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:.7707,-1.4927,.842;2.1425,-1.6697,.9502;.3822,-1.6151,-.4936;.089,-2.4302,1.6168;.4352,-.1368,1.381;1.0386,.6484,1.0534;-.5719,.147,1.2571;.7212,1.3562,-2.4022;-3.5065,-2.19,1.5285;-1.9501,.4865,1.0683;-2.0922,.3738,.0951;1.8226,1.7842,.5788;1.1202,2.4346,.3365;-2.428,-.2624,1.4921;2.1605,1.4673,-.2825;-.1777,1.7298,-2.5005;-.2201,2.0804,-3.3961;-3.0082,-1.7548,2.228;-2.1692,-2.2284,2.2464;-.2419,3.3517,-.2477;-.2895,2.8822,-1.1041;-.9662,2.9788,.2658;2.3632,.7718,-1.9588;2.4424,-.1879,-1.9268;3.1084,1.0748,-2.4886;-2.1961,.1101,-1.5884;-1.4821,.6673,-1.9628;-1.8608,-.7895,-1.664; 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 937.8588766994 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 1.993e-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 0.011 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:.7707,-1.4927,.842;2.1425,-1.6697,.9502;.3822,-1.6151,-.4936;.089,-2.4302,1.6168;.4352,-.1368,1.381;1.0386,.6484,1.0534;-.5719,.147,1.2571;.7212,1.3562,-2.4022;-3.5065,-2.19,1.5285;-1.9501,.4865,1.0683;-2.0922,.3738,.0951;1.8226,1.7842,.5788;1.1202,2.4346,.3365;-2.428,-.2624,1.4921;2.1605,1.4673,-.2825;-.1777,1.7298,-2.5005;-.2201,2.0804,-3.3961;-3.0082,-1.7548,2.228;-2.1692,-2.2284,2.2464;-.2419,3.3517,-.2477;-.2895,2.8822,-1.1041;-.9662,2.9788,.2658;2.3632,.7718,-1.9588;2.4424,-.1879,-1.9268;3.1084,1.0748,-2.4886;-2.1961,.1101,-1.5884;-1.4821,.6673,-1.9628;-1.8608,-.7895,-1.664; 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 1997 GEPOL Volume 1278.4870 GEPOL Surface-area 955.1310 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -934.31200095 937.85887670 -1872.17087765 -3163.95923775 1291.78836011 -0.08814781 -1862.83372963 928.52172868 2.00623601 56.000056952017 56.000056952017 112.000113904033 -59.252415830868 -5.081741219438 -64.334157050306 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 -681.5906 -681.5218 -681.5148 -530.9287 -530.9136 -530.5680 -530.5410 -530.3135 -530.2656 -530.2159 -530.1980 -192.1204 -35.5911 -34.3002 -34.2276 -31.2694 -30.9092 -30.6019 -30.5204 -30.3576 -30.1154 -29.9498 -29.7290 -17.5372 -17.1124 -16.5421 -16.3855 -16.2379 -16.1023 -16.0503 -16.0324 -15.9237 -15.8270 -15.1983 -14.9193 -13.6257 -13.2321 -13.0166 -12.9277 -12.7544 -12.6198 -12.5126 -12.3971 -12.2328 -12.0600 -11.8559 -11.6556 -11.4417 -11.2104 -10.6749 -10.3950 -10.3333 -10.2695 -10.1213 -10.0420 -10.0381 2.6658 3.4631 4.1156 4.5957 4.9251 5.7483 5.9630 6.2233 6.6983 7.1521 7.6446 7.8330 8.3076 8.5643 8.6624 8.8786 9.1866 9.7003 10.3566 10.7594 11.6509 13.0533 13.9101 15.0047 21.5454 22.2055 22.8550 23.1460 23.4352 23.5941 23.9375 24.0927 24.8582 25.1382 25.2926 25.6188 25.8354 26.1814 26.5325 26.7586 27.3935 27.4463 27.7842 28.0717 28.3481 29.1172 29.3315 29.7943 29.8674 30.1713 30.2738 30.8634 30.9814 31.3171 31.5583 31.9043 32.2228 32.3173 32.6569 32.8665 33.1337 33.4280 33.6426 34.0553 34.3857 34.5561 34.6722 35.0748 35.2301 35.6241 36.3751 36.7022 37.1217 37.3559 37.5001 38.0153 38.4576 38.9627 40.2926 41.1047 42.0615 45.0544 45.9986 46.2332 46.6268 47.6950 47.7987 47.8497 47.8977 47.9574 48.0562 48.1476 48.1842 48.2063 48.3615 48.3757 48.5458 48.5681 48.6244 48.6815 48.7120 48.9654 49.0661 49.1919 49.2672 49.2764 49.7360 50.6966 51.2543 52.0582 52.4985 52.6310 53.1370 53.5162 54.1839 54.4276 54.9864 55.7201 57.3091 60.7083 65.0625 65.1743 66.8021 67.3223 67.7280 68.3853 69.0686 69.4809 69.7806 70.3954 71.8444 72.6144 72.7742 73.3713 73.9754 74.4838 75.2585 75.8316 77.3162 80.7648 82.8303 88.0612 89.0185 89.0929 270.4124 685.9746 688.8267 691.2128 692.2540 693.4026 695.5373 697.1851 699.3900 890.6800 891.2815 899.3166 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 0.697036 -0.397988 -0.404477 -0.399647 -0.825587 0.520971 0.520639 0.478902 0.471428 -0.940416 0.468710 -0.932827 0.463912 0.467494 0.471269 -0.886861 0.476366 -0.872951 0.466759 -0.905791 0.463952 0.458617 -0.850894 0.486641 0.486489 -0.909861 0.468592 0.459523 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 4.3030 9.3980 9.4045 9.3996 8.8256 0.4790 0.4794 0.5211 0.5286 8.9404 0.5313 8.9328 0.5361 0.5325 0.5287 8.8869 0.5236 8.8730 0.5332 8.9058 0.5360 0.5414 8.8509 0.5134 0.5135 8.9099 0.5314 0.5405 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 0.6970 -0.3980 -0.4045 -0.3996 -0.8256 0.5210 0.5206 0.4789 0.4714 -0.9404 0.4687 -0.9328 0.4639 0.4675 0.4713 -0.8869 0.4764 -0.8730 0.4668 -0.9058 0.4640 0.4586 -0.8509 0.4866 0.4865 -0.9099 0.4686 0.4595 3.6769 0.9977 0.9974 1.0004 1.7994 0.7499 0.7479 0.7891 0.7624 1.6324 0.8084 1.6394 0.8131 0.8064 0.7969 1.7089 0.7583 1.6800 0.7795 1.6435 0.8057 0.7794 1.7517 0.7498 0.7485 1.6409 0.8020 0.7786 3.6769 0.9977 0.9974 1.0004 1.7994 0.7499 0.7479 0.7891 0.7624 1.6324 0.8084 1.6394 0.8131 0.8064 0.7969 1.7089 0.7583 1.6800 0.7795 1.6435 0.8057 0.7794 1.7517 0.7498 0.7485 1.6409 0.8020 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9625 0.9420 0.9357 0.7720 0.4890 0.4788 0.2555 0.2630 0.6605 0.1233 0.7640 0.6355 0.6557 0.1696 0.6481 0.6792 0.1644 0.1497 0.1153 0.7568 0.1246 0.1308 0.7456 0.6796 0.7678 0.7410 0.7471 0.6700 0.7665 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011658479 -934.230025236497 -8.04654 8.13743 0.09089 17.01864 -16.28177 0.73687 -10.45557 6.01947 -4.43609 4.49779 11.43248 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:.771,-1.4923,.8428;2.1414,-1.672,.9582;.3889,-1.6138,-.4948;.0833,-2.4289,1.614;.4351,-.1368,1.3812;1.0386,.6491,1.0556;-.5721,.1468,1.2573;.7198,1.3557,-2.403;-3.5037,-2.1917,1.5272;-1.9498,.4867,1.0661;-2.0929,.3711,.0934;1.823,1.7842,.5785;1.1212,2.4355,.3369;-2.4271,-.2613,1.4925;2.1596,1.4679,-.2831;-.1784,1.7316,-2.5007;-.2217,2.082,-3.3961;-3.0065,-1.7558,2.227;-2.1676,-2.2295,2.2471;-.2399,3.3527,-.2478;-.2886,2.8841,-1.1044;-.9636,2.9791,.2658;2.3597,.7718,-1.9591;2.4342,-.1882,-1.9266;3.1072,1.0694,-2.4888;-2.1964,.1074,-1.5899;-1.4866,.6708,-1.9626;-1.8517,-.7882,-1.6627; 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 937.9376778005 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 1.995e-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 0.026 sec Total time needed 0.041 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:.771,-1.4923,.8428;2.1414,-1.672,.9582;.3889,-1.6138,-.4948;.0833,-2.4289,1.614;.4351,-.1368,1.3812;1.0386,.6491,1.0556;-.5721,.1468,1.2573;.7198,1.3557,-2.403;-3.5037,-2.1917,1.5272;-1.9498,.4867,1.0661;-2.0929,.3711,.0934;1.823,1.7842,.5785;1.1212,2.4355,.3369;-2.4271,-.2613,1.4925;2.1596,1.4679,-.2831;-.1784,1.7316,-2.5007;-.2217,2.082,-3.3961;-3.0065,-1.7558,2.227;-2.1676,-2.2295,2.2471;-.2399,3.3527,-.2478;-.2886,2.8841,-1.1044;-.9636,2.9791,.2658;2.3597,.7718,-1.9591;2.4342,-.1882,-1.9266;3.1072,1.0694,-2.4888;-2.1964,.1074,-1.5899;-1.4866,.6708,-1.9626;-1.8517,-.7882,-1.6627; 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 1995 GEPOL Volume 1278.3426 GEPOL Surface-area 954.5846 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31205363 937.93767780 -1872.24973143 -3164.10468542 1291.85495399 -0.08798233 -1862.83825661 928.52620298 2.00623122 56.000057046792 56.000057046792 112.000114093585 -59.252952127709 -5.081798124933 -64.334750252642 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 -681.5900 -681.5265 -681.5163 -530.9301 -530.9127 -530.5650 -530.5380 -530.3144 -530.2692 -530.2158 -530.1945 -192.1200 -35.5931 -34.3011 -34.2301 -31.2706 -30.9115 -30.6015 -30.5193 -30.3599 -30.1180 -29.9522 -29.7316 -17.5408 -17.1142 -16.5418 -16.3836 -16.2365 -16.1022 -16.0504 -16.0337 -15.9251 -15.8287 -15.1996 -14.9208 -13.6289 -13.2335 -13.0186 -12.9287 -12.7553 -12.6210 -12.5144 -12.3973 -12.2366 -12.0612 -11.8566 -11.6566 -11.4432 -11.2124 -10.6753 -10.3930 -10.3321 -10.2685 -10.1219 -10.0419 -10.0403 2.6667 3.4670 4.1181 4.5967 4.9264 5.7497 5.9659 6.2258 6.6987 7.1553 7.6446 7.8413 8.3066 8.5700 8.6645 8.8761 9.1901 9.6950 10.3576 10.7547 11.6577 13.0556 13.9096 15.0066 21.5464 22.2030 22.8518 23.1461 23.4359 23.5835 23.9319 24.0900 24.8615 25.1395 25.2942 25.6216 25.8281 26.1802 26.5353 26.7720 27.3947 27.4446 27.7904 28.0711 28.3551 29.1180 29.3373 29.7965 29.8695 30.1729 30.2710 30.8634 30.9785 31.3196 31.5539 31.9044 32.2174 32.3051 32.6561 32.8677 33.1356 33.4384 33.6340 34.0652 34.3961 34.5563 34.6704 35.0874 35.2268 35.6183 36.3831 36.7009 37.1344 37.3610 37.5119 38.0538 38.4615 38.9629 40.2975 41.1098 42.0832 45.0563 45.9975 46.2434 46.6386 47.6940 47.7992 47.8422 47.8995 47.9541 48.0532 48.1498 48.1841 48.2021 48.3601 48.3757 48.5451 48.5678 48.6229 48.6819 48.7118 48.9643 49.0643 49.1906 49.2625 49.2797 49.7331 50.6930 51.2518 52.0550 52.4984 52.6370 53.1412 53.5155 54.1763 54.4271 54.9851 55.7038 57.3109 60.7219 65.0642 65.1819 66.8064 67.3238 67.7283 68.3730 69.0749 69.4693 69.7829 70.4024 71.8316 72.6165 72.7736 73.3797 73.9831 74.5043 75.2676 75.8266 77.3174 80.7675 82.8362 88.0662 89.0253 89.0942 270.4226 685.9784 688.8315 691.2223 692.2561 693.3976 695.5352 697.1755 699.3795 890.6815 891.2765 899.3169 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 0.696861 -0.397519 -0.404463 -0.399892 -0.825279 0.520998 0.520709 0.478920 0.471382 -0.940340 0.468684 -0.932934 0.463929 0.467517 0.471258 -0.887057 0.476268 -0.873091 0.466688 -0.905771 0.463950 0.458600 -0.850856 0.486581 0.486526 -0.909687 0.468488 0.459527 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 4.3031 9.3975 9.4045 9.3999 8.8253 0.4790 0.4793 0.5211 0.5286 8.9403 0.5313 8.9329 0.5361 0.5325 0.5287 8.8871 0.5237 8.8731 0.5333 8.9058 0.5361 0.5414 8.8509 0.5134 0.5135 8.9097 0.5315 0.5405 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 0.6969 -0.3975 -0.4045 -0.3999 -0.8253 0.5210 0.5207 0.4789 0.4714 -0.9403 0.4687 -0.9329 0.4639 0.4675 0.4713 -0.8871 0.4763 -0.8731 0.4667 -0.9058 0.4639 0.4586 -0.8509 0.4866 0.4865 -0.9097 0.4685 0.4595 3.6769 0.9983 0.9974 1.0001 1.7998 0.7500 0.7478 0.7891 0.7624 1.6325 0.8085 1.6393 0.8131 0.8064 0.7970 1.7085 0.7584 1.6798 0.7797 1.6435 0.8058 0.7794 1.7519 0.7499 0.7485 1.6412 0.8022 0.7787 3.6769 0.9983 0.9974 1.0001 1.7998 0.7500 0.7478 0.7891 0.7624 1.6325 0.8085 1.6393 0.8131 0.8064 0.7970 1.7085 0.7584 1.6798 0.7797 1.6435 0.8058 0.7794 1.7519 0.7499 0.7485 1.6412 0.8022 0.7787 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9632 0.9416 0.9350 0.7724 0.4892 0.4788 0.2553 0.2630 0.6602 0.1235 0.7640 0.6355 0.6559 0.1697 0.6481 0.6792 0.1645 0.1495 0.1152 0.7568 0.1247 0.1306 0.7454 0.6796 0.7678 0.7410 0.7471 0.6704 0.7664 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011660467 -934.230024707881 -8.04620 8.13919 0.09299 17.01781 -16.28013 0.73768 -10.45885 6.03082 -4.42803 4.49002 11.41272 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:.77,-1.4918,.8458;2.1382,-1.677,.971;.3969,-1.613,-.4945;.0727,-2.4249,1.6134;.4355,-.1354,1.3808;1.0389,.6495,1.0533;-.5716,.148,1.2563;.719,1.3606,-2.4049;-3.4996,-2.1958,1.5267;-1.9499,.4857,1.0654;-2.0911,.3742,.092;1.8241,1.7855,.5794;1.1225,2.4368,.3373;-2.4267,-.265,1.4873;2.1596,1.4686,-.2821;-.1798,1.7358,-2.5018;-.2254,2.086,-3.397;-3.0031,-1.7593,2.2265;-2.163,-2.231,2.2451;-.2366,3.3551,-.2474;-.2855,2.887,-1.1042;-.9602,2.9807,.2658;2.3529,.7707,-1.959;2.4218,-.1898,-1.9264;3.102,1.0621,-2.4902;-2.1939,.1053,-1.5904;-1.4843,.6684,-1.9623;-1.8472,-.7894,-1.6619; 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 938.0596891979 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 1.990e-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:.77,-1.4918,.8458;2.1382,-1.677,.971;.3969,-1.613,-.4945;.0727,-2.4249,1.6134;.4355,-.1354,1.3808;1.0389,.6495,1.0533;-.5716,.148,1.2563;.719,1.3606,-2.4049;-3.4996,-2.1958,1.5267;-1.9499,.4857,1.0654;-2.0911,.3742,.092;1.8241,1.7855,.5794;1.1225,2.4368,.3373;-2.4267,-.265,1.4873;2.1596,1.4686,-.2821;-.1798,1.7358,-2.5018;-.2254,2.086,-3.397;-3.0031,-1.7593,2.2265;-2.163,-2.231,2.2451;-.2366,3.3551,-.2474;-.2855,2.887,-1.1042;-.9602,2.9807,.2658;2.3529,.7707,-1.959;2.4218,-.1898,-1.9264;3.102,1.0621,-2.4902;-2.1939,.1053,-1.5904;-1.4843,.6684,-1.9623;-1.8472,-.7894,-1.6619; 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 1997 GEPOL Volume 1277.7573 GEPOL Surface-area 953.5510 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31216042 938.05968920 -1872.37184962 -3164.32717347 1291.95532385 -0.08803479 -1862.84197907 928.52981865 2.00622742 56.000051855881 56.000051855881 112.000103711761 -59.253362685591 -5.081880247222 -64.335242932813 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 -681.5931 -681.5271 -681.5195 -530.9326 -530.9158 -530.5594 -530.5352 -530.3132 -530.2700 -530.2166 -530.1965 -192.1211 -35.5958 -34.3047 -34.2315 -31.2760 -30.9139 -30.6013 -30.5173 -30.3625 -30.1207 -29.9546 -29.7346 -17.5462 -17.1191 -16.5390 -16.3838 -16.2372 -16.1000 -16.0509 -16.0318 -15.9250 -15.8305 -15.2017 -14.9232 -13.6295 -13.2355 -13.0180 -12.9301 -12.7570 -12.6224 -12.5171 -12.4012 -12.2409 -12.0636 -11.8584 -11.6597 -11.4456 -11.2147 -10.6762 -10.3911 -10.3323 -10.2705 -10.1233 -10.0433 -10.0408 2.6671 3.4730 4.1210 4.5968 4.9265 5.7511 5.9710 6.2275 6.7000 7.1595 7.6485 7.8482 8.3085 8.5736 8.6666 8.8814 9.1916 9.6970 10.3555 10.7572 11.6644 13.0557 13.9063 15.0079 21.5392 22.2030 22.8492 23.1557 23.4433 23.5702 23.9220 24.0948 24.8554 25.1409 25.2984 25.6226 25.8278 26.1811 26.5399 26.7835 27.3928 27.4549 27.7955 28.0660 28.3571 29.1157 29.3427 29.8062 29.8774 30.1726 30.2727 30.8634 30.9748 31.3288 31.5525 31.9068 32.2182 32.2976 32.6528 32.8623 33.1428 33.4550 33.6314 34.0704 34.4121 34.5444 34.6727 35.0985 35.2197 35.6121 36.3966 36.7016 37.1328 37.3573 37.5293 38.0698 38.4703 38.9791 40.3369 41.1318 42.0932 45.0604 45.9978 46.2503 46.6558 47.6868 47.8059 47.8345 47.8996 47.9516 48.0500 48.1517 48.1830 48.1985 48.3588 48.3750 48.5439 48.5673 48.6204 48.6811 48.7120 48.9622 49.0629 49.1881 49.2619 49.2857 49.7284 50.6861 51.2529 52.0614 52.4921 52.6461 53.1511 53.5099 54.1631 54.4262 54.9842 55.6958 57.3147 60.7416 65.0632 65.2078 66.8205 67.3217 67.7334 68.3819 69.1039 69.4685 69.7820 70.4010 71.8243 72.6144 72.7676 73.4021 73.9975 74.5020 75.2668 75.8124 77.3224 80.7632 82.8496 88.0710 89.0368 89.0905 270.4344 685.9823 688.8475 691.2411 692.2611 693.4102 695.5351 697.1841 699.3846 890.6831 891.2697 899.3197 -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 0.696589 -0.396822 -0.404552 -0.400249 -0.824816 0.520984 0.520781 0.478973 0.471302 -0.940277 0.468746 -0.932808 0.463917 0.467393 0.471222 -0.887263 0.476168 -0.873384 0.466573 -0.905709 0.463899 0.458658 -0.850790 0.486525 0.486551 -0.909556 0.468393 0.459555 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 4.3034 9.3968 9.4046 9.4002 8.8248 0.4790 0.4792 0.5210 0.5287 8.9403 0.5313 8.9328 0.5361 0.5326 0.5288 8.8873 0.5238 8.8734 0.5334 8.9057 0.5361 0.5413 8.8508 0.5135 0.5134 8.9096 0.5316 0.5404 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 0.6966 -0.3968 -0.4046 -0.4002 -0.8248 0.5210 0.5208 0.4790 0.4713 -0.9403 0.4687 -0.9328 0.4639 0.4674 0.4712 -0.8873 0.4762 -0.8734 0.4666 -0.9057 0.4639 0.4587 -0.8508 0.4865 0.4866 -0.9096 0.4684 0.4596 3.6772 0.9992 0.9973 0.9997 1.8002 0.7500 0.7478 0.7890 0.7625 1.6325 0.8084 1.6395 0.8131 0.8065 0.7969 1.7082 0.7585 1.6794 0.7802 1.6437 0.8059 0.7792 1.7521 0.7500 0.7485 1.6414 0.8023 0.7786 3.6772 0.9992 0.9973 0.9997 1.8002 0.7500 0.7478 0.7890 0.7625 1.6325 0.8084 1.6395 0.8131 0.8065 0.7969 1.7082 0.7585 1.6794 0.7802 1.6437 0.8059 0.7792 1.7521 0.7500 0.7485 1.6414 0.8023 0.7786 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9644 0.9412 0.9335 0.7732 0.4890 0.4787 0.2555 0.2630 0.6597 0.1240 0.7641 0.6355 0.6560 0.1697 0.6479 0.6795 0.1647 0.1496 0.1150 0.7569 0.1249 0.1306 0.7449 0.6795 0.7678 0.7409 0.7471 0.6706 0.7664 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 22 15 16 15 20 15 26 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011664837 -934.230029819882 -8.03182 8.12979 0.09797 17.01479 -16.27895 0.73584 -10.49839 6.05633 -4.44206 4.50366 11.44740 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:.77,-1.4918,.8458;2.1382,-1.677,.971;.3969,-1.613,-.4945;.0727,-2.4249,1.6134;.4355,-.1354,1.3808;1.0389,.6495,1.0533;-.5716,.148,1.2563;.719,1.3606,-2.4049;-3.4996,-2.1958,1.5267;-1.9499,.4857,1.0654;-2.0911,.3742,.092;1.8241,1.7855,.5794;1.1225,2.4368,.3373;-2.4267,-.265,1.4873;2.1596,1.4686,-.2821;-.1798,1.7358,-2.5018;-.2254,2.086,-3.397;-3.0031,-1.7593,2.2265;-2.163,-2.231,2.2451;-.2366,3.3551,-.2474;-.2855,2.887,-1.1042;-.9602,2.9807,.2658;2.3529,.7707,-1.959;2.4218,-.1898,-1.9264;3.102,1.0621,-2.4902;-2.1939,.1053,-1.5904;-1.4843,.6684,-1.9623;-1.8472,-.7894,-1.6619; 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 938.0596891979 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 1.990e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.77,-1.4918,.8458;2.1382,-1.677,.971;.3969,-1.613,-.4945;.0727,-2.4249,1.6134;.4355,-.1354,1.3808;1.0389,.6495,1.0533;-.5716,.148,1.2563;.719,1.3606,-2.4049;-3.4996,-2.1958,1.5267;-1.9499,.4857,1.0654;-2.0911,.3742,.092;1.8241,1.7855,.5794;1.1225,2.4368,.3373;-2.4267,-.265,1.4873;2.1596,1.4686,-.2821;-.1798,1.7358,-2.5018;-.2254,2.086,-3.397;-3.0031,-1.7593,2.2265;-2.163,-2.231,2.2451;-.2366,3.3551,-.2474;-.2855,2.887,-1.1042;-.9602,2.9807,.2658;2.3529,.7707,-1.959;2.4218,-.1898,-1.9264;3.102,1.0621,-2.4902;-2.1939,.1053,-1.5904;-1.4843,.6684,-1.9623;-1.8472,-.7894,-1.6619; 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 1997 GEPOL Volume 1277.7573 GEPOL Surface-area 953.5510 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31215642 938.05968920 -1872.37184562 -3164.32670448 1291.95485886 -0.08803468 -1862.84169783 928.52954142 2.00622771 56.000051857485 56.000051857485 112.000103714971 -59.253355121368 -5.081879949735 -64.335235071103 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 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68.3824 69.1040 69.4689 69.7822 70.4012 71.8246 72.6144 72.7675 73.4021 73.9977 74.5025 75.2665 75.8127 77.3228 80.7636 82.8502 88.0714 89.0373 89.0911 270.4355 685.9821 688.8474 691.2413 692.2617 693.4101 695.5355 697.1840 699.3856 890.6831 891.2708 899.3201 -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 0.696608 -0.396813 -0.404576 -0.400255 -0.824781 0.520981 0.520777 0.478984 0.471294 -0.940282 0.468752 -0.932822 0.463926 0.467377 0.471226 -0.887293 0.476177 -0.873398 0.466582 -0.905706 0.463900 0.458659 -0.850800 0.486537 0.486544 -0.909513 0.468380 0.459538 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 4.3034 9.3968 9.4046 9.4003 8.8248 0.4790 0.4792 0.5210 0.5287 8.9403 0.5312 8.9328 0.5361 0.5326 0.5288 8.8873 0.5238 8.8734 0.5334 8.9057 0.5361 0.5413 8.8508 0.5135 0.5135 8.9095 0.5316 0.5405 5.0000 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