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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2267,-1.4986,-.72;.9842,-2.5597,-1.1852;-.4336,-.8762,-1.7807;-.7151,-1.9621,.2168;1.1218,-.5388,-.0157;.6435,.2196,.5969;1.8204,-.0621,-.6006;.435,.5708,4.3231;.7581,2.9297,-1.4284;.373,-2.4164,2.1941;2.8077,.7793,-1.3665;2.4246,1.6888,-1.2578;.0993,1.1993,1.3505;-.7773,1.4257,.9579;2.7071,.5745,-2.3026;-.0657,.8433,2.2636;1.6141,3.1442,-.9886;1.4128,3.0995,-.0476;-.2095,.127,3.7619;.204,-.7373,3.5495;.9584,-2.2208,2.9346;1.7538,-1.8808,2.5094;-3.4009,-.6196,-.3282;-3.4091,-.7225,-1.2864;-2.6934,-1.2079,-.0376;-2.1913,1.7625,.0614;-2.6817,.9171,-.0782;-2.815,2.3739,.4668;-.714,2.4,-2.1724;-.4716,1.5179,-2.4724;-1.2996,2.2348,-1.4057; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.9592575020 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 1.757e-02 Time for diagonalization 0.016 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 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2267,-1.4986,-.72;.9842,-2.5597,-1.1852;-.4336,-.8762,-1.7807;-.7151,-1.9621,.2168;1.1218,-.5388,-.0157;.6435,.2196,.5969;1.8204,-.0621,-.6006;.435,.5708,4.3231;.7581,2.9297,-1.4284;.373,-2.4164,2.1941;2.8077,.7793,-1.3665;2.4246,1.6888,-1.2578;.0993,1.1993,1.3505;-.7773,1.4257,.9579;2.7071,.5745,-2.3026;-.0657,.8433,2.2636;1.6141,3.1442,-.9886;1.4128,3.0995,-.0476;-.2095,.127,3.7619;.204,-.7373,3.5495;.9584,-2.2208,2.9346;1.7538,-1.8808,2.5094;-3.4009,-.6196,-.3282;-3.4091,-.7225,-1.2864;-2.6934,-1.2079,-.0376;-2.1913,1.7625,.0614;-2.6817,.9171,-.0782;-2.815,2.3739,.4668;-.714,2.4,-2.1724;-.4716,1.5179,-2.4724;-1.2996,2.2348,-1.4057; 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 2220 GEPOL Volume 1389.8295 GEPOL Surface-area 1041.6605 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59890106 1077.95925750 -2088.55815857 -3547.69420004 1459.13604147 -0.08142979 -2014.92976925 1004.33086818 2.00624100 60.999959653709 60.999959653709 121.999919307417 -64.262994119971 -5.528285904998 -69.791280024970 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8393 -681.6184 -681.5637 -530.8971 -530.5901 -530.5340 -530.5339 -530.4470 -530.3765 -530.2346 -530.1550 -530.1355 -192.2183 -35.6950 -34.4219 -34.3226 -31.2785 -30.7490 -30.6116 -30.4876 -30.3986 -30.1782 -30.0704 -29.8681 -29.7094 -17.6750 -17.1154 -16.4692 -16.2912 -16.2341 -16.1835 -16.1267 -16.0217 -15.9361 -15.9043 -15.8317 -15.2861 -15.0251 -13.6391 -13.2286 -13.1671 -13.0419 -12.8508 -12.7130 -12.4974 -12.4188 -12.2846 -12.1604 -12.1046 -11.9523 -11.6360 -11.5628 -11.1851 -10.3981 -10.3802 -10.3613 -10.3318 -10.2216 -10.1122 -10.0598 -9.9495 2.6920 3.5141 3.7902 4.4427 4.9387 5.0115 5.3249 5.8706 6.4415 6.8224 6.9504 7.6408 7.8592 8.2902 8.5218 8.6906 9.0210 9.1632 9.7602 10.0301 10.3481 11.2395 11.7953 13.3195 13.9185 15.0704 21.5687 22.2211 22.7158 22.9301 23.3686 23.4081 23.6992 23.8284 24.2904 24.4157 24.6797 25.2012 25.4351 25.5123 25.8303 26.1138 26.3547 26.8594 27.2781 27.5158 27.7944 27.9142 28.2399 28.7368 28.9238 29.0461 29.4561 30.0727 30.1423 30.6026 30.7894 31.0779 31.3580 31.4934 31.6773 31.7954 32.0372 32.4699 32.5916 32.6582 32.7182 33.0518 33.5791 33.7780 33.9982 34.2968 34.3928 34.8250 35.1690 35.5749 36.0804 36.8195 36.9204 37.2101 37.4255 37.9759 38.8695 38.9464 40.0165 41.4493 41.7826 42.5659 45.2128 45.8358 46.2878 47.0035 47.5712 47.6538 47.8086 47.9762 48.0995 48.1113 48.1898 48.2086 48.2364 48.2852 48.3960 48.4240 48.4567 48.5839 48.6653 48.7154 48.7342 48.8393 48.8548 48.9523 49.0886 49.1688 49.2999 49.4221 49.5436 50.5347 51.0419 51.7949 52.3034 52.6117 52.9183 53.2291 53.5072 53.8259 54.2748 54.7198 55.4599 57.2515 61.0850 65.2438 65.7373 66.4668 67.5660 67.8584 68.4783 68.7003 68.8267 69.3425 69.6940 70.2412 72.4625 72.6108 72.9418 74.1483 74.4494 74.8410 74.9474 75.0577 76.1120 77.3096 81.5391 83.1349 88.4076 88.8690 89.2817 270.3144 687.0426 688.4193 690.0830 692.2791 693.1593 694.4533 695.8471 697.0828 699.6797 890.6203 891.3219 899.6137 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706803 -0.386227 -0.400962 -0.413125 -0.825926 0.528817 0.521490 0.464030 0.461640 0.471172 -0.907653 0.470960 -0.946813 0.481420 0.472231 0.474138 -0.913705 0.454476 -0.905642 0.463747 -0.877044 0.468578 -0.878179 0.471697 0.472106 -0.893082 0.478280 0.476784 -0.911927 0.455686 0.466230 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2932 9.3862 9.4010 9.4131 8.8259 0.4712 0.4785 0.5360 0.5384 0.5288 8.9077 0.5290 8.9468 0.5186 0.5278 0.5259 8.9137 0.5455 8.9056 0.5363 8.8770 0.5314 8.8782 0.5283 0.5279 8.8931 0.5217 0.5232 8.9119 0.5443 0.5338 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7068 -0.3862 -0.4010 -0.4131 -0.8259 0.5288 0.5215 0.4640 0.4616 0.4712 -0.9077 0.4710 -0.9468 0.4814 0.4722 0.4741 -0.9137 0.4545 -0.9056 0.4637 -0.8770 0.4686 -0.8782 0.4717 0.4721 -0.8931 0.4783 0.4768 -0.9119 0.4557 0.4662 3.6632 1.0176 1.0031 0.9896 1.8009 0.7330 0.7506 0.7690 0.8139 0.7770 1.6595 0.8064 1.6271 0.7929 0.7622 0.8054 1.6342 0.7852 1.6468 0.8084 1.6756 0.7682 1.6811 0.7633 0.7815 1.7063 0.7945 0.7580 1.6355 0.7863 0.8046 3.6632 1.0176 1.0031 0.9896 1.8009 0.7330 0.7506 0.7690 0.8139 0.7770 1.6595 0.8064 1.6271 0.7929 0.7622 0.8054 1.6342 0.7852 1.6468 0.8084 1.6756 0.7682 1.6811 0.7633 0.7815 1.7063 0.7945 0.7580 1.6355 0.7863 0.8046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9890 0.9401 0.8634 0.7806 0.4376 0.5147 0.2869 0.2284 0.7702 0.6532 0.1603 0.7387 0.6264 0.7613 0.1779 0.6358 0.6180 0.1514 0.1834 0.7675 0.6640 0.1444 0.7617 0.7620 0.7268 0.1610 0.6308 0.7557 0.1280 0.7634 0.6754 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013058697 -1010.510786856711 -1.53641 0.62365 -0.91275 17.52066 -16.09383 1.42683 8.84642 -7.87280 0.97362 1.95369 4.96589 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2283,-1.4959,-.72;.9859,-2.5566,-1.1882;-.4333,-.873,-1.78;-.7124,-1.9616,.2165;1.1228,-.5368,-.016;.6436,.2215,.5972;1.821,-.0596,-.6009;.4314,.5701,4.3235;.7575,2.9287,-1.4281;.3713,-2.4194,2.1946;2.8093,.7801,-1.3684;2.4271,1.6901,-1.2609;.0983,1.2006,1.3515;-.7787,1.4257,.9588;2.7075,.5742,-2.3042;-.0665,.8433,2.2641;1.6156,3.1439,-.9931;1.4175,3.1027,-.0516;-.2109,.1255,3.7608;.2033,-.7389,3.5493;.9557,-2.2238,2.9353;1.7519,-1.8845,2.5125;-3.401,-.6197,-.3255;-3.4097,-.7236,-1.2832;-2.6934,-1.2076,-.0352;-2.1926,1.7619,.062;-2.684,.917,-.0762;-2.8156,2.374,.467;-.7137,2.398,-2.1732;-.4691,1.5152,-2.4694;-1.3001,2.2336,-1.4071; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.9381559600 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 1.759e-02 Time for diagonalization 0.018 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 0.031 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2283,-1.4959,-.72;.9859,-2.5566,-1.1882;-.4333,-.873,-1.78;-.7124,-1.9616,.2165;1.1228,-.5368,-.016;.6436,.2215,.5972;1.821,-.0596,-.6009;.4314,.5701,4.3235;.7575,2.9287,-1.4281;.3713,-2.4194,2.1946;2.8093,.7801,-1.3684;2.4271,1.6901,-1.2609;.0983,1.2006,1.3515;-.7787,1.4257,.9588;2.7075,.5742,-2.3042;-.0665,.8433,2.2641;1.6156,3.1439,-.9931;1.4175,3.1027,-.0516;-.2109,.1255,3.7608;.2033,-.7389,3.5493;.9557,-2.2238,2.9353;1.7519,-1.8845,2.5125;-3.401,-.6197,-.3255;-3.4097,-.7236,-1.2832;-2.6934,-1.2076,-.0352;-2.1926,1.7619,.062;-2.684,.917,-.0762;-2.8156,2.374,.467;-.7137,2.398,-2.1732;-.4691,1.5152,-2.4694;-1.3001,2.2336,-1.4071; 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 2221 GEPOL Volume 1389.6186 GEPOL Surface-area 1041.5637 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59893698 1077.93815596 -2088.53709294 -3547.65503058 1459.11793763 -0.08144562 -2014.93476469 1004.33582771 2.00623607 60.999956828705 60.999956828705 121.999913657409 -64.263510255923 -5.528313863455 -69.791824119378 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 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-16.1339 -16.0237 -15.9410 -15.9073 -15.8302 -15.2839 -15.0217 -13.6388 -13.2300 -13.1668 -13.0435 -12.8499 -12.7141 -12.4975 -12.4193 -12.2858 -12.1610 -12.1019 -11.9515 -11.6384 -11.5607 -11.1838 -10.3999 -10.3806 -10.3626 -10.3347 -10.2224 -10.1131 -10.0617 -9.9519 2.6932 3.5160 3.7902 4.4442 4.9399 5.0119 5.3280 5.8746 6.4407 6.8240 6.9535 7.6409 7.8548 8.2931 8.5223 8.6946 9.0214 9.1641 9.7615 10.0333 10.3424 11.2334 11.8114 13.3160 13.9099 15.0661 21.5708 22.2260 22.7237 22.9333 23.3666 23.4043 23.7032 23.8292 24.2845 24.4141 24.6825 25.2009 25.4348 25.5120 25.8291 26.1149 26.3595 26.8624 27.2794 27.5183 27.7940 27.9144 28.2446 28.7270 28.9199 29.0487 29.4537 30.0728 30.1420 30.6034 30.7914 31.0756 31.3609 31.4972 31.6754 31.7932 32.0399 32.4712 32.5936 32.6581 32.7173 33.0527 33.5779 33.7819 33.9971 34.2877 34.3905 34.8286 35.1642 35.5737 36.0820 36.8133 36.9197 37.2108 37.4187 37.9761 38.8881 38.9488 40.0278 41.4474 41.7860 42.5626 45.2121 45.8388 46.2952 47.0075 47.5716 47.6498 47.8078 47.9758 48.0994 48.1098 48.1849 48.2069 48.2342 48.2822 48.3949 48.4201 48.4518 48.5795 48.6642 48.7136 48.7317 48.8390 48.8520 48.9526 49.0889 49.1667 49.2975 49.4180 49.5409 50.5253 51.0386 51.7901 52.3014 52.6151 52.9153 53.2245 53.5056 53.8236 54.2691 54.7194 55.4575 57.2546 61.1200 65.2573 65.7391 66.4732 67.5512 67.8514 68.4890 68.7124 68.8332 69.3539 69.6902 70.2451 72.4781 72.6240 72.9435 74.1483 74.4344 74.8605 74.9526 75.0698 76.1211 77.3028 81.5097 83.1482 88.3887 88.8685 89.2823 270.3184 687.0452 688.4171 690.0813 692.2760 693.1611 694.4538 695.8456 697.0850 699.6794 890.6174 891.3144 899.6014 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706691 -0.386730 -0.401151 -0.412993 -0.825376 0.528845 0.521498 0.464027 0.461683 0.471203 -0.907739 0.471005 -0.946890 0.481409 0.472221 0.474162 -0.913614 0.454521 -0.905643 0.463821 -0.877096 0.468598 -0.878113 0.471693 0.472129 -0.893156 0.478287 0.476732 -0.911893 0.455684 0.466185 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2933 9.3867 9.4012 9.4130 8.8254 0.4712 0.4785 0.5360 0.5383 0.5288 8.9077 0.5290 8.9469 0.5186 0.5278 0.5258 8.9136 0.5455 8.9056 0.5362 8.8771 0.5314 8.8781 0.5283 0.5279 8.8932 0.5217 0.5233 8.9119 0.5443 0.5338 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7067 -0.3867 -0.4012 -0.4130 -0.8254 0.5288 0.5215 0.4640 0.4617 0.4712 -0.9077 0.4710 -0.9469 0.4814 0.4722 0.4742 -0.9136 0.4545 -0.9056 0.4638 -0.8771 0.4686 -0.8781 0.4717 0.4721 -0.8932 0.4783 0.4767 -0.9119 0.4557 0.4662 3.6634 1.0169 1.0028 0.9898 1.8017 0.7330 0.7506 0.7690 0.8138 0.7770 1.6594 0.8064 1.6270 0.7929 0.7623 0.8054 1.6343 0.7850 1.6468 0.8083 1.6755 0.7681 1.6812 0.7633 0.7814 1.7061 0.7945 0.7580 1.6355 0.7864 0.8047 3.6634 1.0169 1.0028 0.9898 1.8017 0.7330 0.7506 0.7690 0.8138 0.7770 1.6594 0.8064 1.6270 0.7929 0.7623 0.8054 1.6343 0.7850 1.6468 0.8083 1.6755 0.7681 1.6812 0.7633 0.7814 1.7061 0.7945 0.7580 1.6355 0.7864 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9883 0.9396 0.8637 0.7816 0.4374 0.5147 0.2871 0.2284 0.7702 0.6532 0.1603 0.7387 0.6263 0.7613 0.1779 0.6358 0.6179 0.1514 0.1835 0.7676 0.6639 0.1443 0.7617 0.7620 0.7269 0.1610 0.6308 0.7558 0.1278 0.7633 0.6756 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013056104 -1010.510840946177 -1.54931 0.63629 -0.91302 17.50100 -16.07250 1.42851 8.86073 -7.87168 0.98906 1.96277 4.98897 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2327,-1.4862,-.7207;.99,-2.5487,-1.1911;-.4278,-.8637,-1.7828;-.7089,-1.953,.2134;1.125,-.5294,-.017;.6432,.2299,.5955;1.8247,-.0529,-.601;.4252,.5655,4.3221;.7675,2.9292,-1.4415;.3644,-2.4318,2.2005;2.8142,.7835,-1.3744;2.4327,1.6943,-1.2702;.0951,1.2041,1.3549;-.782,1.4291,.9619;2.7112,.5751,-2.3095;-.0708,.8413,2.2655;1.6233,3.1468,-1.0043;1.4209,3.106,-.0643;-.2159,.121,3.7587;.1952,-.7455,3.5478;.9485,-2.2334,2.9396;1.7452,-1.8953,2.5198;-3.4009,-.6226,-.3143;-3.4107,-.7275,-1.2712;-2.6918,-1.2086,-.0256;-2.1974,1.7599,.0658;-2.689,.9156,-.0718;-2.8206,2.372,.4698;-.7105,2.3926,-2.1713;-.4683,1.5088,-2.4662;-1.2974,2.2288,-1.4062; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.8036375699 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 1.761e-02 Time for diagonalization 0.016 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 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2327,-1.4862,-.7207;.99,-2.5487,-1.1911;-.4278,-.8637,-1.7828;-.7089,-1.953,.2134;1.125,-.5294,-.017;.6432,.2299,.5955;1.8247,-.0529,-.601;.4252,.5655,4.3221;.7675,2.9292,-1.4415;.3644,-2.4318,2.2005;2.8142,.7835,-1.3744;2.4327,1.6943,-1.2702;.0951,1.2041,1.3549;-.782,1.4291,.9619;2.7112,.5751,-2.3095;-.0708,.8413,2.2655;1.6233,3.1468,-1.0043;1.4209,3.106,-.0643;-.2159,.121,3.7587;.1952,-.7455,3.5478;.9485,-2.2334,2.9396;1.7452,-1.8953,2.5198;-3.4009,-.6226,-.3143;-3.4107,-.7275,-1.2712;-2.6918,-1.2086,-.0256;-2.1974,1.7599,.0658;-2.689,.9156,-.0718;-2.8206,2.372,.4698;-.7105,2.3926,-2.1713;-.4683,1.5088,-2.4662;-1.2974,2.2288,-1.4062; 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 2221 GEPOL Volume 1389.2977 GEPOL Surface-area 1041.6334 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59888836 1077.80363757 -2088.40252593 -3547.39255835 1458.99003242 -0.08144679 -2014.94059175 1004.34170339 2.00623014 60.999950493895 60.999950493895 121.999900987789 -64.264604699796 -5.528335194988 -69.792939894784 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8424 -681.6110 -681.5447 -530.9055 -530.5861 -530.5266 -530.5244 -530.4452 -530.3812 -530.2355 -530.1616 -530.1386 -192.2144 -35.6831 -34.4165 -34.2996 -31.2831 -30.7570 -30.6201 -30.4966 -30.4076 -30.1846 -30.0768 -29.8732 -29.7191 -17.6796 -17.1172 -16.4646 -16.2928 -16.2369 -16.1927 -16.1426 -16.0284 -15.9518 -15.9110 -15.8252 -15.2770 -15.0114 -13.6380 -13.2299 -13.1636 -13.0444 -12.8463 -12.7140 -12.4932 -12.4190 -12.2856 -12.1648 -12.0939 -11.9462 -11.6418 -11.5532 -11.1899 -10.4007 -10.3823 -10.3619 -10.3358 -10.2230 -10.1147 -10.0641 -9.9545 2.6962 3.5168 3.7928 4.4479 4.9442 5.0158 5.3299 5.8867 6.4385 6.8271 6.9630 7.6383 7.8515 8.2968 8.5198 8.6995 9.0192 9.1629 9.7587 10.0374 10.3261 11.2120 11.8512 13.3017 13.8811 15.0473 21.5652 22.2291 22.7498 22.9482 23.3667 23.4166 23.7107 23.8332 24.2769 24.4045 24.6879 25.2045 25.4328 25.5183 25.8338 26.1143 26.3713 26.8686 27.2823 27.5270 27.7929 27.9219 28.2504 28.6959 28.8936 29.0506 29.4395 30.0680 30.1458 30.6000 30.7916 31.0850 31.3668 31.5136 31.6736 31.7827 32.0490 32.4612 32.5935 32.6625 32.7164 33.0623 33.5705 33.7846 33.9988 34.2911 34.3926 34.8399 35.1583 35.5574 36.0902 36.8209 36.9259 37.2101 37.4132 37.9833 38.8972 38.9769 40.0393 41.4492 41.7874 42.5523 45.2109 45.8501 46.3087 47.0116 47.5691 47.6473 47.8090 47.9759 48.0966 48.1072 48.1744 48.2034 48.2384 48.2757 48.3972 48.4146 48.4480 48.5677 48.6581 48.7168 48.7240 48.8328 48.8470 48.9541 49.0799 49.1637 49.2883 49.4010 49.5264 50.5043 51.0340 51.7846 52.2980 52.6189 52.9255 53.2154 53.4960 53.8280 54.2628 54.7334 55.4443 57.2490 61.2133 65.2725 65.7621 66.4881 67.5141 67.8305 68.4755 68.6994 68.8348 69.3739 69.6810 70.2575 72.5162 72.6613 72.9530 74.1429 74.4333 74.8522 74.9761 75.1199 76.1477 77.2746 81.4359 83.1884 88.3264 88.8680 89.2808 270.3340 687.0583 688.4041 690.0796 692.2676 693.1554 694.4516 695.8369 697.0800 699.6511 890.6164 891.2882 899.5651 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705978 -0.388660 -0.401990 -0.412322 -0.823535 0.529144 0.521651 0.464220 0.461860 0.471283 -0.907846 0.471109 -0.946944 0.481347 0.472058 0.474335 -0.913302 0.454682 -0.905660 0.463876 -0.877001 0.468803 -0.878083 0.471707 0.472054 -0.893338 0.478245 0.476511 -0.911764 0.455745 0.465835 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2940 9.3887 9.4020 9.4123 8.8235 0.4709 0.4783 0.5358 0.5381 0.5287 8.9078 0.5289 8.9469 0.5187 0.5279 0.5257 8.9133 0.5453 8.9057 0.5361 8.8770 0.5312 8.8781 0.5283 0.5279 8.8933 0.5218 0.5235 8.9118 0.5443 0.5342 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7060 -0.3887 -0.4020 -0.4123 -0.8235 0.5291 0.5217 0.4642 0.4619 0.4713 -0.9078 0.4711 -0.9469 0.4813 0.4721 0.4743 -0.9133 0.4547 -0.9057 0.4639 -0.8770 0.4688 -0.8781 0.4717 0.4721 -0.8933 0.4782 0.4765 -0.9118 0.4557 0.4658 3.6643 1.0142 1.0017 0.9906 1.8041 0.7325 0.7505 0.7688 0.8136 0.7767 1.6594 0.8062 1.6269 0.7930 0.7624 0.8051 1.6349 0.7847 1.6468 0.8083 1.6755 0.7679 1.6813 0.7632 0.7816 1.7055 0.7946 0.7582 1.6357 0.7867 0.8049 3.6643 1.0142 1.0017 0.9906 1.8041 0.7325 0.7505 0.7688 0.8136 0.7767 1.6594 0.8062 1.6269 0.7930 0.7624 0.8051 1.6349 0.7847 1.6468 0.8083 1.6755 0.7679 1.6813 0.7632 0.7816 1.7055 0.7946 0.7582 1.6357 0.7867 0.8049 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9856 0.9377 0.8651 0.7854 0.4363 0.5146 0.2878 0.2283 0.7699 0.6536 0.1598 0.7391 0.6260 0.7615 0.1781 0.6358 0.6174 0.1515 0.1838 0.7678 0.6638 0.1443 0.7616 0.7621 0.7269 0.1611 0.6309 0.7560 0.1269 0.7626 0.6769 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013047160 -1010.510835849758 -1.59406 0.67145 -0.92261 17.41618 -15.99842 1.41776 8.88039 -7.87905 1.00133 1.96568 4.99637 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2346,-1.4812,-.7207;.9922,-2.5434,-1.1926;-.4278,-.8592,-1.7824;-.7057,-1.9493,.214;1.1266,-.5246,-.0178;.6449,.2335,.5969;1.8254,-.0481,-.6026;.4193,.5624,4.3218;.7685,2.93,-1.4452;.3602,-2.4379,2.202;2.8172,.785,-1.3769;2.4362,1.6963,-1.2736;.0936,1.2055,1.3548;-.7842,1.4281,.962;2.7136,.5758,-2.3118;-.0713,.8419,2.2655;1.6268,3.1491,-1.0133;1.4288,3.1119,-.072;-.2196,.1176,3.756;.1921,-.7488,3.5465;.9431,-2.2393,2.9423;1.7419,-1.9029,2.5244;-3.4015,-.6247,-.3084;-3.4112,-.7304,-1.2654;-2.6911,-1.2094,-.0193;-2.1997,1.7596,.0669;-2.6903,.914,-.0678;-2.8229,2.3715,.4716;-.7099,2.3896,-2.1724;-.4669,1.5048,-2.464;-1.2957,2.2277,-1.4061; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.7325792998 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 1.763e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.042 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2346,-1.4812,-.7207;.9922,-2.5434,-1.1926;-.4278,-.8592,-1.7824;-.7057,-1.9493,.214;1.1266,-.5246,-.0178;.6449,.2335,.5969;1.8254,-.0481,-.6026;.4193,.5624,4.3218;.7685,2.93,-1.4452;.3602,-2.4379,2.202;2.8172,.785,-1.3769;2.4362,1.6963,-1.2736;.0936,1.2055,1.3548;-.7842,1.4281,.962;2.7136,.5758,-2.3118;-.0713,.8419,2.2655;1.6268,3.1491,-1.0133;1.4288,3.1119,-.072;-.2196,.1176,3.756;.1921,-.7488,3.5465;.9431,-2.2393,2.9423;1.7419,-1.9029,2.5244;-3.4015,-.6247,-.3084;-3.4112,-.7304,-1.2654;-2.6911,-1.2094,-.0193;-2.1997,1.7596,.0669;-2.6903,.914,-.0678;-2.8229,2.3715,.4716;-.7099,2.3896,-2.1724;-.4669,1.5048,-2.464;-1.2957,2.2277,-1.4061; 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 2221 GEPOL Volume 1389.0704 GEPOL Surface-area 1041.5715 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59890448 1077.73257930 -2088.33148378 -3547.25935607 1458.92787230 -0.08150155 -2014.93498894 1004.33608446 2.00623578 60.999947074365 60.999947074365 121.999894148730 -64.264052112643 -5.528287554675 -69.792339667318 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8427 -681.6110 -681.5426 -530.9014 -530.5847 -530.5233 -530.5213 -530.4443 -530.3828 -530.2349 -530.1618 -530.1392 -192.2128 -35.6810 -34.4157 -34.2954 -31.2843 -30.7528 -30.6168 -30.4950 -30.4043 -30.1823 -30.0753 -29.8727 -29.7190 -17.6792 -17.1223 -16.4638 -16.2881 -16.2353 -16.1890 -16.1402 -16.0279 -15.9533 -15.9097 -15.8214 -15.2747 -15.0094 -13.6368 -13.2290 -13.1624 -13.0442 -12.8447 -12.7121 -12.4911 -12.4173 -12.2840 -12.1640 -12.0921 -11.9435 -11.6431 -11.5514 -11.1903 -10.3989 -10.3809 -10.3620 -10.3332 -10.2224 -10.1147 -10.0648 -9.9547 2.6970 3.5157 3.7908 4.4484 4.9418 5.0136 5.3311 5.8865 6.4357 6.8266 6.9639 7.6392 7.8471 8.2983 8.5198 8.7015 9.0169 9.1634 9.7555 10.0390 10.3316 11.2040 11.8653 13.2993 13.8748 15.0390 21.5604 22.2306 22.7541 22.9519 23.3641 23.4135 23.7151 23.8320 24.2777 24.4048 24.6899 25.2068 25.4303 25.5194 25.8299 26.1140 26.3744 26.8679 27.2831 27.5261 27.7935 27.9223 28.2520 28.6813 28.8820 29.0531 29.4354 30.0662 30.1468 30.6014 30.7966 31.0898 31.3673 31.5138 31.6681 31.7790 32.0487 32.4564 32.5964 32.6641 32.7194 33.0662 33.5660 33.7819 33.9933 34.2740 34.3867 34.8438 35.1481 35.5523 36.0931 36.8126 36.9248 37.2084 37.4056 37.9807 38.8935 39.0066 40.0580 41.4492 41.7976 42.5574 45.2105 45.8513 46.3112 47.0149 47.5678 47.6495 47.8079 47.9778 48.0974 48.1084 48.1737 48.2045 48.2389 48.2765 48.3959 48.4176 48.4509 48.5672 48.6604 48.7168 48.7236 48.8321 48.8490 48.9539 49.0811 49.1641 49.2883 49.3992 49.5218 50.4999 51.0326 51.7831 52.2956 52.6249 52.9304 53.2163 53.4987 53.8329 54.2591 54.7372 55.4444 57.2539 61.2369 65.2653 65.7500 66.4910 67.5061 67.8148 68.4844 68.7066 68.8265 69.3715 69.6790 70.2623 72.5071 72.6507 72.9470 74.1540 74.4058 74.8542 74.9789 75.1091 76.1526 77.2822 81.4617 83.2042 88.3132 88.8678 89.2828 270.3401 687.0590 688.3987 690.0741 692.2706 693.1572 694.4562 695.8349 697.0887 699.6553 890.6144 891.2799 899.5525 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705764 -0.389109 -0.402286 -0.412144 -0.823117 0.529218 0.521663 0.464292 0.461887 0.471235 -0.907923 0.471139 -0.947069 0.481332 0.472011 0.474426 -0.913069 0.454832 -0.905680 0.463825 -0.876908 0.468923 -0.877988 0.471727 0.472012 -0.893358 0.478164 0.476423 -0.911685 0.455771 0.465693 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2942 9.3891 9.4023 9.4121 8.8231 0.4708 0.4783 0.5357 0.5381 0.5288 8.9079 0.5289 8.9471 0.5187 0.5280 0.5256 8.9131 0.5452 8.9057 0.5362 8.8769 0.5311 8.8780 0.5283 0.5280 8.8934 0.5218 0.5236 8.9117 0.5442 0.5343 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7058 -0.3891 -0.4023 -0.4121 -0.8231 0.5292 0.5217 0.4643 0.4619 0.4712 -0.9079 0.4711 -0.9471 0.4813 0.4720 0.4744 -0.9131 0.4548 -0.9057 0.4638 -0.8769 0.4689 -0.8780 0.4717 0.4720 -0.8934 0.4782 0.4764 -0.9117 0.4558 0.4657 3.6645 1.0135 1.0014 0.9909 1.8045 0.7323 0.7506 0.7688 0.8136 0.7767 1.6593 0.8061 1.6267 0.7931 0.7624 0.8050 1.6353 0.7843 1.6468 0.8084 1.6757 0.7677 1.6814 0.7632 0.7816 1.7054 0.7946 0.7583 1.6358 0.7869 0.8050 3.6645 1.0135 1.0014 0.9909 1.8045 0.7323 0.7506 0.7688 0.8136 0.7767 1.6593 0.8061 1.6267 0.7931 0.7624 0.8050 1.6353 0.7843 1.6468 0.8084 1.6757 0.7677 1.6814 0.7632 0.7816 1.7054 0.7946 0.7583 1.6358 0.7869 0.8050 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.9368 0.8654 0.7866 0.4357 0.5145 0.2882 0.2284 0.7699 0.6537 0.1596 0.7392 0.6258 0.7615 0.1783 0.6357 0.6173 0.1518 0.1839 0.7680 0.6638 0.1445 0.7616 0.7621 0.7270 0.1612 0.6309 0.7561 0.1265 0.7623 0.6774 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013042049 -1010.510866638683 -1.60520 0.68820 -0.91700 17.37429 -15.95959 1.41470 8.89401 -7.87286 1.02114 1.97104 5.00998 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2391,-1.4697,-.7206;.9977,-2.5304,-1.1947;-.4261,-.8489,-1.7819;-.6997,-1.9403,.2141;1.1298,-.5121,-.0189;.6463,.2451,.5966;1.8289,-.0374,-.6042;.4062,.5528,4.321;.772,2.9322,-1.4557;.351,-2.4527,2.2043;2.8234,.7895,-1.3824;2.4437,1.7024,-1.2855;.0907,1.2079,1.3564;-.7864,1.4306,.962;2.7195,.574,-2.3158;-.0774,.8357,2.2634;1.6357,3.1565,-1.0367;1.4485,3.1327,-.0919;-.2294,.1091,3.75;.1823,-.7576,3.5439;.9284,-2.2533,2.9493;1.7337,-1.9234,2.5361;-3.4013,-.6309,-.2915;-3.4145,-.7395,-1.2489;-2.6868,-1.2117,-.0031;-2.2038,1.7588,.0702;-2.6926,.9107,-.0593;-2.8271,2.3705,.4756;-.7083,2.3827,-2.1742;-.4625,1.4961,-2.4583;-1.2943,2.2259,-1.4072; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.5619836888 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 1.758e-02 Time for diagonalization 0.016 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 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2391,-1.4697,-.7206;.9977,-2.5304,-1.1947;-.4261,-.8489,-1.7819;-.6997,-1.9403,.2141;1.1298,-.5121,-.0189;.6463,.2451,.5966;1.8289,-.0374,-.6042;.4062,.5528,4.321;.772,2.9322,-1.4557;.351,-2.4527,2.2043;2.8234,.7895,-1.3824;2.4437,1.7024,-1.2855;.0907,1.2079,1.3564;-.7864,1.4306,.962;2.7195,.574,-2.3158;-.0774,.8357,2.2634;1.6357,3.1565,-1.0367;1.4485,3.1327,-.0919;-.2294,.1091,3.75;.1823,-.7576,3.5439;.9284,-2.2533,2.9493;1.7337,-1.9234,2.5361;-3.4013,-.6309,-.2915;-3.4145,-.7395,-1.2489;-2.6868,-1.2117,-.0031;-2.2038,1.7588,.0702;-2.6926,.9107,-.0593;-2.8271,2.3705,.4756;-.7083,2.3827,-2.1742;-.4625,1.4961,-2.4583;-1.2943,2.2259,-1.4072; 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 2220 GEPOL Volume 1388.3866 GEPOL Surface-area 1041.0969 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59894281 1077.56198369 -2088.16092650 -3546.95585848 1458.79493198 -0.08154993 -2014.93054008 1004.33159727 2.00624032 60.999939101234 60.999939101234 121.999878202468 -64.263343715063 -5.528222127523 -69.791565842586 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8434 -681.6086 -681.5388 -530.8915 -530.5900 -530.5330 -530.5217 -530.4432 -530.3837 -530.2357 -530.1655 -530.1507 -192.2098 -35.6790 -34.4151 -34.2903 -31.2836 -30.7456 -30.6141 -30.4937 -30.3989 -30.1791 -30.0732 -29.8721 -29.7190 -17.6750 -17.1305 -16.4629 -16.2823 -16.2305 -16.1832 -16.1346 -16.0285 -15.9555 -15.9094 -15.8150 -15.2713 -15.0084 -13.6363 -13.2281 -13.1639 -13.0447 -12.8443 -12.7130 -12.4903 -12.4128 -12.2792 -12.1642 -12.0910 -11.9398 -11.6441 -11.5488 -11.1887 -10.3980 -10.3790 -10.3615 -10.3346 -10.2190 -10.1160 -10.0679 -9.9582 2.6980 3.5091 3.7845 4.4484 4.9336 5.0050 5.3326 5.8811 6.4314 6.8313 6.9644 7.6390 7.8321 8.2992 8.5199 8.7066 9.0066 9.1635 9.7466 10.0447 10.3618 11.1955 11.8853 13.2936 13.8698 15.0252 21.5431 22.2333 22.7578 22.9649 23.3573 23.4002 23.7176 23.8287 24.2814 24.3970 24.6927 25.2134 25.4191 25.5170 25.8223 26.1128 26.3769 26.8617 27.2839 27.5215 27.7975 27.9207 28.2504 28.6483 28.8454 29.0581 29.4299 30.0556 30.1579 30.6010 30.8061 31.0943 31.3767 31.5131 31.6503 31.7669 32.0444 32.4546 32.5964 32.6702 32.7199 33.0731 33.5541 33.7772 33.9782 34.2072 34.3747 34.8498 35.1249 35.5331 36.0976 36.7809 36.9235 37.2021 37.3859 37.9811 38.8788 39.0745 40.0936 41.4590 41.8124 42.5602 45.2042 45.8647 46.3220 47.0231 47.5677 47.6528 47.7994 47.9818 48.0954 48.1142 48.1734 48.2043 48.2464 48.2783 48.3971 48.4208 48.4557 48.5658 48.6628 48.7145 48.7194 48.8260 48.8509 48.9600 49.0824 49.1627 49.2872 49.3848 49.5098 50.4956 51.0351 51.7829 52.2951 52.6420 52.9466 53.2221 53.4962 53.8400 54.2658 54.7536 55.4383 57.2549 61.2660 65.2365 65.7346 66.5045 67.4924 67.7692 68.4906 68.7056 68.8179 69.3585 69.6769 70.2675 72.4807 72.6208 72.9507 74.1772 74.3426 74.8177 74.9853 75.0814 76.1877 77.3213 81.5412 83.2445 88.2960 88.8771 89.2881 270.3500 687.0610 688.3773 690.0518 692.2735 693.1515 694.4613 695.8168 697.1109 699.6821 890.6116 891.2752 899.5354 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705355 -0.389418 -0.402733 -0.411841 -0.823145 0.529605 0.521629 0.464360 0.462030 0.471255 -0.908104 0.471210 -0.947513 0.481340 0.471952 0.474627 -0.912888 0.455431 -0.905668 0.463957 -0.876902 0.469175 -0.878153 0.471791 0.472009 -0.893541 0.477993 0.476328 -0.911489 0.455900 0.465449 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2946 9.3894 9.4027 9.4118 8.8231 0.4704 0.4784 0.5356 0.5380 0.5287 8.9081 0.5288 8.9475 0.5187 0.5280 0.5254 8.9129 0.5446 8.9057 0.5360 8.8769 0.5308 8.8782 0.5282 0.5280 8.8935 0.5220 0.5237 8.9115 0.5441 0.5346 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.3894 -0.4027 -0.4118 -0.8231 0.5296 0.5216 0.4644 0.4620 0.4713 -0.9081 0.4712 -0.9475 0.4813 0.4720 0.4746 -0.9129 0.4554 -0.9057 0.4640 -0.8769 0.4692 -0.8782 0.4718 0.4720 -0.8935 0.4780 0.4763 -0.9115 0.4559 0.4654 3.6649 1.0129 1.0009 0.9914 1.8041 0.7317 0.7507 0.7687 0.8133 0.7766 1.6591 0.8060 1.6256 0.7932 0.7625 0.8048 1.6356 0.7832 1.6469 0.8083 1.6757 0.7673 1.6812 0.7631 0.7816 1.7049 0.7948 0.7584 1.6361 0.7872 0.8051 3.6649 1.0129 1.0009 0.9914 1.8041 0.7317 0.7507 0.7687 0.8133 0.7766 1.6591 0.8060 1.6256 0.7932 0.7625 0.8048 1.6356 0.7832 1.6469 0.8083 1.6757 0.7673 1.6812 0.7631 0.7816 1.7049 0.7948 0.7584 1.6361 0.7872 0.8051 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9844 0.9353 0.8658 0.7884 0.4341 0.5146 0.2894 0.2283 0.7698 0.6536 0.1594 0.7393 0.6256 0.7616 0.1784 0.6354 0.6166 0.1522 0.1843 0.7684 0.6635 0.1447 0.7616 0.7620 0.7268 0.1612 0.6310 0.7562 0.1254 0.7614 0.6786 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013028581 -1010.510934448155 -1.63404 0.72798 -0.90606 17.27140 -15.86974 1.40166 8.91374 -7.86150 1.05225 1.97303 5.01503 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2467,-1.453,-.7206;1.0068,-2.5105,-1.1983;-.424,-.8335,-1.78;-.6891,-1.9278,.2154;1.1357,-.4932,-.0202;.6492,.263,.5976;1.8353,-.0209,-.6062;.3815,.5333,4.3198;.7788,2.9361,-1.475;.3367,-2.4752,2.2064;2.833,.7976,-1.3904;2.4542,1.7126,-1.3063;.0857,1.2124,1.3568;-.7925,1.4308,.9621;2.7306,.5697,-2.3212;-.0819,.8324,2.2613;1.6507,3.1709,-1.0774;1.482,3.1753,-.1275;-.2477,.0945,3.7374;.1625,-.7742,3.5375;.9039,-2.2775,2.9605;1.72,-1.9599,2.5568;-3.3997,-.6413,-.2617;-3.4197,-.7556,-1.2189;-2.6779,-1.2146,.0248;-2.2104,1.7581,.0746;-2.6961,.9065,-.0464;-2.833,2.3689,.4828;-.7057,2.3727,-2.1755;-.456,1.4835,-2.448;-1.2926,2.224,-1.4082; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.2408772746 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 1.755e-02 Time for diagonalization 0.016 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 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2467,-1.453,-.7206;1.0068,-2.5105,-1.1983;-.424,-.8335,-1.78;-.6891,-1.9278,.2154;1.1357,-.4932,-.0202;.6492,.263,.5976;1.8353,-.0209,-.6062;.3815,.5333,4.3198;.7788,2.9361,-1.475;.3367,-2.4752,2.2064;2.833,.7976,-1.3904;2.4542,1.7126,-1.3063;.0857,1.2124,1.3568;-.7925,1.4308,.9621;2.7306,.5697,-2.3212;-.0819,.8324,2.2613;1.6507,3.1709,-1.0774;1.482,3.1753,-.1275;-.2477,.0945,3.7374;.1625,-.7742,3.5375;.9039,-2.2775,2.9605;1.72,-1.9599,2.5568;-3.3997,-.6413,-.2617;-3.4197,-.7556,-1.2189;-2.6779,-1.2146,.0248;-2.2104,1.7581,.0746;-2.6961,.9065,-.0464;-2.833,2.3689,.4828;-.7057,2.3727,-2.1755;-.456,1.4835,-2.448;-1.2926,2.224,-1.4082; 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 2210 GEPOL Volume 1387.0748 GEPOL Surface-area 1039.5521 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59895363 1077.24087727 -2087.83983091 -3546.38412425 1458.54429334 -0.08153571 -2014.92345410 1004.32450047 2.00624744 60.999928928348 60.999928928348 121.999857856696 -64.262435691752 -5.528160236300 -69.790595928052 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8441 -681.6073 -681.5372 -530.8734 -530.5902 -530.5412 -530.5201 -530.4396 -530.3851 -530.2391 -530.1697 -530.1626 -192.2062 -35.6787 -34.4152 -34.2890 -31.2752 -30.7376 -30.6112 -30.4909 -30.3920 -30.1738 -30.0705 -29.8693 -29.7167 -17.6654 -17.1367 -16.4638 -16.2757 -16.2230 -16.1762 -16.1263 -16.0304 -15.9566 -15.9092 -15.8068 -15.2686 -15.0103 -13.6370 -13.2293 -13.1673 -13.0446 -12.8456 -12.7149 -12.4913 -12.4048 -12.2684 -12.1624 -12.0919 -11.9335 -11.6454 -11.5477 -11.1831 -10.3958 -10.3746 -10.3612 -10.3350 -10.2127 -10.1177 -10.0706 -9.9626 2.7034 3.5016 3.7775 4.4521 4.9240 4.9935 5.3347 5.8771 6.4242 6.8383 6.9684 7.6382 7.8130 8.2978 8.5207 8.7120 8.9940 9.1659 9.7374 10.0549 10.4057 11.1830 11.9064 13.2869 13.8677 15.0063 21.5156 22.2387 22.7529 22.9832 23.3431 23.3877 23.7243 23.8165 24.2973 24.3928 24.6887 25.2222 25.4002 25.5191 25.8105 26.1143 26.3835 26.8580 27.2895 27.5177 27.8068 27.9195 28.2503 28.5995 28.7750 29.0657 29.4287 30.0385 30.1670 30.6054 30.8217 31.1033 31.3801 31.5127 31.6347 31.7536 32.0396 32.4435 32.6034 32.6783 32.7152 33.0805 33.5358 33.7687 33.9356 34.0953 34.3611 34.8559 35.0886 35.5038 36.1045 36.7248 36.9182 37.1818 37.3659 37.9762 38.8457 39.1722 40.1643 41.4708 41.8498 42.5756 45.1984 45.8839 46.3374 47.0385 47.5659 47.6586 47.7830 47.9865 48.0934 48.1209 48.1767 48.2036 48.2551 48.2836 48.3965 48.4267 48.4632 48.5642 48.6680 48.7104 48.7178 48.8160 48.8575 48.9691 49.0857 49.1641 49.2884 49.3713 49.4977 50.4935 51.0473 51.7834 52.2922 52.6684 52.9684 53.2371 53.4930 53.8485 54.2650 54.7667 55.4278 57.2566 61.2835 65.2112 65.7306 66.5184 67.4844 67.7145 68.5014 68.6998 68.8119 69.3431 69.6733 70.2717 72.4518 72.6043 72.9501 74.1925 74.2716 74.7499 74.9951 75.0525 76.2467 77.3739 81.6520 83.2958 88.2881 88.8932 89.2911 270.3622 687.0727 688.3601 690.0207 692.2783 693.1435 694.4699 695.7965 697.1404 699.7110 890.6012 891.2755 899.5156 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705049 -0.389180 -0.403166 -0.411703 -0.823893 0.530045 0.521473 0.464447 0.462292 0.471150 -0.908369 0.471271 -0.948065 0.481415 0.471856 0.475014 -0.912763 0.456357 -0.905668 0.464059 -0.876700 0.469400 -0.878358 0.471782 0.471915 -0.893609 0.477743 0.476233 -0.911270 0.456069 0.465176 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2950 9.3892 9.4032 9.4117 8.8239 0.4700 0.4785 0.5356 0.5377 0.5289 8.9084 0.5287 8.9481 0.5186 0.5281 0.5250 8.9128 0.5436 8.9057 0.5359 8.8767 0.5306 8.8784 0.5282 0.5281 8.8936 0.5223 0.5238 8.9113 0.5439 0.5348 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7050 -0.3892 -0.4032 -0.4117 -0.8239 0.5300 0.5215 0.4644 0.4623 0.4711 -0.9084 0.4713 -0.9481 0.4814 0.4719 0.4750 -0.9128 0.4564 -0.9057 0.4641 -0.8767 0.4694 -0.8784 0.4718 0.4719 -0.8936 0.4777 0.4762 -0.9113 0.4561 0.4652 3.6649 1.0131 1.0005 0.9919 1.8027 0.7307 0.7508 0.7686 0.8129 0.7767 1.6587 0.8059 1.6240 0.7933 0.7625 0.8045 1.6357 0.7814 1.6471 0.8083 1.6761 0.7667 1.6809 0.7631 0.7819 1.7044 0.7950 0.7585 1.6364 0.7878 0.8052 3.6649 1.0131 1.0005 0.9919 1.8027 0.7307 0.7508 0.7686 0.8129 0.7767 1.6587 0.8059 1.6240 0.7933 0.7625 0.8045 1.6357 0.7814 1.6471 0.8083 1.6761 0.7667 1.6809 0.7631 0.7819 1.7044 0.7950 0.7585 1.6364 0.7878 0.8052 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9846 0.9333 0.8655 0.7901 0.4313 0.5150 0.2915 0.2280 0.7697 0.6533 0.1591 0.7394 0.6253 0.7616 0.1786 0.6346 0.6158 0.1531 0.1849 0.7691 0.6631 0.1451 0.7619 0.7621 0.7265 0.1611 0.6313 0.7563 0.1238 0.7600 0.6804 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013002624 -1010.510989992242 -1.67918 0.79297 -0.88621 17.11876 -15.73775 1.38100 8.94776 -7.83924 1.10853 1.98024 5.03338 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2431,-1.4624,-.7206;1.0027,-2.5204,-1.1963;-.4255,-.8419,-1.7799;-.6937,-1.9352,.2156;1.1332,-.5025,-.0192;.6479,.2551,.5971;1.8326,-.0292,-.6049;.3908,.54,4.3202;.775,2.9353,-1.4672;.3435,-2.4634,2.2041;2.8281,.7943,-1.3856;2.4484,1.708,-1.2968;.0893,1.2112,1.3552;-.7885,1.4316,.9607;2.7264,.571,-2.3175;-.0786,.8353,2.261;1.6425,3.1651,-1.0594;1.4658,3.158,-.1125;-.2408,.1008,3.7412;.1699,-.7673,3.5386;.9143,-2.2673,2.9553;1.7257,-1.9447,2.548;-3.3992,-.6368,-.2736;-3.4172,-.7493,-1.2306;-2.6803,-1.2131,.0132;-2.2064,1.7591,.0718;-2.6931,.909,-.052;-2.8288,2.3699,.4799;-.7072,2.3783,-2.1744;-.459,1.4905,-2.452;-1.2941,2.2262,-1.4075; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.4433944216 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 1.755e-02 Time for diagonalization 0.016 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 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2431,-1.4624,-.7206;1.0027,-2.5204,-1.1963;-.4255,-.8419,-1.7799;-.6937,-1.9352,.2156;1.1332,-.5025,-.0192;.6479,.2551,.5971;1.8326,-.0292,-.6049;.3908,.54,4.3202;.775,2.9353,-1.4672;.3435,-2.4634,2.2041;2.8281,.7943,-1.3856;2.4484,1.708,-1.2968;.0893,1.2112,1.3552;-.7885,1.4316,.9607;2.7264,.571,-2.3175;-.0786,.8353,2.261;1.6425,3.1651,-1.0594;1.4658,3.158,-.1125;-.2408,.1008,3.7412;.1699,-.7673,3.5386;.9143,-2.2673,2.9553;1.7257,-1.9447,2.548;-3.3992,-.6368,-.2736;-3.4172,-.7493,-1.2306;-2.6803,-1.2131,.0132;-2.2064,1.7591,.0718;-2.6931,.909,-.052;-2.8288,2.3699,.4799;-.7072,2.3783,-2.1744;-.459,1.4905,-2.452;-1.2941,2.2262,-1.4075; 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 2217 GEPOL Volume 1387.4799 GEPOL Surface-area 1040.1478 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59896451 1077.44339442 -2088.04235893 -3546.75306980 1458.71071086 -0.08149029 -2014.93166198 1004.33269747 2.00623923 60.999929859906 60.999929859906 121.999859719813 -64.263558089246 -5.528262582972 -69.791820672219 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-16.1311 -16.0305 -15.9556 -15.9133 -15.8164 -15.2718 -15.0128 -13.6382 -13.2308 -13.1674 -13.0447 -12.8471 -12.7154 -12.4936 -12.4085 -12.2730 -12.1623 -12.0950 -11.9379 -11.6440 -11.5507 -11.1820 -10.3962 -10.3759 -10.3614 -10.3348 -10.2153 -10.1178 -10.0699 -9.9598 2.7026 3.5071 3.7831 4.4519 4.9311 5.0033 5.3339 5.8817 6.4307 6.8365 6.9686 7.6416 7.8241 8.3008 8.5227 8.7095 9.0032 9.1701 9.7491 10.0479 10.3884 11.1968 11.8843 13.2948 13.8782 15.0195 21.5298 22.2346 22.7489 22.9741 23.3513 23.3925 23.7199 23.8196 24.2919 24.3937 24.6886 25.2194 25.4122 25.5185 25.8197 26.1183 26.3798 26.8615 27.2901 27.5195 27.8060 27.9206 28.2495 28.6276 28.8082 29.0616 29.4319 30.0465 30.1632 30.6079 30.8149 31.0992 31.3788 31.5131 31.6467 31.7631 32.0432 32.4497 32.6026 32.6745 32.7151 33.0772 33.5469 33.7740 33.9584 34.1504 34.3640 34.8510 35.1065 35.5186 36.1028 36.7512 36.9201 37.1954 37.3747 37.9794 38.8599 39.1270 40.1380 41.4674 41.8361 42.5772 45.2049 45.8747 46.3289 47.0344 47.5676 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0.471712 0.471917 -0.893464 0.477852 0.476312 -0.911493 0.456045 0.465419 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2946 9.3886 9.4027 9.4121 8.8242 0.4702 0.4786 0.5356 0.5378 0.5289 8.9082 0.5288 8.9478 0.5185 0.5281 0.5251 8.9129 0.5441 8.9057 0.5360 8.8767 0.5308 8.8783 0.5283 0.5281 8.8935 0.5221 0.5237 8.9115 0.5440 0.5346 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.3886 -0.4027 -0.4121 -0.8242 0.5298 0.5214 0.4644 0.4622 0.4711 -0.9082 0.4712 -0.9478 0.4815 0.4719 0.4749 -0.9129 0.4559 -0.9057 0.4640 -0.8767 0.4692 -0.8783 0.4717 0.4719 -0.8935 0.4779 0.4763 -0.9115 0.4560 0.4654 3.6646 1.0140 1.0010 0.9914 1.8026 0.7311 0.7509 0.7687 0.8131 0.7768 1.6588 0.8060 1.6248 0.7932 0.7625 0.8046 1.6354 0.7822 1.6470 0.8084 1.6761 0.7670 1.6809 0.7632 0.7819 1.7048 0.7949 0.7584 1.6361 0.7874 0.8051 3.6646 1.0140 1.0010 0.9914 1.8026 0.7311 0.7509 0.7687 0.8131 0.7768 1.6588 0.8060 1.6248 0.7932 0.7625 0.8046 1.6354 0.7822 1.6470 0.8084 1.6761 0.7670 1.6809 0.7632 0.7819 1.7048 0.7949 0.7584 1.6361 0.7874 0.8051 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9854 0.9346 0.8649 0.7885 0.4322 0.5151 0.2909 0.2279 0.7698 0.6534 0.1593 0.7393 0.6256 0.7616 0.1783 0.6348 0.6162 0.1528 0.1846 0.7689 0.6633 0.1450 0.7619 0.7621 0.7266 0.1610 0.6313 0.7562 0.1245 0.7606 0.6794 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013015475 -1010.510984947807 -1.65637 0.76207 -0.89430 17.20105 -15.80927 1.39178 8.92762 -7.84651 1.08111 1.97627 5.02327 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2454,-1.4606,-.7208;1.0051,-2.5173,-1.1965;-.4244,-.8404,-1.7791;-.6912,-1.9343,.2161;1.1348,-.4992,-.0188;.6478,.2612,.5956;1.8348,-.0268,-.6043;.3808,.5318,4.3204;.7728,2.936,-1.4708;.3412,-2.467,2.2001;2.8302,.7969,-1.3856;2.449,1.7101,-1.3021;.0912,1.2153,1.3533;-.7861,1.437,.9576;2.7315,.5682,-2.3165;-.0793,.8352,2.257;1.6427,3.168,-1.0704;1.473,3.1734,-.1228;-.2475,.0975,3.7343;.1618,-.7719,3.5329;.9053,-2.2741,2.9572;1.7225,-1.9586,2.5567;-3.3956,-.64,-.2624;-3.4191,-.7554,-1.2186;-2.6728,-1.2123,.0216;-2.2064,1.7604,.0717;-2.6911,.9088,-.0476;-2.8281,2.3698,.4828;-.7083,2.3771,-2.1747;-.4583,1.4883,-2.4471;-1.2949,2.2283,-1.4071; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.4947309945 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 1.752e-02 Time for diagonalization 0.016 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 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2454,-1.4606,-.7208;1.0051,-2.5173,-1.1965;-.4244,-.8404,-1.7791;-.6912,-1.9343,.2161;1.1348,-.4992,-.0188;.6478,.2612,.5956;1.8348,-.0268,-.6043;.3808,.5318,4.3204;.7728,2.936,-1.4708;.3412,-2.467,2.2001;2.8302,.7969,-1.3856;2.449,1.7101,-1.3021;.0912,1.2153,1.3533;-.7861,1.437,.9576;2.7315,.5682,-2.3165;-.0793,.8352,2.257;1.6427,3.168,-1.0704;1.473,3.1734,-.1228;-.2475,.0975,3.7343;.1618,-.7719,3.5329;.9053,-2.2741,2.9572;1.7225,-1.9586,2.5567;-3.3956,-.64,-.2624;-3.4191,-.7554,-1.2186;-2.6728,-1.2123,.0216;-2.2064,1.7604,.0717;-2.6911,.9088,-.0476;-2.8281,2.3698,.4828;-.7083,2.3771,-2.1747;-.4583,1.4883,-2.4471;-1.2949,2.2283,-1.4071; 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 2216 GEPOL Volume 1386.8377 GEPOL Surface-area 1039.3545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59901028 1077.49473099 -2088.09374128 -3546.86691138 1458.77317010 -0.08142652 -2014.93553226 1004.33652198 2.00623545 60.999926142842 60.999926142842 121.999852285683 -64.264151286594 -5.528360309889 -69.792511596483 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 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47.6591 47.7848 47.9845 48.0935 48.1186 48.1796 48.2025 48.2524 48.2853 48.3949 48.4251 48.4601 48.5725 48.6657 48.7062 48.7184 48.8179 48.8550 48.9702 49.0889 49.1608 49.2938 49.3741 49.5176 50.4993 51.0467 51.7882 52.3014 52.6643 52.9542 53.2370 53.4998 53.8461 54.2683 54.7606 55.4332 57.2480 61.2194 65.2551 65.7787 66.5067 67.5186 67.7619 68.5094 68.7400 68.8552 69.3476 69.6828 70.2628 72.4846 72.6439 72.9448 74.1827 74.3230 74.8597 75.0064 75.0890 76.2280 77.3624 81.6038 83.2583 88.3351 88.8957 89.2917 270.3513 687.0940 688.3937 690.0555 692.2891 693.1673 694.4751 695.8200 697.1362 699.7167 890.5950 891.2969 899.5439 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705661 -0.387773 -0.402484 -0.412425 -0.824943 0.529604 0.521182 0.464348 0.462305 0.471128 -0.908322 0.471286 -0.947579 0.481519 0.471899 0.475065 -0.913069 0.456069 -0.905770 0.464007 -0.876670 0.469157 -0.878524 0.471617 0.471878 -0.893395 0.477831 0.476385 -0.911586 0.456025 0.465574 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2943 9.3878 9.4025 9.4124 8.8249 0.4704 0.4788 0.5357 0.5377 0.5289 8.9083 0.5287 8.9476 0.5185 0.5281 0.5249 8.9131 0.5439 8.9058 0.5360 8.8767 0.5308 8.8785 0.5284 0.5281 8.8934 0.5222 0.5236 8.9116 0.5440 0.5344 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7057 -0.3878 -0.4025 -0.4124 -0.8249 0.5296 0.5212 0.4643 0.4623 0.4711 -0.9083 0.4713 -0.9476 0.4815 0.4719 0.4751 -0.9131 0.4561 -0.9058 0.4640 -0.8767 0.4692 -0.8785 0.4716 0.4719 -0.8934 0.4778 0.4764 -0.9116 0.4560 0.4656 3.6641 1.0151 1.0014 0.9910 1.8016 0.7310 0.7510 0.7687 0.8131 0.7769 1.6586 0.8060 1.6250 0.7932 0.7625 0.8044 1.6350 0.7818 1.6469 0.8083 1.6762 0.7669 1.6806 0.7632 0.7821 1.7050 0.7950 0.7583 1.6361 0.7876 0.8049 3.6641 1.0151 1.0014 0.9910 1.8016 0.7310 0.7510 0.7687 0.8131 0.7769 1.6586 0.8060 1.6250 0.7932 0.7625 0.8044 1.6350 0.7818 1.6469 0.8083 1.6762 0.7669 1.6806 0.7632 0.7821 1.7050 0.7950 0.7583 1.6361 0.7876 0.8049 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9865 0.9347 0.8635 0.7880 0.4313 0.5156 0.2918 0.2276 0.7699 0.6530 0.1596 0.7390 0.6257 0.7616 0.1782 0.6347 0.6160 0.1529 0.1846 0.7691 0.6631 0.1452 0.7621 0.7623 0.7262 0.1609 0.6315 0.7561 0.1245 0.7605 0.6794 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013012566 -1010.511005364527 -1.66562 0.78079 -0.88483 17.18171 -15.79510 1.38661 8.93762 -7.83898 1.09864 1.97804 5.02778 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2452,-1.463,-.7207;1.0046,-2.5198,-1.1971;-.4241,-.842,-1.7787;-.6917,-1.9373,.2157;1.1348,-.5025,-.0179;.6483,.2589,.5964;1.8346,-.0294,-.603;.3802,.5337,4.3182;.7723,2.9354,-1.4702;.3414,-2.4667,2.2006;2.8295,.796,-1.3844;2.4486,1.7091,-1.2985;.0924,1.2156,1.3519;-.7856,1.4358,.9571;2.7299,.5694,-2.3156;-.0767,.8382,2.2569;1.6411,3.1672,-1.0671;1.4689,3.1718,-.1198;-.2477,.0978,3.733;.163,-.771,3.5313;.9072,-2.2727,2.9557;1.7226,-1.9553,2.554;-3.3939,-.6388,-.2627;-3.4167,-.7543,-1.2187;-2.6722,-1.2122,.0218;-2.2049,1.7613,.072;-2.6908,.9111,-.0501;-2.8265,2.3714,.482;-.7097,2.379,-2.1739;-.46,1.491,-2.4491;-1.297,2.2275,-1.4074; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.5418616584 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 1.753e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.026 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2452,-1.463,-.7207;1.0046,-2.5198,-1.1971;-.4241,-.842,-1.7787;-.6917,-1.9373,.2157;1.1348,-.5025,-.0179;.6483,.2589,.5964;1.8346,-.0294,-.603;.3802,.5337,4.3182;.7723,2.9354,-1.4702;.3414,-2.4667,2.2006;2.8295,.796,-1.3844;2.4486,1.7091,-1.2985;.0924,1.2156,1.3519;-.7856,1.4358,.9571;2.7299,.5694,-2.3156;-.0767,.8382,2.2569;1.6411,3.1672,-1.0671;1.4689,3.1718,-.1198;-.2477,.0978,3.733;.163,-.771,3.5313;.9072,-2.2727,2.9557;1.7226,-1.9553,2.554;-3.3939,-.6388,-.2627;-3.4167,-.7543,-1.2187;-2.6722,-1.2122,.0218;-2.2049,1.7613,.072;-2.6908,.9111,-.0501;-2.8265,2.3714,.482;-.7097,2.379,-2.1739;-.46,1.491,-2.4491;-1.297,2.2275,-1.4074; 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 2217 GEPOL Volume 1386.9772 GEPOL Surface-area 1039.5626 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.59901664 1077.54186166 -2088.14087830 -3546.95886974 1458.81799144 -0.08143644 -2014.93587436 1004.33685772 2.00623512 60.999926211677 60.999926211677 121.999852423355 -64.264181483752 -5.528367189868 -69.792548673620 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8412 -681.6105 -681.5457 -530.8702 -530.5820 -530.5369 -530.5269 -530.4375 -530.3971 -530.2363 -530.1652 -530.1341 -192.2078 -35.6838 -34.4161 -34.3014 -31.2662 -30.7470 -30.6193 -30.4972 -30.3999 -30.1782 -30.0754 -29.8729 -29.7187 -17.6619 -17.1120 -16.4691 -16.2871 -16.2305 -16.1833 -16.1354 -16.0327 -15.9562 -15.9166 -15.8173 -15.2730 -15.0144 -13.6429 -13.2355 -13.1708 -13.0438 -12.8491 -12.7165 -12.4969 -12.4070 -12.2680 -12.1610 -12.0957 -11.9381 -11.6440 -11.5522 -11.1815 -10.3973 -10.3773 -10.3617 -10.3370 -10.2157 -10.1182 -10.0670 -9.9572 2.7064 3.5108 3.7877 4.4557 4.9342 5.0078 5.3337 5.8872 6.4325 6.8407 6.9769 7.6445 7.8255 8.3055 8.5248 8.7115 9.0075 9.1765 9.7625 10.0481 10.3791 11.2032 11.8760 13.2972 13.8842 15.0213 21.5338 22.2291 22.7443 22.9775 23.3486 23.3886 23.7203 23.8165 24.2957 24.3941 24.6897 25.2216 25.4148 25.5146 25.8238 26.1262 26.3805 26.8657 27.2940 27.5234 27.8090 27.9263 28.2553 28.6245 28.8068 29.0660 29.4352 30.0426 30.1683 30.6197 30.8196 31.0960 31.3780 31.5189 31.6553 31.7698 32.0451 32.4521 32.6080 32.6766 32.7131 33.0768 33.5528 33.7784 33.9451 34.1356 34.3552 34.8501 35.0970 35.5131 36.1080 36.7391 36.9191 37.1933 37.3758 37.9814 38.8517 39.1421 40.1585 41.4766 41.8460 42.5863 45.2012 45.8822 46.3359 47.0435 47.5714 47.6572 47.7849 47.9807 48.0945 48.1152 48.1804 48.2008 48.2484 48.2835 48.3947 48.4213 48.4562 48.5697 48.6659 48.7087 48.7190 48.8185 48.8537 48.9727 49.0875 49.1619 49.2942 49.3721 49.5174 50.4968 51.0427 51.7885 52.2991 52.6558 52.9504 53.2326 53.4997 53.8450 54.2621 54.7521 55.4352 57.2487 61.2262 65.2608 65.7817 66.5040 67.5158 67.7783 68.5168 68.7341 68.8432 69.3465 69.6793 70.2617 72.4932 72.6491 72.9508 74.1857 74.3470 74.8541 75.0020 75.0874 76.2327 77.3407 81.5793 83.2528 88.3280 88.8957 89.2908 270.3511 687.0906 688.3919 690.0584 692.2896 693.1632 694.4752 695.8251 697.1298 699.7022 890.5965 891.2990 899.5426 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705652 -0.387856 -0.402427 -0.412503 -0.824926 0.529635 0.521210 0.464335 0.462244 0.471123 -0.908307 0.471222 -0.947503 0.481599 0.471909 0.475024 -0.913121 0.456026 -0.905790 0.463993 -0.876713 0.469189 -0.878547 0.471615 0.471861 -0.893293 0.477890 0.476436 -0.911592 0.456013 0.465603 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2943 9.3879 9.4024 9.4125 8.8249 0.4704 0.4788 0.5357 0.5378 0.5289 8.9083 0.5288 8.9475 0.5184 0.5281 0.5250 8.9131 0.5440 8.9058 0.5360 8.8767 0.5308 8.8785 0.5284 0.5281 8.8933 0.5221 0.5236 8.9116 0.5440 0.5344 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7057 -0.3879 -0.4024 -0.4125 -0.8249 0.5296 0.5212 0.4643 0.4622 0.4711 -0.9083 0.4712 -0.9475 0.4816 0.4719 0.4750 -0.9131 0.4560 -0.9058 0.4640 -0.8767 0.4692 -0.8785 0.4716 0.4719 -0.8933 0.4779 0.4764 -0.9116 0.4560 0.4656 3.6641 1.0150 1.0014 0.9909 1.8018 0.7310 0.7510 0.7687 0.8131 0.7769 1.6586 0.8060 1.6252 0.7931 0.7625 0.8045 1.6349 0.7820 1.6468 0.8084 1.6761 0.7669 1.6806 0.7632 0.7821 1.7053 0.7949 0.7583 1.6361 0.7874 0.8049 3.6641 1.0150 1.0014 0.9909 1.8018 0.7310 0.7510 0.7687 0.8131 0.7769 1.6586 0.8060 1.6252 0.7931 0.7625 0.8045 1.6349 0.7820 1.6468 0.8084 1.6761 0.7669 1.6806 0.7632 0.7821 1.7053 0.7949 0.7583 1.6361 0.7874 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 0.9350 0.8634 0.7880 0.4312 0.5157 0.2918 0.2275 0.7699 0.6530 0.1596 0.7390 0.6258 0.7616 0.1781 0.6345 0.6161 0.1530 0.1846 0.7690 0.6631 0.1452 0.7621 0.7623 0.7262 0.1608 0.6315 0.7561 0.1247 0.7606 0.6791 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 16 12 13 12 15 13 25 15 18 16 17 18 19 19 20 20 21 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013014598 -1010.511010086402 -1.66742 0.77675 -0.89067 17.20574 -15.81201 1.39373 8.93466 -7.84050 1.09415 1.98316 5.04080 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2452,-1.463,-.7207;1.0046,-2.5198,-1.1971;-.4241,-.842,-1.7787;-.6917,-1.9373,.2157;1.1348,-.5025,-.0179;.6483,.2589,.5964;1.8346,-.0294,-.603;.3802,.5337,4.3182;.7723,2.9354,-1.4702;.3414,-2.4667,2.2006;2.8295,.796,-1.3844;2.4486,1.7091,-1.2985;.0924,1.2156,1.3519;-.7856,1.4358,.9571;2.7299,.5694,-2.3156;-.0767,.8382,2.2569;1.6411,3.1672,-1.0671;1.4689,3.1718,-.1198;-.2477,.0978,3.733;.163,-.771,3.5313;.9072,-2.2727,2.9557;1.7226,-1.9553,2.554;-3.3939,-.6388,-.2627;-3.4167,-.7543,-1.2187;-2.6722,-1.2122,.0218;-2.2049,1.7613,.072;-2.6908,.9111,-.0501;-2.8265,2.3714,.482;-.7097,2.379,-2.1739;-.46,1.491,-2.4491;-1.297,2.2275,-1.4074; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1077.5418616584 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 1.753e-02 Time for diagonalization 0.016 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 0.027 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,13,5,6;19;17;21;11;23;26;29/E:(2,3,4);;;;;;;/CRV:1.4,5.3,6.3,7.2;;;;;;;/rA:31nB4FFFO3H2HHHHOHO3HHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.2452,-1.463,-.7207;1.0046,-2.5198,-1.1971;-.4241,-.842,-1.7787;-.6917,-1.9373,.2157;1.1348,-.5025,-.0179;.6483,.2589,.5964;1.8346,-.0294,-.603;.3802,.5337,4.3182;.7723,2.9354,-1.4702;.3414,-2.4667,2.2006;2.8295,.796,-1.3844;2.4486,1.7091,-1.2985;.0924,1.2156,1.3519;-.7856,1.4358,.9571;2.7299,.5694,-2.3156;-.0767,.8382,2.2569;1.6411,3.1672,-1.0671;1.4689,3.1718,-.1198;-.2477,.0978,3.733;.163,-.771,3.5313;.9072,-2.2727,2.9557;1.7226,-1.9553,2.554;-3.3939,-.6388,-.2627;-3.4167,-.7543,-1.2187;-2.6722,-1.2122,.0218;-2.2049,1.7613,.072;-2.6908,.9111,-.0501;-2.8265,2.3714,.482;-.7097,2.379,-2.1739;-.46,1.491,-2.4491;-1.297,2.2275,-1.4074; 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 2217 GEPOL Volume 1386.9772 GEPOL Surface-area 1039.5626 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1010.59899954 1077.54186166 -2088.14086120 -3546.95814793 1458.81728673 -0.08145006 -2014.93551378 1004.33651424 2.00623545 60.999926198521 60.999926198521 121.999852397041 -64.264224373232 -5.528369753076 -69.792594126309 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 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