5.2127 5.3075 6.0542 6.3906 6.8647 7.2213 7.5235 7.8525 8.1489 8.5810 9.1606 9.3531 9.4728 9.7367 10.2123 10.4245 11.5945 13.1585 13.8556 14.9797 21.4931 22.5676 22.8042 23.0466 23.2846 23.6912 23.8436 24.4105 24.5297 24.8309 25.2171 25.4978 25.9929 26.1082 26.1559 26.7632 27.1445 27.2515 28.1503 28.2752 28.3189 28.7879 29.6114 29.9353 30.0079 30.4251 30.6632 31.1228 31.1429 31.6364 31.7005 31.9274 32.3753 32.3983 32.6470 33.0048 33.1476 33.3266 33.3909 33.5221 33.9089 34.1621 34.6516 35.0533 35.1404 35.3591 36.0456 36.3382 36.5717 36.6749 37.3750 37.5415 38.2625 38.5442 40.7217 41.4692 42.3235 44.9572 45.4643 45.7589 47.2537 47.5652 47.7236 47.8276 47.9742 48.0401 48.1175 48.1327 48.1711 48.3196 48.3830 48.5206 48.6186 48.6547 48.7489 48.8285 48.9803 49.0310 49.1555 49.3093 49.4591 49.7532 50.0845 51.0113 51.2220 51.5422 52.1090 52.6918 52.8037 52.9403 53.6980 53.9877 54.8482 55.5772 55.8298 60.5401 65.5002 66.5529 67.1640 67.7652 68.2603 68.6409 69.3489 69.4442 70.3065 70.6104 71.2109 72.8243 73.6520 74.3619 74.5340 75.1418 75.6056 75.9861 77.5429 81.0228 82.2738 87.7440 88.6202 88.9466 270.1664 687.7307 689.0373 690.9369 693.6964 694.2568 696.1625 696.8079 698.9593 890.1595 890.7307 898.7333 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710923 -0.409307 -0.399719 -0.388300 -0.821173 0.528577 0.524301 0.481659 0.469211 -0.902794 0.480325 -0.911208 0.477313 0.473697 0.474199 -0.871410 0.481723 -0.904357 0.462354 -0.947190 0.455121 0.459915 -0.902284 0.459912 0.461858 -0.895106 0.477858 0.473902 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2891 9.4093 9.3997 9.3883 8.8212 0.4714 0.4757 0.5183 0.5308 8.9028 0.5197 8.9112 0.5227 0.5263 0.5258 8.8714 0.5183 8.9044 0.5376 8.9472 0.5449 0.5401 8.9023 0.5401 0.5381 8.8951 0.5221 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7109 -0.4093 -0.3997 -0.3883 -0.8212 0.5286 0.5243 0.4817 0.4692 -0.9028 0.4803 -0.9112 0.4773 0.4737 0.4742 -0.8714 0.4817 -0.9044 0.4624 -0.9472 0.4551 0.4599 -0.9023 0.4599 0.4619 -0.8951 0.4779 0.4739 3.6538 0.9991 0.9995 1.0135 1.8046 0.7394 0.7474 0.7539 0.8005 1.6720 0.7935 1.6589 0.8011 0.7622 0.7610 1.7282 0.7756 1.6494 0.7734 1.6016 0.8201 0.8100 1.6429 0.7736 0.8067 1.7034 0.7963 0.7599 3.6538 0.9991 0.9995 1.0135 1.8046 0.7394 0.7474 0.7539 0.8005 1.6720 0.7935 1.6589 0.8011 0.7622 0.7610 1.7282 0.7756 1.6494 0.7734 1.6016 0.8201 0.8100 1.6429 0.7736 0.8067 1.7034 0.7963 0.7599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8840 0.9521 0.9866 0.7729 0.4771 0.4997 0.2566 0.2417 0.7532 0.1289 0.6723 0.6293 0.7589 0.1614 0.5963 0.7586 0.2021 0.6939 0.1175 0.7678 0.1762 0.6675 0.6847 0.1521 0.1244 0.7728 0.6893 0.6173 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011395457 -934.230313041871 -9.41036 8.00662 -1.40374 18.73737 -17.80522 0.93215 1.04612 -2.86459 -1.81847 2.47916 6.30152 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7809,-1.8079,-.0401;1.3935,-.7159,-.6787;-.3589,-2.1883,-.735;1.6942,-2.8512,.0331;.3892,-1.4241,1.3508;.8869,-.5999,1.7749;-.6237,-1.3317,1.5458;.3477,.8548,-3.551;-1.5993,.7036,-2.1999;-2.0469,-1.1145,1.8771;-2.221,-.2234,1.4804;1.4869,.551,2.3681;1.0137,1.333,1.9533;-2.5667,-1.7318,1.3501;2.3988,.6086,2.0606;.1097,.997,-2.6284;.5344,.2754,-2.1448;-2.4878,.5138,-1.8365;-2.5128,-.4459,-1.7638;.1877,2.5233,1.2504;.6469,2.6677,.3956;-.6739,2.1256,1.0191;1.5691,2.8592,-1.1131;2.3454,2.3267,-.9119;1.0587,2.3021,-1.7285;-2.2537,1.2671,.7074;-2.368,1.0291,-.249;-3.0265,1.7919,.9416; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.8842451924 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 2.048e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7809,-1.8079,-.0401;1.3935,-.7159,-.6787;-.3589,-2.1883,-.735;1.6942,-2.8512,.0331;.3892,-1.4241,1.3508;.8869,-.5999,1.7749;-.6237,-1.3317,1.5458;.3477,.8548,-3.551;-1.5993,.7036,-2.1999;-2.0469,-1.1145,1.8771;-2.221,-.2234,1.4804;1.4869,.551,2.3681;1.0137,1.333,1.9533;-2.5667,-1.7318,1.3501;2.3988,.6086,2.0606;.1097,.997,-2.6284;.5344,.2754,-2.1448;-2.4878,.5138,-1.8365;-2.5128,-.4459,-1.7638;.1877,2.5233,1.2504;.6469,2.6677,.3956;-.6739,2.1256,1.0191;1.5691,2.8592,-1.1131;2.3454,2.3267,-.9119;1.0587,2.3021,-1.7285;-2.2537,1.2671,.7074;-2.368,1.0291,-.249;-3.0265,1.7919,.9416; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1981 GEPOL Volume 1266.2178 GEPOL Surface-area 944.1002 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31437549 940.88424519 -1875.19862068 -3169.44851914 1294.24989845 -0.08316652 -1862.85015843 928.53578294 2.00622334 56.000072859855 56.000072859855 112.000145719709 -59.255997060713 -5.084560566600 -64.340557627313 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8191 -681.6513 -681.5086 -531.0070 -530.8196 -530.5518 -530.5066 -530.4780 -530.2785 -530.1869 -529.8991 -192.2592 -35.7072 -34.4391 -34.3166 -31.3846 -30.8383 -30.6561 -30.4809 -30.2589 -30.1042 -29.9331 -29.6017 -17.7264 -17.2667 -16.5444 -16.3839 -16.2638 -16.1990 -16.0622 -15.9784 -15.9037 -15.8120 -15.3063 -15.0347 -13.5272 -13.3278 -13.1540 -12.9318 -12.8590 -12.5974 -12.5755 -12.3419 -12.1892 -12.1079 -11.9579 -11.6804 -11.5460 -11.2320 -10.4855 -10.4557 -10.3590 -10.2548 -10.1624 -10.0545 -9.8565 2.6944 3.6973 3.9774 4.7278 5.2126 5.3098 6.0559 6.3900 6.8628 7.2235 7.5224 7.8514 8.1477 8.5792 9.1595 9.3555 9.4693 9.7375 10.2153 10.4227 11.6049 13.1544 13.8550 14.9802 21.4899 22.5697 22.8075 23.0455 23.2809 23.6877 23.8416 24.4077 24.5303 24.8309 25.2162 25.5001 25.9935 26.1069 26.1588 26.7613 27.1470 27.2497 28.1501 28.2792 28.3199 28.7879 29.6111 29.9319 30.0019 30.4269 30.6643 31.1220 31.1451 31.6369 31.7026 31.9258 32.3796 32.3990 32.6480 33.0124 33.1432 33.3204 33.3864 33.5243 33.9064 34.1669 34.6527 35.0542 35.1362 35.3599 36.0528 36.3379 36.5689 36.6855 37.3738 37.5419 38.2593 38.5414 40.7297 41.4636 42.3256 44.9628 45.4609 45.7558 47.2545 47.5622 47.7240 47.8276 47.9764 48.0395 48.1166 48.1321 48.1717 48.3208 48.3848 48.5230 48.6181 48.6535 48.7499 48.8281 48.9769 49.0333 49.1535 49.3110 49.4628 49.7550 50.0825 51.0098 51.2259 51.5389 52.1110 52.6939 52.7976 52.9428 53.6966 53.9865 54.8525 55.5794 55.8305 60.5603 65.5073 66.5506 67.1575 67.7556 68.2558 68.6339 69.3436 69.4448 70.3133 70.6100 71.2055 72.8255 73.6448 74.3631 74.5313 75.1319 75.6087 75.9801 77.5499 81.0287 82.2907 87.7454 88.6162 88.9403 270.1681 687.7338 689.0375 690.9391 693.6930 694.2527 696.1656 696.8057 698.9656 890.1608 890.7227 898.7314 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710947 -0.409208 -0.399688 -0.389156 -0.820849 0.528674 0.524398 0.481594 0.469174 -0.902772 0.480324 -0.911227 0.477364 0.473704 0.474252 -0.871407 0.481713 -0.904299 0.462398 -0.947058 0.455041 0.459935 -0.902193 0.459872 0.461869 -0.895152 0.477878 0.473869 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2891 9.4092 9.3997 9.3892 8.8208 0.4713 0.4756 0.5184 0.5308 8.9028 0.5197 8.9112 0.5226 0.5263 0.5257 8.8714 0.5183 8.9043 0.5376 8.9471 0.5450 0.5401 8.9022 0.5401 0.5381 8.8952 0.5221 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7109 -0.4092 -0.3997 -0.3892 -0.8208 0.5287 0.5244 0.4816 0.4692 -0.9028 0.4803 -0.9112 0.4774 0.4737 0.4743 -0.8714 0.4817 -0.9043 0.4624 -0.9471 0.4550 0.4599 -0.9022 0.4599 0.4619 -0.8952 0.4779 0.4739 3.6538 0.9992 0.9996 1.0124 1.8051 0.7393 0.7472 0.7539 0.8006 1.6720 0.7935 1.6589 0.8010 0.7622 0.7610 1.7282 0.7756 1.6495 0.7734 1.6018 0.8202 0.8099 1.6431 0.7736 0.8067 1.7033 0.7962 0.7600 3.6538 0.9992 0.9995 1.0124 1.8051 0.7393 0.7472 0.7539 0.8006 1.6720 0.7935 1.6589 0.8010 0.7622 0.7610 1.7282 0.7756 1.6495 0.7734 1.6018 0.8202 0.8099 1.6431 0.7736 0.8067 1.7033 0.7962 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8842 0.9521 0.9855 0.7738 0.4769 0.4994 0.2566 0.2418 0.7533 0.1289 0.6723 0.6292 0.7589 0.1615 0.5962 0.7585 0.2021 0.6939 0.1174 0.7678 0.1763 0.6677 0.6847 0.1521 0.1243 0.7728 0.6894 0.6171 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011397098 -934.230283968941 -9.41155 8.01124 -1.40031 18.75760 -17.81261 0.94500 1.04336 -2.86084 -1.81748 2.48135 6.30709 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7808,-1.8094,-.0402;1.3972,-.72,-.6795;-.3588,-2.1876,-.7367;1.6911,-2.8549,.0351;.388,-1.424,1.3498;.8866,-.6005,1.7746;-.6252,-1.3298,1.5427;.3468,.8523,-3.5476;-1.5983,.6992,-2.1976;-2.0476,-1.1146,1.8746;-2.2206,-.2225,1.4791;1.4879,.5504,2.3657;1.0145,1.3329,1.9518;-2.5661,-1.7314,1.3452;2.3993,.6069,2.0565;.11,.9963,-2.6248;.5366,.2761,-2.1399;-2.4879,.5112,-1.8354;-2.5141,-.4486,-1.7598;.1894,2.5248,1.2506;.6454,2.6672,.3938;-.6748,2.1299,1.0236;1.5685,2.8638,-1.1142;2.3449,2.3321,-.9112;1.0573,2.3038,-1.7268;-2.2533,1.2688,.707;-2.3665,1.0302,-.2495;-3.0269,1.7926,.9407; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.8524418642 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 2.049e-02 Time for diagonalization 0.014 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 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7808,-1.8094,-.0402;1.3972,-.72,-.6795;-.3588,-2.1876,-.7367;1.6911,-2.8549,.0351;.388,-1.424,1.3498;.8866,-.6005,1.7746;-.6252,-1.3298,1.5427;.3468,.8523,-3.5476;-1.5983,.6992,-2.1976;-2.0476,-1.1146,1.8746;-2.2206,-.2225,1.4791;1.4879,.5504,2.3657;1.0145,1.3329,1.9518;-2.5661,-1.7314,1.3452;2.3993,.6069,2.0565;.11,.9963,-2.6248;.5366,.2761,-2.1399;-2.4879,.5112,-1.8354;-2.5141,-.4486,-1.7598;.1894,2.5248,1.2506;.6454,2.6672,.3938;-.6748,2.1299,1.0236;1.5685,2.8638,-1.1142;2.3449,2.3321,-.9112;1.0573,2.3038,-1.7268;-2.2533,1.2688,.707;-2.3665,1.0302,-.2495;-3.0269,1.7926,.9407; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1982 GEPOL Volume 1266.2328 GEPOL Surface-area 944.0161 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31436437 940.85244186 -1875.16680623 -3169.37221658 1294.20541034 -0.08328954 -1862.84724610 928.53288173 2.00622647 56.000076584515 56.000076584515 112.000153169031 -59.255662743691 -5.084546486989 -64.340209230680 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8234 -681.6490 -681.5076 -531.0084 -530.8193 -530.5559 -530.5024 -530.4780 -530.2771 -530.1866 -529.9003 -192.2570 -35.7082 -34.4389 -34.3167 -31.3849 -30.8353 -30.6549 -30.4797 -30.2569 -30.1024 -29.9308 -29.6015 -17.7260 -17.2675 -16.5429 -16.3843 -16.2636 -16.1986 -16.0620 -15.9777 -15.9021 -15.8122 -15.3062 -15.0348 -13.5268 -13.3264 -13.1534 -12.9314 -12.8578 -12.5966 -12.5751 -12.3440 -12.1864 -12.1076 -11.9570 -11.6799 -11.5452 -11.2331 -10.4850 -10.4559 -10.3592 -10.2540 -10.1602 -10.0542 -9.8583 2.6924 3.6938 3.9780 4.7249 5.2134 5.3113 6.0588 6.3880 6.8638 7.2245 7.5211 7.8507 8.1464 8.5783 9.1551 9.3535 9.4704 9.7335 10.2172 10.4236 11.6068 13.1583 13.8593 14.9841 21.4893 22.5701 22.8112 23.0414 23.2819 23.6908 23.8439 24.4118 24.5280 24.8295 25.2177 25.5005 25.9904 26.1046 26.1596 26.7594 27.1440 27.2471 28.1444 28.2838 28.3213 28.7859 29.6128 29.9313 29.9944 30.4232 30.6643 31.1204 31.1453 31.6347 31.7062 31.9238 32.3780 32.4004 32.6495 33.0210 33.1384 33.3174 33.3825 33.5201 33.9084 34.1705 34.6503 35.0567 35.1324 35.3591 36.0514 36.3429 36.5687 36.6917 37.3764 37.5427 38.2594 38.5447 40.7386 41.4646 42.3462 44.9561 45.4704 45.7649 47.2536 47.5603 47.7246 47.8302 47.9786 48.0384 48.1155 48.1332 48.1725 48.3203 48.3864 48.5240 48.6192 48.6546 48.7505 48.8280 48.9861 49.0391 49.1621 49.3144 49.4650 49.7580 50.0841 51.0110 51.2199 51.5429 52.1149 52.6947 52.7970 52.9446 53.6939 53.9877 54.8534 55.5748 55.8245 60.5699 65.5141 66.5558 67.1627 67.7592 68.2554 68.6260 69.3369 69.4451 70.3209 70.6113 71.1837 72.8157 73.6351 74.3576 74.5267 75.1357 75.5968 75.9816 77.5593 81.0346 82.3025 87.7452 88.6219 88.9493 270.1746 687.7352 689.0409 690.9423 693.6959 694.2577 696.1667 696.8054 698.9701 890.1618 890.7273 898.7322 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710732 -0.409188 -0.399730 -0.389200 -0.820829 0.528735 0.524443 0.481576 0.469225 -0.902760 0.480351 -0.911188 0.477399 0.473758 0.474274 -0.871433 0.481725 -0.904337 0.462391 -0.946918 0.455044 0.459889 -0.902191 0.459853 0.461876 -0.895194 0.477842 0.473856 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2893 9.4092 9.3997 9.3892 8.8208 0.4713 0.4756 0.5184 0.5308 8.9028 0.5196 8.9112 0.5226 0.5262 0.5257 8.8714 0.5183 8.9043 0.5376 8.9469 0.5450 0.5401 8.9022 0.5401 0.5381 8.8952 0.5222 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7107 -0.4092 -0.3997 -0.3892 -0.8208 0.5287 0.5244 0.4816 0.4692 -0.9028 0.4804 -0.9112 0.4774 0.4738 0.4743 -0.8714 0.4817 -0.9043 0.4624 -0.9469 0.4550 0.4599 -0.9022 0.4599 0.4619 -0.8952 0.4778 0.4739 3.6540 0.9993 0.9995 1.0122 1.8050 0.7392 0.7471 0.7540 0.8005 1.6721 0.7935 1.6590 0.8010 0.7622 0.7610 1.7281 0.7757 1.6495 0.7735 1.6019 0.8202 0.8099 1.6431 0.7736 0.8066 1.7032 0.7963 0.7600 3.6540 0.9993 0.9995 1.0122 1.8050 0.7392 0.7471 0.7540 0.8005 1.6721 0.7935 1.6590 0.8010 0.7622 0.7610 1.7281 0.7757 1.6495 0.7735 1.6019 0.8202 0.8099 1.6431 0.7736 0.8066 1.7032 0.7963 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8841 0.9520 0.9854 0.7743 0.4768 0.4990 0.2567 0.2421 0.7533 0.1289 0.6722 0.6290 0.7588 0.1616 0.5961 0.7585 0.2021 0.6937 0.1174 0.7677 0.1764 0.6677 0.6849 0.1521 0.1241 0.7729 0.6894 0.6170 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011398531 -934.230265445117 -9.41474 8.01023 -1.40450 18.77471 -17.82748 0.94722 1.04976 -2.85903 -1.80927 2.47857 6.30003 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7804,-1.8103,-.0406;1.3968,-.7215,-.6814;-.3595,-2.1885,-.7366;1.6898,-2.8558,.0353;.3882,-1.4237,1.3495;.8863,-.5992,1.7729;-.625,-1.3307,1.544;.347,.8516,-3.546;-1.5975,.6982,-2.1965;-2.0477,-1.114,1.8734;-2.2201,-.2217,1.478;1.4879,.5505,2.3653;1.0151,1.3332,1.9512;-2.5653,-1.7308,1.3433;2.399,.6056,2.0551;.1106,.9962,-2.6232;.5364,.2759,-2.1378;-2.4874,.5098,-1.8353;-2.5132,-.4498,-1.7585;.1885,2.5251,1.2513;.6471,2.672,.3965;-.6736,2.128,1.0205;1.5677,2.8644,-1.1135;2.345,2.3335,-.9117;1.0564,2.3045,-1.726;-2.2535,1.2696,.7067;-2.3684,1.0292,-.2492;-3.0267,1.7938,.9412; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 940.8915706962 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 2.046e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7804,-1.8103,-.0406;1.3968,-.7215,-.6814;-.3595,-2.1885,-.7366;1.6898,-2.8558,.0353;.3882,-1.4237,1.3495;.8863,-.5992,1.7729;-.625,-1.3307,1.544;.347,.8516,-3.546;-1.5975,.6982,-2.1965;-2.0477,-1.114,1.8734;-2.2201,-.2217,1.478;1.4879,.5505,2.3653;1.0151,1.3332,1.9512;-2.5653,-1.7308,1.3433;2.399,.6056,2.0551;.1106,.9962,-2.6232;.5364,.2759,-2.1378;-2.4874,.5098,-1.8353;-2.5132,-.4498,-1.7585;.1885,2.5251,1.2513;.6471,2.672,.3965;-.6736,2.128,1.0205;1.5677,2.8644,-1.1135;2.345,2.3335,-.9117;1.0564,2.3045,-1.726;-2.2535,1.2696,.7067;-2.3684,1.0292,-.2492;-3.0267,1.7938,.9412; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1984 GEPOL Volume 1266.1205 GEPOL Surface-area 943.8552 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31449271 940.89157070 -1875.20606341 -3169.44927448 1294.24321107 -0.08323829 -1862.84941541 928.53492270 2.00622440 56.000074227443 56.000074227443 112.000148454886 -59.255570340401 -5.084572007698 -64.340142348098 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8207 -681.6485 -681.5123 -531.0039 -530.8235 -530.5603 -530.5064 -530.4794 -530.2828 -530.1940 -529.8996 -192.2555 -35.7093 -34.4374 -34.3203 -31.3832 -30.8369 -30.6567 -30.4806 -30.2583 -30.1038 -29.9319 -29.6014 -17.7252 -17.2651 -16.5457 -16.3879 -16.2659 -16.1998 -16.0636 -15.9792 -15.9041 -15.8141 -15.3073 -15.0351 -13.5262 -13.3258 -13.1553 -12.9316 -12.8584 -12.5979 -12.5761 -12.3435 -12.1875 -12.1088 -11.9569 -11.6806 -11.5457 -11.2324 -10.4859 -10.4561 -10.3604 -10.2550 -10.1627 -10.0559 -9.8573 2.6923 3.6932 3.9787 4.7243 5.2131 5.3119 6.0615 6.3880 6.8654 7.2238 7.5223 7.8522 8.1467 8.5796 9.1580 9.3575 9.4663 9.7356 10.2157 10.4241 11.6052 13.1656 13.8610 14.9854 21.4857 22.5727 22.8117 23.0458 23.2818 23.6919 23.8425 24.4070 24.5292 24.8260 25.2196 25.4983 25.9854 26.1048 26.1575 26.7548 27.1431 27.2456 28.1395 28.2857 28.3173 28.7865 29.6138 29.9316 29.9938 30.4215 30.6640 31.1238 31.1465 31.6380 31.7097 31.9241 32.3772 32.4020 32.6472 33.0216 33.1338 33.3134 33.3811 33.5224 33.9059 34.1711 34.6486 35.0572 35.1335 35.3598 36.0563 36.3452 36.5706 36.6930 37.3802 37.5460 38.2587 38.5440 40.7366 41.4631 42.3518 44.9504 45.4779 45.7687 47.2539 47.5609 47.7255 47.8304 47.9778 48.0381 48.1145 48.1307 48.1706 48.3209 48.3872 48.5219 48.6181 48.6538 48.7487 48.8278 48.9919 49.0398 49.1547 49.3125 49.4645 49.7599 50.0874 51.0125 51.2240 51.5441 52.1147 52.6947 52.7915 52.9424 53.6942 53.9900 54.8496 55.5771 55.8235 60.5660 65.5092 66.5647 67.1687 67.7620 68.2603 68.6276 69.3362 69.4443 70.3198 70.6178 71.1942 72.8275 73.6446 74.3587 74.5320 75.1308 75.5984 75.9785 77.5626 81.0408 82.3018 87.7456 88.6290 88.9537 270.1774 687.7362 689.0396 690.9457 693.6907 694.2611 696.1678 696.8020 698.9740 890.1621 890.7318 898.7327 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710637 -0.409249 -0.399766 -0.388863 -0.820956 0.528764 0.524428 0.481579 0.469227 -0.902800 0.480372 -0.911187 0.477423 0.473792 0.474302 -0.871550 0.481756 -0.904396 0.462413 -0.946925 0.454984 0.459933 -0.902226 0.459887 0.461883 -0.895194 0.477875 0.473857 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2894 9.4092 9.3998 9.3889 8.8210 0.4712 0.4756 0.5184 0.5308 8.9028 0.5196 8.9112 0.5226 0.5262 0.5257 8.8715 0.5182 8.9044 0.5376 8.9469 0.5450 0.5401 8.9022 0.5401 0.5381 8.8952 0.5221 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7106 -0.4092 -0.3998 -0.3889 -0.8210 0.5288 0.5244 0.4816 0.4692 -0.9028 0.4804 -0.9112 0.4774 0.4738 0.4743 -0.8715 0.4818 -0.9044 0.4624 -0.9469 0.4550 0.4599 -0.9022 0.4599 0.4619 -0.8952 0.4779 0.4739 3.6541 0.9993 0.9994 1.0127 1.8048 0.7391 0.7471 0.7539 0.8005 1.6721 0.7935 1.6590 0.8010 0.7622 0.7609 1.7280 0.7757 1.6494 0.7734 1.6019 0.8203 0.8099 1.6430 0.7735 0.8066 1.7033 0.7962 0.7600 3.6541 0.9993 0.9994 1.0127 1.8048 0.7391 0.7471 0.7539 0.8005 1.6721 0.7935 1.6590 0.8010 0.7622 0.7609 1.7280 0.7757 1.6494 0.7734 1.6019 0.8203 0.8099 1.6430 0.7735 0.8066 1.7033 0.7962 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8837 0.9519 0.9859 0.7743 0.4766 0.4990 0.2568 0.2422 0.7533 0.1290 0.6721 0.6289 0.7588 0.1617 0.5961 0.7584 0.2021 0.6934 0.1174 0.7677 0.1765 0.6677 0.6848 0.1521 0.1242 0.7728 0.6894 0.6169 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011399976 -934.230374888012 -9.40546 8.00744 -1.39803 18.78352 -17.83504 0.94848 1.05376 -2.86234 -1.80858 2.47488 6.29066 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7801,-1.8116,-.0416;1.4006,-.7239,-.6807;-.3593,-2.1869,-.7402;1.6863,-2.8601,.0354;.3869,-1.4238,1.3476;.8856,-.599,1.7706;-.6263,-1.3309,1.5425;.3478,.8492,-3.5401;-1.5971,.6934,-2.1938;-2.0487,-1.1128,1.8696;-2.2207,-.2196,1.4764;1.4891,.5495,2.3622;1.0154,1.3332,1.9509;-2.5662,-1.7281,1.3378;2.3991,.6043,2.0486;.1107,.994,-2.6177;.5383,.2756,-2.1314;-2.4868,.5048,-1.8324;-2.5115,-.4545,-1.7537;.1892,2.5263,1.2523;.6475,2.6743,.3977;-.6729,2.1298,1.0211;1.5653,2.8682,-1.1137;2.3444,2.3398,-.9125;1.0558,2.3069,-1.7261;-2.2533,1.2717,.707;-2.368,1.0294,-.2485;-3.0267,1.7959,.9405; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 941.0283785960 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 2.045e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7801,-1.8116,-.0416;1.4006,-.7239,-.6807;-.3593,-2.1869,-.7402;1.6863,-2.8601,.0354;.3869,-1.4238,1.3476;.8856,-.599,1.7706;-.6263,-1.3309,1.5425;.3478,.8492,-3.5401;-1.5971,.6934,-2.1938;-2.0487,-1.1128,1.8696;-2.2207,-.2196,1.4764;1.4891,.5495,2.3622;1.0154,1.3332,1.9509;-2.5662,-1.7281,1.3378;2.3991,.6043,2.0486;.1107,.994,-2.6177;.5383,.2756,-2.1314;-2.4868,.5048,-1.8324;-2.5115,-.4545,-1.7537;.1892,2.5263,1.2523;.6475,2.6743,.3977;-.6729,2.1298,1.0211;1.5653,2.8682,-1.1137;2.3444,2.3398,-.9125;1.0558,2.3069,-1.7261;-2.2533,1.2717,.707;-2.368,1.0294,-.2485;-3.0267,1.7959,.9405; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1983 GEPOL Volume 1265.8710 GEPOL Surface-area 943.3807 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31448781 941.02837860 -1875.34286641 -3169.71737316 1294.37450675 -0.08319032 -1862.85003451 928.53554670 2.00622372 56.000076838726 56.000076838726 112.000153677452 -59.255818104363 -5.084624998053 -64.340443102416 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8243 -681.6486 -681.5053 -531.0035 -530.8206 -530.5594 -530.5080 -530.4779 -530.2815 -530.1875 -529.9011 -192.2567 -35.7079 -34.4382 -34.3176 -31.3822 -30.8379 -30.6583 -30.4811 -30.2590 -30.1037 -29.9322 -29.6028 -17.7251 -17.2646 -16.5457 -16.3909 -16.2667 -16.1992 -16.0652 -15.9795 -15.9053 -15.8138 -15.3065 -15.0344 -13.5274 -13.3269 -13.1563 -12.9309 -12.8577 -12.5973 -12.5773 -12.3434 -12.1874 -12.1079 -11.9572 -11.6802 -11.5454 -11.2315 -10.4852 -10.4556 -10.3603 -10.2552 -10.1625 -10.0548 -9.8576 2.6931 3.6922 3.9821 4.7230 5.2157 5.3177 6.0668 6.3880 6.8657 7.2251 7.5211 7.8554 8.1488 8.5844 9.1585 9.3610 9.4669 9.7366 10.2164 10.4241 11.6088 13.1693 13.8576 14.9838 21.4799 22.5756 22.8137 23.0459 23.2790 23.6889 23.8401 24.4046 24.5251 24.8265 25.2190 25.4997 25.9844 26.1037 26.1598 26.7523 27.1450 27.2437 28.1368 28.2897 28.3194 28.7862 29.6162 29.9312 29.9913 30.4184 30.6644 31.1231 31.1549 31.6390 31.7175 31.9285 32.3783 32.4076 32.6488 33.0347 33.1341 33.3097 33.3753 33.5213 33.9090 34.1769 34.6539 35.0583 35.1337 35.3632 36.0659 36.3507 36.5694 36.7052 37.3820 37.5448 38.2604 38.5448 40.7389 41.4573 42.3562 44.9515 45.4776 45.7589 47.2570 47.5583 47.7260 47.8311 47.9784 48.0368 48.1125 48.1289 48.1700 48.3219 48.3883 48.5219 48.6169 48.6540 48.7499 48.8275 48.9879 49.0414 49.1544 49.3119 49.4671 49.7604 50.0874 51.0127 51.2254 51.5386 52.1192 52.6948 52.7906 52.9433 53.6946 53.9910 54.8475 55.5753 55.8175 60.5691 65.5032 66.5732 67.1733 67.7664 68.2716 68.6293 69.3294 69.4475 70.3202 70.6214 71.1921 72.8510 73.6429 74.3709 74.5458 75.1378 75.5984 75.9831 77.5759 81.0475 82.3093 87.7474 88.6299 88.9400 270.1736 687.7474 689.0447 690.9522 693.6943 694.2685 696.1753 696.7978 698.9741 890.1514 890.7350 898.7319 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710842 -0.409454 -0.399793 -0.388835 -0.821046 0.528787 0.524468 0.481547 0.469258 -0.902795 0.480348 -0.911114 0.477436 0.473814 0.474349 -0.871679 0.481790 -0.904422 0.462375 -0.946923 0.455027 0.459922 -0.902188 0.459873 0.461889 -0.895206 0.477869 0.473866 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2892 9.4095 9.3998 9.3888 8.8210 0.4712 0.4755 0.5185 0.5307 8.9028 0.5197 8.9111 0.5226 0.5262 0.5257 8.8717 0.5182 8.9044 0.5376 8.9469 0.5450 0.5401 8.9022 0.5401 0.5381 8.8952 0.5221 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7108 -0.4095 -0.3998 -0.3888 -0.8210 0.5288 0.5245 0.4815 0.4693 -0.9028 0.4803 -0.9111 0.4774 0.4738 0.4743 -0.8717 0.4818 -0.9044 0.4624 -0.9469 0.4550 0.4599 -0.9022 0.4599 0.4619 -0.8952 0.4779 0.4739 3.6538 0.9990 0.9994 1.0127 1.8047 0.7390 0.7471 0.7540 0.8005 1.6720 0.7936 1.6592 0.8010 0.7621 0.7609 1.7279 0.7758 1.6494 0.7735 1.6019 0.8202 0.8099 1.6431 0.7735 0.8066 1.7032 0.7962 0.7600 3.6538 0.9990 0.9994 1.0127 1.8047 0.7390 0.7471 0.7540 0.8005 1.6720 0.7936 1.6592 0.8010 0.7621 0.7609 1.7279 0.7758 1.6494 0.7735 1.6019 0.8202 0.8099 1.6431 0.7735 0.8066 1.7032 0.7962 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8832 0.9517 0.9859 0.7745 0.4764 0.4988 0.2569 0.2423 0.7533 0.1291 0.6720 0.6287 0.7587 0.1619 0.5961 0.7584 0.2021 0.6930 0.1174 0.7676 0.1766 0.6677 0.6849 0.1521 0.1241 0.7729 0.6894 0.6168 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011405460 -934.230341822908 -9.40270 8.00828 -1.39442 18.80083 -17.84470 0.95612 1.06270 -2.86880 -1.80610 2.47398 6.28836 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7794,-1.8123,-.0436;1.402,-.7248,-.6815;-.3599,-2.1855,-.7437;1.6838,-2.8621,.0338;.3855,-1.4235,1.3452;.8848,-.5992,1.7688;-.628,-1.3288,1.5385;.3487,.8472,-3.5361;-1.5945,.6884,-2.1899;-2.0493,-1.112,1.8685;-2.2216,-.2189,1.4752;1.4886,.5495,2.3595;1.017,1.3334,1.9463;-2.5672,-1.7271,1.3372;2.3995,.6031,2.0484;.1118,.9925,-2.6137;.5408,.2753,-2.127;-2.4852,.5007,-1.8303;-2.5104,-.4584,-1.7501;.1894,2.5279,1.2524;.647,2.6766,.3974;-.6726,2.1311,1.0214;1.5652,2.8712,-1.1141;2.3435,2.3422,-.9118;1.0539,2.3083,-1.7237;-2.2532,1.2728,.7075;-2.368,1.0301,-.2478;-3.0265,1.7972,.9411; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 941.1810576488 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 2.046e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7794,-1.8123,-.0436;1.402,-.7248,-.6815;-.3599,-2.1855,-.7437;1.6838,-2.8621,.0338;.3855,-1.4235,1.3452;.8848,-.5992,1.7688;-.628,-1.3288,1.5385;.3487,.8472,-3.5361;-1.5945,.6884,-2.1899;-2.0493,-1.112,1.8685;-2.2216,-.2189,1.4752;1.4886,.5495,2.3595;1.017,1.3334,1.9463;-2.5672,-1.7271,1.3372;2.3995,.6031,2.0484;.1118,.9925,-2.6137;.5408,.2753,-2.127;-2.4852,.5007,-1.8303;-2.5104,-.4584,-1.7501;.1894,2.5279,1.2524;.647,2.6766,.3974;-.6726,2.1311,1.0214;1.5652,2.8712,-1.1141;2.3435,2.3422,-.9118;1.0539,2.3083,-1.7237;-2.2532,1.2728,.7075;-2.368,1.0301,-.2478;-3.0265,1.7972,.9411; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1983 GEPOL Volume 1265.6972 GEPOL Surface-area 943.0453 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31453907 941.18105765 -1875.49559672 -3170.01182104 1294.51622431 -0.08322331 -1862.85087001 928.53633094 2.00622292 56.000080192335 56.000080192335 112.000160384670 -59.255938965394 -5.084670255482 -64.340609220876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8247 -681.6495 -681.5164 -531.0023 -530.8202 -530.5547 -530.5066 -530.4806 -530.2774 -530.1894 -529.8999 -192.2584 -35.7095 -34.4386 -34.3222 -31.3817 -30.8382 -30.6590 -30.4819 -30.2586 -30.1039 -29.9319 -29.6035 -17.7262 -17.2642 -16.5467 -16.3915 -16.2673 -16.2001 -16.0654 -15.9788 -15.9046 -15.8148 -15.3093 -15.0352 -13.5279 -13.3257 -13.1576 -12.9318 -12.8581 -12.5975 -12.5773 -12.3458 -12.1868 -12.1105 -11.9578 -11.6816 -11.5482 -11.2305 -10.4851 -10.4561 -10.3605 -10.2556 -10.1608 -10.0552 -9.8590 2.6940 3.6920 3.9849 4.7217 5.2163 5.3211 6.0713 6.3886 6.8657 7.2260 7.5206 7.8569 8.1510 8.5870 9.1599 9.3689 9.4668 9.7364 10.2204 10.4236 11.6097 13.1668 13.8591 14.9830 21.4812 22.5738 22.8133 23.0439 23.2791 23.6905 23.8422 24.4074 24.5255 24.8280 25.2190 25.4990 25.9823 26.1052 26.1605 26.7527 27.1456 27.2446 28.1357 28.2923 28.3189 28.7840 29.6161 29.9345 29.9892 30.4196 30.6667 31.1240 31.1603 31.6412 31.7176 31.9280 32.3815 32.4114 32.6530 33.0368 33.1351 33.3073 33.3793 33.5226 33.9099 34.1822 34.6576 35.0558 35.1293 35.3685 36.0703 36.3539 36.5677 36.7158 37.3801 37.5472 38.2634 38.5418 40.7455 41.4598 42.3634 44.9518 45.4752 45.7537 47.2578 47.5609 47.7239 47.8319 47.9808 48.0363 48.1096 48.1277 48.1696 48.3216 48.3893 48.5261 48.6179 48.6534 48.7493 48.8278 48.9847 49.0465 49.1565 49.3155 49.4727 49.7628 50.0877 51.0114 51.2263 51.5347 52.1231 52.6972 52.7875 52.9426 53.6917 53.9925 54.8521 55.5754 55.8139 60.5670 65.5006 66.5880 67.1881 67.7776 68.2891 68.6413 69.3421 69.4544 70.3241 70.6193 71.1899 72.8631 73.6508 74.3784 74.5515 75.1305 75.5950 75.9796 77.5807 81.0492 82.3107 87.7491 88.6288 88.9342 270.1720 687.7587 689.0516 690.9619 693.6981 694.2825 696.1797 696.8068 698.9811 890.1447 890.7332 898.7309 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711072 -0.409613 -0.399845 -0.388720 -0.821096 0.528803 0.524512 0.481524 0.469296 -0.902789 0.480372 -0.911128 0.477473 0.473797 0.474341 -0.871874 0.481876 -0.904501 0.462309 -0.946829 0.455025 0.459907 -0.902233 0.459867 0.461902 -0.895226 0.477887 0.473891 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2889 9.4096 9.3998 9.3887 8.8211 0.4712 0.4755 0.5185 0.5307 8.9028 0.5196 8.9111 0.5225 0.5262 0.5257 8.8719 0.5181 8.9045 0.5377 8.9468 0.5450 0.5401 8.9022 0.5401 0.5381 8.8952 0.5221 0.5261 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7111 -0.4096 -0.3998 -0.3887 -0.8211 0.5288 0.5245 0.4815 0.4693 -0.9028 0.4804 -0.9111 0.4775 0.4738 0.4743 -0.8719 0.4819 -0.9045 0.4623 -0.9468 0.4550 0.4599 -0.9022 0.4599 0.4619 -0.8952 0.4779 0.4739 3.6535 0.9989 0.9994 1.0129 1.8046 0.7390 0.7470 0.7540 0.8004 1.6720 0.7936 1.6591 0.8010 0.7622 0.7609 1.7277 0.7759 1.6493 0.7737 1.6020 0.8202 0.8099 1.6430 0.7735 0.8066 1.7032 0.7962 0.7600 3.6535 0.9989 0.9994 1.0129 1.8046 0.7390 0.7470 0.7540 0.8004 1.6720 0.7936 1.6591 0.8010 0.7622 0.7609 1.7277 0.7759 1.6493 0.7737 1.6020 0.8202 0.8099 1.6430 0.7735 0.8066 1.7032 0.7962 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8825 0.9516 0.9861 0.7747 0.4763 0.4986 0.2570 0.2424 0.7533 0.1292 0.6719 0.6286 0.7587 0.1621 0.5960 0.7584 0.2022 0.6925 0.1174 0.7676 0.1766 0.6678 0.6849 0.1520 0.1240 0.7729 0.6894 0.6168 0.7585 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 15 16 15 24 17 18 17 26 19 20 19 21 20 22 21 25 22 23 22 24 25 26 25 27 -0.011411715 -934.230352942857 -9.39703 8.00384 -1.39319 18.80426 -17.85022 0.95404 1.08394 -2.88071 -1.79677 2.46567 6.26724 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7794,-1.8123,-.0436;1.402,-.7248,-.6815;-.3599,-2.1855,-.7437;1.6838,-2.8621,.0338;.3855,-1.4235,1.3452;.8848,-.5992,1.7688;-.628,-1.3288,1.5385;.3487,.8472,-3.5361;-1.5945,.6884,-2.1899;-2.0493,-1.112,1.8685;-2.2216,-.2189,1.4752;1.4886,.5495,2.3595;1.017,1.3334,1.9463;-2.5672,-1.7271,1.3372;2.3995,.6031,2.0484;.1118,.9925,-2.6137;.5408,.2753,-2.127;-2.4852,.5007,-1.8303;-2.5104,-.4584,-1.7501;.1894,2.5279,1.2524;.647,2.6766,.3974;-.6726,2.1311,1.0214;1.5652,2.8712,-1.1141;2.3435,2.3422,-.9118;1.0539,2.3083,-1.7237;-2.2532,1.2728,.7075;-2.368,1.0301,-.2478;-3.0265,1.7972,.9411; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 941.1810576488 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 2.046e-02 Time for diagonalization 0.013 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 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7794,-1.8123,-.0436;1.402,-.7248,-.6815;-.3599,-2.1855,-.7437;1.6838,-2.8621,.0338;.3855,-1.4235,1.3452;.8848,-.5992,1.7688;-.628,-1.3288,1.5385;.3487,.8472,-3.5361;-1.5945,.6884,-2.1899;-2.0493,-1.112,1.8685;-2.2216,-.2189,1.4752;1.4886,.5495,2.3595;1.017,1.3334,1.9463;-2.5672,-1.7271,1.3372;2.3995,.6031,2.0484;.1118,.9925,-2.6137;.5408,.2753,-2.127;-2.4852,.5007,-1.8303;-2.5104,-.4584,-1.7501;.1894,2.5279,1.2524;.647,2.6766,.3974;-.6726,2.1311,1.0214;1.5652,2.8712,-1.1141;2.3435,2.3422,-.9118;1.0539,2.3083,-1.7237;-2.2532,1.2728,.7075;-2.368,1.0301,-.2478;-3.0265,1.7972,.9411; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1983 GEPOL Volume 1265.6972 GEPOL Surface-area 943.0453 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31454181 941.18105765 -1875.49559946 -3170.01208847 1294.51648901 -0.08320563 -1862.85077186 928.53623004 2.00622303 56.000080201994 56.000080201994 112.000160403988 -59.255948772424 -5.084671989127 -64.340620761550 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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