Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.779,-1.5222,1.2254;.8295,-2.9012,.9666;-.5402,-1.0682,1.0564;1.161,-1.3115,2.5701;1.6348,-.7705,.3075;2.556,-1.0513,.354;-1.993,.8611,1.122;-1.1717,-2.5866,-1.0482;-2.4048,1.4521,.4801;-1.2123,2.2729,-.0944;.9647,-.7253,-2.3529;1.7109,-1.0363,-2.877;-2.6069,.8752,-.2929;1.2697,-.7273,-1.4201;-1.2866,-2.2814,-1.9556;-.4414,-1.8348,-2.1666;1.6112,1.9556,.6496;1.411,1.9943,1.6139;1.6774,.991,.4697;1.0534,1.7318,3.3193;1.0365,.7668,3.2948;1.8653,1.9432,3.7964;-.5427,1.5149,-2.7983;-1.395,1.0635,-2.6415;.1071,.7821,-2.7316;-.4199,2.707,-.57;.447,2.399,-.0561;-.4098,2.2665,-1.5066;-2.7083,.007,-1.7943;-3.5726,-.1321,-2.1929;-2.2524,-.8688,-1.8172; 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 1085.8034495984 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.094e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.026 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.779,-1.5222,1.2254;.8295,-2.9012,.9666;-.5402,-1.0682,1.0564;1.161,-1.3115,2.5701;1.6348,-.7705,.3075;2.556,-1.0513,.354;-1.993,.8611,1.122;-1.1717,-2.5866,-1.0482;-2.4048,1.4521,.4801;-1.2123,2.2729,-.0944;.9647,-.7253,-2.3529;1.7109,-1.0363,-2.877;-2.6069,.8752,-.2929;1.2697,-.7273,-1.4201;-1.2866,-2.2814,-1.9556;-.4414,-1.8348,-2.1666;1.6112,1.9556,.6496;1.411,1.9943,1.6139;1.6774,.991,.4697;1.0534,1.7318,3.3193;1.0365,.7668,3.2948;1.8653,1.9432,3.7964;-.5427,1.5149,-2.7983;-1.395,1.0635,-2.6415;.1071,.7821,-2.7316;-.4199,2.707,-.57;.447,2.399,-.0561;-.4098,2.2665,-1.5066;-2.7083,.007,-1.7943;-3.5726,-.1321,-2.1929;-2.2524,-.8688,-1.8172; 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 2200 GEPOL Volume 1382.2095 GEPOL Surface-area 1004.0975 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61014280 1085.80344960 -2096.41359240 -3563.96715717 1467.55356477 -0.07838768 -2014.86260286 1004.25246005 2.00633076 60.999963294182 60.999963294182 121.999926588365 -64.254291477982 -5.532577192969 -69.786868670951 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 -681.3717 -681.3672 -681.2402 -531.2760 -530.5324 -530.5069 -530.4643 -530.3882 -530.3546 -530.3367 -530.2336 -530.2278 -191.7725 -35.2765 -34.0045 -33.9303 -31.7759 -30.6745 -30.5935 -30.4827 -30.2788 -30.2083 -30.0932 -29.8092 -29.7357 -17.0939 -17.0464 -16.8012 -16.3995 -16.2330 -16.2047 -16.1478 -16.0645 -15.9814 -15.8863 -15.6339 -14.9212 -14.8043 -13.6176 -13.4238 -13.0286 -12.9334 -12.7592 -12.6098 -12.4887 -12.4669 -12.3173 -12.1999 -11.8578 -11.7128 -11.6175 -11.2417 -10.9149 -10.4143 -10.3790 -10.3424 -10.2880 -10.2403 -10.2080 -10.1068 -9.9381 2.7334 3.6333 3.9856 4.6489 4.8034 5.0363 5.7210 6.1885 6.6070 7.3410 7.6447 7.7971 8.1340 8.4693 8.5394 8.9300 9.2106 9.4030 9.7152 9.9419 10.5152 10.9184 12.5846 13.4002 14.1100 15.2463 20.6143 21.0478 22.3892 22.9908 23.3007 23.6571 23.8925 24.1785 24.2267 24.4432 24.7137 25.3753 25.8175 25.9940 26.1257 26.2948 26.3541 26.6541 27.0377 27.3273 27.6667 27.9553 28.4710 28.9490 29.0688 29.5561 29.9489 30.2778 30.4693 30.8194 31.0316 31.3944 31.6634 31.7796 31.9798 32.0819 32.2407 32.6386 32.8361 32.9373 33.3104 33.5821 33.9803 34.1755 34.3912 34.6119 35.0500 35.2648 35.8912 36.5113 36.5617 36.8259 37.3647 37.7221 37.9984 38.2756 38.7873 39.0631 40.0906 40.6353 41.2134 41.8677 45.2190 46.3441 46.6385 46.9813 47.0085 47.4238 47.7152 47.8750 47.9602 48.0259 48.0614 48.1139 48.1435 48.3488 48.3697 48.3887 48.4340 48.4875 48.6788 48.6917 48.8106 48.9003 49.0716 49.1968 49.2487 49.4438 49.4800 49.6890 49.9712 50.6552 50.9287 51.6777 52.0968 52.7297 52.9954 53.1808 53.5005 54.1330 54.4305 54.9533 56.2965 57.0577 62.6161 65.5779 66.1213 67.2990 67.5854 67.7470 68.3118 68.4679 69.1050 69.5508 70.0820 71.7463 72.7298 72.8944 73.3810 73.7450 74.1232 74.3734 74.9250 74.9711 75.4826 78.0753 79.2846 84.8039 87.4588 88.8932 89.1263 270.6784 687.2818 688.8277 691.6747 693.0045 693.9936 695.0198 695.5991 696.5513 698.5147 890.6014 891.3211 899.1934 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.699525 -0.415156 -0.417454 -0.419994 -0.767168 0.480805 0.465966 0.465778 -0.905187 0.495083 -0.893881 0.474909 0.474058 0.488595 -0.909098 0.465294 -0.938635 0.467733 0.481986 -0.880607 0.467488 0.470948 -0.924362 0.463445 0.471158 -0.910974 0.507120 0.498388 -0.897680 0.471830 0.470089 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3005 9.4152 9.4175 9.4200 8.7672 0.5192 0.5340 0.5342 8.9052 0.5049 8.8939 0.5251 0.5259 0.5114 8.9091 0.5347 8.9386 0.5323 0.5180 8.8806 0.5325 0.5291 8.9244 0.5366 0.5288 8.9110 0.4929 0.5016 8.8977 0.5282 0.5299 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6995 -0.4152 -0.4175 -0.4200 -0.7672 0.4808 0.4660 0.4658 -0.9052 0.4951 -0.8939 0.4749 0.4741 0.4886 -0.9091 0.4653 -0.9386 0.4677 0.4820 -0.8806 0.4675 0.4709 -0.9244 0.4634 0.4712 -0.9110 0.5071 0.4984 -0.8977 0.4718 0.4701 3.6686 0.9796 0.9785 0.9813 1.8955 0.7486 0.7786 0.7754 1.6627 0.7844 1.7042 0.7604 0.7985 0.7787 1.6432 0.8050 1.6329 0.8065 0.7892 1.6703 0.7845 0.7631 1.6477 0.8050 0.8004 1.6688 0.7666 0.7789 1.6901 0.7625 0.8052 3.6686 0.9796 0.9785 0.9813 1.8955 0.7486 0.7786 0.7754 1.6627 0.7844 1.7042 0.7604 0.7985 0.7787 1.6432 0.8050 1.6329 0.8065 0.7892 1.6703 0.7845 0.7631 1.6477 0.8050 0.8004 1.6688 0.7666 0.7789 1.6901 0.7625 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 0.9399 0.9045 0.8967 0.8474 0.7403 0.1307 0.1304 0.7517 0.7577 0.2210 0.6531 0.5625 0.7581 0.6404 0.1302 0.1318 0.1424 0.6744 0.1690 0.6561 0.6527 0.2616 0.1509 0.7315 0.7648 0.6878 0.6683 0.2429 0.1168 0.5041 0.5365 0.7608 0.6327 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013371747 -1010.515333699267 -4.71914 5.81612 1.09697 14.74261 -14.39555 0.34706 -13.92574 12.70402 -1.22173 1.67822 4.26570 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7809,-1.5214,1.2262;.8347,-2.8992,.9687;-.5368,-1.07,1.0514;1.1562,-1.3093,2.572;1.6372,-.7708,.3104;2.5582,-1.051,.3599;-1.9892,.852,1.115;-1.1728,-2.5848,-1.0519;-2.4028,1.45,.4821;-1.2154,2.2717,-.0944;.9677,-.729,-2.352;1.7162,-1.0371,-2.8732;-2.6103,.8803,-.2945;1.2683,-.7297,-1.4175;-1.2903,-2.2802,-1.9575;-.4452,-1.8352,-2.172;1.6112,1.9574,.6485;1.4187,1.9967,1.6135;1.6756,.9931,.4702;1.0551,1.7323,3.3153;1.0339,.7678,3.2963;1.8681,1.9408,3.7876;-.5422,1.5132,-2.7961;-1.3957,1.0625,-2.6419;.1075,.7806,-2.7271;-.4225,2.7058,-.5678;.4437,2.4003,-.051;-.4106,2.2657,-1.504;-2.7108,.0101,-1.7961;-3.5766,-.1299,-2.1918;-2.2552,-.8662,-1.8184; 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 1086.0243034483 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.083e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7809,-1.5214,1.2262;.8347,-2.8992,.9687;-.5368,-1.07,1.0514;1.1562,-1.3093,2.572;1.6372,-.7708,.3104;2.5582,-1.051,.3599;-1.9892,.852,1.115;-1.1728,-2.5848,-1.0519;-2.4028,1.45,.4821;-1.2154,2.2717,-.0944;.9677,-.729,-2.352;1.7162,-1.0371,-2.8732;-2.6103,.8803,-.2945;1.2683,-.7297,-1.4175;-1.2903,-2.2802,-1.9575;-.4452,-1.8352,-2.172;1.6112,1.9574,.6485;1.4187,1.9967,1.6135;1.6756,.9931,.4702;1.0551,1.7323,3.3153;1.0339,.7678,3.2963;1.8681,1.9408,3.7876;-.5422,1.5132,-2.7961;-1.3957,1.0625,-2.6419;.1075,.7806,-2.7271;-.4225,2.7058,-.5678;.4437,2.4003,-.051;-.4106,2.2657,-1.504;-2.7108,.0101,-1.7961;-3.5766,-.1299,-2.1918;-2.2552,-.8662,-1.8184; 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 2203 GEPOL Volume 1381.8439 GEPOL Surface-area 1003.9822 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61035324 1086.02430345 -2096.63465669 -3564.40520282 1467.77054613 -0.07825230 -2014.89388908 1004.28353584 2.00629983 60.999961594064 60.999961594064 121.999923188128 -64.257569988392 -5.532882057257 -69.790452045649 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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-16.1607 -16.0714 -15.9825 -15.8921 -15.6415 -14.9284 -14.8121 -13.6193 -13.4285 -13.0329 -12.9359 -12.7619 -12.6165 -12.4915 -12.4712 -12.3228 -12.2037 -11.8579 -11.7146 -11.6183 -11.2406 -10.9155 -10.4139 -10.3810 -10.3428 -10.2911 -10.2411 -10.2143 -10.1126 -9.9375 2.7357 3.6405 3.9887 4.6582 4.8107 5.0383 5.7263 6.2009 6.6118 7.3445 7.6453 7.8032 8.1391 8.4673 8.5476 8.9310 9.2142 9.4178 9.7101 9.9511 10.5265 10.9442 12.6161 13.4251 14.1169 15.2863 20.6138 21.0400 22.3781 22.9968 23.2930 23.6646 23.8922 24.1803 24.2201 24.4421 24.7098 25.3851 25.8196 26.0048 26.1299 26.2980 26.3616 26.6591 27.0406 27.3379 27.6801 27.9530 28.4787 28.9564 29.0686 29.5467 29.9481 30.2739 30.4603 30.8255 31.0291 31.3805 31.6588 31.7699 31.9826 32.0749 32.2416 32.6393 32.8374 32.9397 33.3068 33.5951 33.9780 34.1753 34.4029 34.6171 35.0533 35.2715 35.8910 36.5176 36.5689 36.8356 37.3713 37.7397 37.9955 38.2772 38.8159 39.0549 40.1125 40.6880 41.2223 41.8870 45.2444 46.3650 46.6746 46.9872 47.0116 47.4194 47.7176 47.8677 47.9553 48.0202 48.0533 48.1170 48.1420 48.3442 48.3640 48.3830 48.4310 48.4820 48.6735 48.6869 48.8125 48.9057 49.0759 49.2215 49.2915 49.4550 49.4895 49.6843 49.9835 50.6546 50.9380 51.6908 52.1040 52.7330 53.0022 53.1877 53.5000 54.1271 54.4265 54.9609 56.3066 57.0821 62.6880 65.6170 66.1527 67.3400 67.6347 67.7427 68.3085 68.4512 69.1258 69.5360 70.1153 71.7843 72.7671 72.9509 73.4272 73.7556 74.1280 74.3669 74.9087 74.9661 75.5114 78.1169 79.3140 84.8471 87.5017 88.9408 89.1702 270.7441 687.2848 688.8398 691.6810 692.9906 693.9939 695.0079 695.5812 696.5512 698.5195 890.6379 891.3405 899.2372 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.696768 -0.414347 -0.416455 -0.419717 -0.766443 0.480713 0.465946 0.465863 -0.905151 0.495272 -0.894089 0.474825 0.474063 0.488638 -0.909157 0.465263 -0.938660 0.467932 0.481974 -0.880719 0.467605 0.470959 -0.924404 0.463507 0.471002 -0.911257 0.507251 0.498397 -0.897535 0.471829 0.470128 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3032 9.4143 9.4165 9.4197 8.7664 0.5193 0.5341 0.5341 8.9052 0.5047 8.8941 0.5252 0.5259 0.5114 8.9092 0.5347 8.9387 0.5321 0.5180 8.8807 0.5324 0.5290 8.9244 0.5365 0.5290 8.9113 0.4927 0.5016 8.8975 0.5282 0.5299 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6968 -0.4143 -0.4165 -0.4197 -0.7664 0.4807 0.4659 0.4659 -0.9052 0.4953 -0.8941 0.4748 0.4741 0.4886 -0.9092 0.4653 -0.9387 0.4679 0.4820 -0.8807 0.4676 0.4710 -0.9244 0.4635 0.4710 -0.9113 0.5073 0.4984 -0.8975 0.4718 0.4701 3.6721 0.9804 0.9795 0.9816 1.8961 0.7487 0.7788 0.7752 1.6628 0.7842 1.7037 0.7605 0.7985 0.7787 1.6431 0.8050 1.6329 0.8064 0.7892 1.6703 0.7845 0.7630 1.6475 0.8050 0.8005 1.6683 0.7665 0.7790 1.6905 0.7625 0.8051 3.6721 0.9804 0.9795 0.9816 1.8961 0.7487 0.7788 0.7752 1.6628 0.7842 1.7037 0.7605 0.7985 0.7787 1.6431 0.8050 1.6329 0.8064 0.7892 1.6703 0.7845 0.7630 1.6475 0.8050 0.8005 1.6683 0.7665 0.7790 1.6905 0.7625 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 0.9411 0.9053 0.8971 0.8485 0.7405 0.1306 0.1301 0.7514 0.7577 0.2213 0.6533 0.5621 0.7582 0.6404 0.1298 0.1316 0.1424 0.6748 0.1686 0.6560 0.6531 0.2617 0.1510 0.7315 0.7648 0.6876 0.6686 0.2427 0.1169 0.5039 0.5368 0.7608 0.6329 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013372841 -1010.515489384682 -4.73624 5.82360 1.08737 14.73772 -14.38798 0.34973 -13.92683 12.70767 -1.21916 1.67064 4.24643 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7832,-1.5195,1.2279;.8414,-2.8961,.9722;-.5332,-1.0711,1.0485;1.1517,-1.3062,2.5749;1.6409,-.7691,.3162;2.5614,-1.0495,.3685;-1.9874,.8444,1.11;-1.1812,-2.5815,-1.0595;-2.4021,1.4453,.4811;-1.2143,2.2643,-.0882;.9737,-.7334,-2.3481;1.7233,-1.0397,-2.868;-2.6099,.8764,-.2955;1.2707,-.7356,-1.4125;-1.2961,-2.2768,-1.9643;-.4494,-1.8347,-2.1771;1.6125,1.9633,.6499;1.4149,1.9999,1.6132;1.6792,.9998,.472;1.0587,1.7336,3.3124;1.0348,.7696,3.2916;1.8761,1.9372,3.7768;-.5421,1.5098,-2.7924;-1.3966,1.06,-2.6395;.1082,.7782,-2.7213;-.4249,2.703,-.5632;.4455,2.3979,-.0537;-.4173,2.2682,-1.5011;-2.7172,.0151,-1.8017;-3.5849,-.1243,-2.1941;-2.2629,-.8619,-1.8253; 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 1086.0773639967 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.073e-02 Time for diagonalization 0.020 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 0.032 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7832,-1.5195,1.2279;.8414,-2.8961,.9722;-.5332,-1.0711,1.0485;1.1517,-1.3062,2.5749;1.6409,-.7691,.3162;2.5614,-1.0495,.3685;-1.9874,.8444,1.11;-1.1812,-2.5815,-1.0595;-2.4021,1.4453,.4811;-1.2143,2.2643,-.0882;.9737,-.7334,-2.3481;1.7233,-1.0397,-2.868;-2.6099,.8764,-.2955;1.2707,-.7356,-1.4125;-1.2961,-2.2768,-1.9643;-.4494,-1.8347,-2.1771;1.6125,1.9633,.6499;1.4149,1.9999,1.6132;1.6792,.9998,.472;1.0587,1.7336,3.3124;1.0348,.7696,3.2916;1.8761,1.9372,3.7768;-.5421,1.5098,-2.7924;-1.3966,1.06,-2.6395;.1082,.7782,-2.7213;-.4249,2.703,-.5632;.4455,2.3979,-.0537;-.4173,2.2682,-1.5011;-2.7172,.0151,-1.8017;-3.5849,-.1243,-2.1941;-2.2629,-.8619,-1.8253; 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 2199 GEPOL Volume 1381.1420 GEPOL Surface-area 1003.8794 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1010.61043585 1086.07736400 -2096.68779985 -3564.48410750 1467.79630765 -0.07828485 -2014.91476752 1004.30433167 2.00627908 60.999959270969 60.999959270969 121.999918541938 -64.260246196483 -5.533146555993 -69.793392752476 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 -681.3711 -681.3590 -681.2306 -531.2693 -530.5201 -530.5092 -530.4726 -530.3953 -530.3501 -530.3406 -530.2329 -530.2203 -191.7349 -35.2958 -34.0140 -33.9349 -31.7852 -30.6758 -30.6196 -30.4985 -30.2858 -30.2257 -30.1071 -29.8200 -29.7476 -17.1004 -17.0612 -16.8109 -16.4081 -16.2384 -16.2052 -16.1675 -16.0745 -15.9842 -15.8959 -15.6462 -14.9326 -14.8185 -13.6180 -13.4295 -13.0342 -12.9373 -12.7609 -12.6201 -12.4950 -12.4729 -12.3312 -12.2098 -11.8565 -11.7155 -11.6184 -11.2365 -10.9138 -10.4129 -10.3853 -10.3448 -10.2920 -10.2438 -10.2128 -10.1160 -9.9349 2.7366 3.6459 3.9915 4.6641 4.8167 5.0375 5.7314 6.2145 6.6175 7.3509 7.6487 7.8123 8.1507 8.4645 8.5608 8.9344 9.2154 9.4268 9.7056 9.9591 10.5397 10.9723 12.6566 13.4508 14.1274 15.3294 20.6126 21.0273 22.3704 23.0153 23.2899 23.6713 23.8939 24.1832 24.2244 24.4401 24.7128 25.3877 25.8269 26.0168 26.1350 26.3099 26.3728 26.6639 27.0416 27.3459 27.6875 27.9490 28.4884 28.9641 29.0735 29.5378 29.9501 30.2665 30.4541 30.8229 31.0314 31.3635 31.6563 31.7730 31.9829 32.0763 32.2381 32.6414 32.8438 32.9416 33.3084 33.6112 33.9696 34.1714 34.4116 34.6160 35.0540 35.2850 35.8829 36.5165 36.5847 36.8393 37.3945 37.7528 37.9832 38.2773 38.8221 39.0616 40.1150 40.7046 41.2507 41.9189 45.2760 46.3908 46.7113 47.0077 47.0094 47.4225 47.7172 47.8646 47.9502 48.0160 48.0503 48.1194 48.1457 48.3411 48.3615 48.3764 48.4294 48.4851 48.6731 48.6858 48.7996 48.9060 49.0745 49.2434 49.3436 49.4617 49.4963 49.6922 50.0005 50.6694 50.9454 51.6896 52.1080 52.7460 53.0100 53.2037 53.4924 54.1469 54.4251 54.9810 56.3222 57.1085 62.7771 65.6507 66.1865 67.3801 67.6817 67.7460 68.3185 68.4823 69.1619 69.5265 70.1292 71.8244 72.7975 72.9689 73.4569 73.7471 74.1322 74.3978 74.8964 74.9438 75.5229 78.1741 79.3480 84.9030 87.5425 88.9847 89.2300 270.8194 687.2874 688.8605 691.6982 692.9954 694.0206 695.0002 695.5656 696.5546 698.5359 890.6797 891.3596 899.2764 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 O H O H H H O H O H H O H H O H H O H H O H H 0.693724 -0.413502 -0.415316 -0.419657 -0.765481 0.480572 0.466010 0.465892 -0.904909 0.495382 -0.894425 0.474669 0.474059 0.488582 -0.908777 0.465029 -0.938337 0.468112 0.481669 -0.880602 0.467626 0.470946 -0.924714 0.463657 0.470675 -0.911404 0.507285 0.498345 -0.897381 0.472011 0.470262 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3063 9.4135 9.4153 9.4197 8.7655 0.5194 0.5340 0.5341 8.9049 0.5046 8.8944 0.5253 0.5259 0.5114 8.9088 0.5350 8.9383 0.5319 0.5183 8.8806 0.5324 0.5291 8.9247 0.5363 0.5293 8.9114 0.4927 0.5017 8.8974 0.5280 0.5297 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6937 -0.4135 -0.4153 -0.4197 -0.7655 0.4806 0.4660 0.4659 -0.9049 0.4954 -0.8944 0.4747 0.4741 0.4886 -0.9088 0.4650 -0.9383 0.4681 0.4817 -0.8806 0.4676 0.4709 -0.9247 0.4637 0.4707 -0.9114 0.5073 0.4983 -0.8974 0.4720 0.4703 3.6759 0.9812 0.9809 0.9814 1.8970 0.7488 0.7788 0.7750 1.6633 0.7840 1.7028 0.7607 0.7986 0.7788 1.6434 0.8052 1.6333 0.8063 0.7895 1.6708 0.7846 0.7630 1.6469 0.8049 0.8009 1.6680 0.7664 0.7792 1.6910 0.7623 0.8048 3.6759 0.9812 0.9809 0.9814 1.8970 0.7488 0.7788 0.7750 1.6633 0.7840 1.7028 0.7607 0.7986 0.7788 1.6434 0.8052 1.6333 0.8063 0.7895 1.6708 0.7846 0.7630 1.6469 0.8049 0.8009 1.6680 0.7664 0.7792 1.6910 0.7623 0.8048 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9426 0.9066 0.8967 0.8501 0.7407 0.1306 0.1294 0.7512 0.7580 0.2220 0.6534 0.5612 0.7583 0.6405 0.1292 0.1312 0.1424 0.6757 0.1682 0.6554 0.6541 0.2618 0.1516 0.7311 0.7648 0.6870 0.6692 0.2420 0.1174 0.5036 0.5377 0.7606 0.6331 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013371006 -1010.515534558864 -4.75973 5.83118 1.07145 14.71557 -14.37620 0.33936 -13.94675 12.72070 -1.22605 1.66325 4.22764 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7842,-1.5183,1.2295;.8453,-2.8947,.9757;-.5321,-1.072,1.0475;1.1492,-1.3032,2.5774;1.643,-.7679,.3198;2.5635,-1.0481,.3737;-1.9844,.8353,1.106;-1.1872,-2.5791,-1.0646;-2.4012,1.4402,.4821;-1.2179,2.2627,-.0879;.9777,-.7362,-2.3449;1.7282,-1.0417,-2.864;-2.6123,.8749,-.2964;1.2734,-.7376,-1.4091;-1.3003,-2.2739,-1.9695;-.4526,-1.8337,-2.1808;1.6135,1.9674,.6488;1.4194,2.0027,1.6131;1.6807,1.0042,.4706;1.0619,1.7342,3.3092;1.0353,.7702,3.2882;1.8813,1.9352,3.7716;-.5424,1.5073,-2.7906;-1.3976,1.0586,-2.6379;.1074,.7755,-2.7208;-.4272,2.7015,-.5615;.4421,2.4021,-.0464;-.4137,2.2616,-1.4963;-2.7219,.0185,-1.8055;-3.59,-.1203,-2.1973;-2.2682,-.8588,-1.83; 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 1086.0013777012 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.071e-02 Time for diagonalization 0.020 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 0.032 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7842,-1.5183,1.2295;.8453,-2.8947,.9757;-.5321,-1.072,1.0475;1.1492,-1.3032,2.5774;1.643,-.7679,.3198;2.5635,-1.0481,.3737;-1.9844,.8353,1.106;-1.1872,-2.5791,-1.0646;-2.4012,1.4402,.4821;-1.2179,2.2627,-.0879;.9777,-.7362,-2.3449;1.7282,-1.0417,-2.864;-2.6123,.8749,-.2964;1.2734,-.7376,-1.4091;-1.3003,-2.2739,-1.9695;-.4526,-1.8337,-2.1808;1.6135,1.9674,.6488;1.4194,2.0027,1.6131;1.6807,1.0042,.4706;1.0619,1.7342,3.3092;1.0353,.7702,3.2882;1.8813,1.9352,3.7716;-.5424,1.5073,-2.7906;-1.3976,1.0586,-2.6379;.1074,.7755,-2.7208;-.4272,2.7015,-.5615;.4421,2.4021,-.0464;-.4137,2.2616,-1.4963;-2.7219,.0185,-1.8055;-3.59,-.1203,-2.1973;-2.2682,-.8588,-1.83; 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 2204 GEPOL Volume 1381.0824 GEPOL Surface-area 1004.1188 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61046209 1086.00137770 -2096.61183979 -3564.32601928 1467.71417949 -0.07830139 -2014.91416504 1004.30370295 2.00627973 60.999963636423 60.999963636423 121.999927272847 -64.260339325656 -5.533161513384 -69.793500839040 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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47.7221 47.8651 47.9486 48.0144 48.0504 48.1242 48.1470 48.3403 48.3626 48.3802 48.4281 48.4829 48.6698 48.6877 48.8147 48.9090 49.0715 49.2468 49.3553 49.4655 49.5047 49.6914 50.0056 50.6611 50.9563 51.6996 52.1125 52.7410 53.0371 53.1891 53.4867 54.1491 54.4274 54.9881 56.3209 57.1064 62.8035 65.6618 66.1914 67.3819 67.6860 67.7346 68.3056 68.4760 69.1780 69.5241 70.1186 71.8332 72.7919 72.9806 73.4737 73.7334 74.1229 74.3841 74.8899 74.9467 75.5216 78.1787 79.3601 84.9170 87.5467 88.9915 89.2461 270.8392 687.2894 688.8766 691.7076 692.9941 694.0245 694.9884 695.5531 696.5521 698.5432 890.6870 891.3540 899.2764 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 O H O H H H O H O H H O H H O H H O H H O H H 0.693172 -0.413267 -0.414962 -0.419870 -0.765159 0.480527 0.466002 0.465932 -0.904850 0.495505 -0.894596 0.474544 0.474084 0.488462 -0.908520 0.464874 -0.938099 0.468237 0.481368 -0.880584 0.467654 0.470996 -0.924764 0.463702 0.470521 -0.911505 0.507281 0.498177 -0.897308 0.472124 0.470323 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3068 9.4133 9.4150 9.4199 8.7652 0.5195 0.5340 0.5341 8.9049 0.5045 8.8946 0.5255 0.5259 0.5115 8.9085 0.5351 8.9381 0.5318 0.5186 8.8806 0.5323 0.5290 8.9248 0.5363 0.5295 8.9115 0.4927 0.5018 8.8973 0.5279 0.5297 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6932 -0.4133 -0.4150 -0.4199 -0.7652 0.4805 0.4660 0.4659 -0.9049 0.4955 -0.8946 0.4745 0.4741 0.4885 -0.9085 0.4649 -0.9381 0.4682 0.4814 -0.8806 0.4677 0.4710 -0.9248 0.4637 0.4705 -0.9115 0.5073 0.4982 -0.8973 0.4721 0.4703 3.6765 0.9815 0.9814 0.9811 1.8972 0.7488 0.7790 0.7748 1.6635 0.7838 1.7022 0.7608 0.7985 0.7790 1.6436 0.8054 1.6337 0.8062 0.7898 1.6710 0.7848 0.7629 1.6467 0.8050 0.8010 1.6677 0.7665 0.7794 1.6912 0.7622 0.8047 3.6765 0.9815 0.9814 0.9811 1.8972 0.7488 0.7790 0.7748 1.6635 0.7838 1.7022 0.7608 0.7985 0.7790 1.6436 0.8054 1.6337 0.8062 0.7898 1.6710 0.7848 0.7629 1.6467 0.8050 0.8010 1.6677 0.7665 0.7794 1.6912 0.7622 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 0.9432 0.9067 0.8960 0.8509 0.7407 0.1306 0.1289 0.7509 0.7581 0.2223 0.6535 0.5607 0.7584 0.6406 0.1287 0.1308 0.1424 0.6763 0.1680 0.6549 0.6549 0.2621 0.1521 0.7308 0.7648 0.6867 0.6697 0.2418 0.1177 0.5035 0.5381 0.7605 0.6332 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013368271 -1010.515533422106 -4.76833 5.83403 1.06570 14.70186 -14.36862 0.33324 -13.96143 12.73727 -1.22416 1.65690 4.21152 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7845,-1.5169,1.2315;.8475,-2.894,.9796;-.5327,-1.0726,1.0466;1.1469,-1.2993,2.5803;1.6445,-.7665,.3225;2.5651,-1.0465,.3776;-1.9825,.8228,1.1024;-1.1924,-2.577,-1.0683;-2.4003,1.434,.4846;-1.2198,2.2591,-.0858;.9806,-.7388,-2.3421;1.7325,-1.0433,-2.8602;-2.6166,.8759,-.2981;1.2758,-.7384,-1.4063;-1.3043,-2.2709,-1.9737;-.4556,-1.8324,-2.1839;1.6148,1.9708,.6478;1.4225,2.0062,1.6133;1.684,1.0076,.4702;1.0657,1.7349,3.3073;1.0354,.7706,3.2858;1.8879,1.9332,3.7675;-.5421,1.5048,-2.7893;-1.3976,1.0561,-2.6386;.1079,.7736,-2.7173;-.4295,2.7004,-.5592;.4413,2.4021,-.0457;-.4155,2.2622,-1.4946;-2.7254,.0212,-1.8091;-3.5935,-.1166,-2.201;-2.2722,-.856,-1.834; 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 1085.8333329351 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.075e-02 Time for diagonalization 0.019 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 0.031 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7845,-1.5169,1.2315;.8475,-2.894,.9796;-.5327,-1.0726,1.0466;1.1469,-1.2993,2.5803;1.6445,-.7665,.3225;2.5651,-1.0465,.3776;-1.9825,.8228,1.1024;-1.1924,-2.577,-1.0683;-2.4003,1.434,.4846;-1.2198,2.2591,-.0858;.9806,-.7388,-2.3421;1.7325,-1.0433,-2.8602;-2.6166,.8759,-.2981;1.2758,-.7384,-1.4063;-1.3043,-2.2709,-1.9737;-.4556,-1.8324,-2.1839;1.6148,1.9708,.6478;1.4225,2.0062,1.6133;1.684,1.0076,.4702;1.0657,1.7349,3.3073;1.0354,.7706,3.2858;1.8879,1.9332,3.7675;-.5421,1.5048,-2.7893;-1.3976,1.0561,-2.6386;.1079,.7736,-2.7173;-.4295,2.7004,-.5592;.4413,2.4021,-.0457;-.4155,2.2622,-1.4946;-2.7254,.0212,-1.8091;-3.5935,-.1166,-2.201;-2.2722,-.856,-1.834; 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 2206 GEPOL Volume 1381.1923 GEPOL Surface-area 1004.2409 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61055220 1085.83333294 -2096.44388513 -3563.99526422 1467.55137908 -0.07825818 -2014.90089025 1004.29033805 2.00629321 60.999964295710 60.999964295710 121.999928591420 -64.258697490814 -5.532999439123 -69.791696929937 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 -681.3777 -681.3587 -681.2298 -531.2673 -530.5111 -530.5104 -530.4767 -530.3988 -530.3451 -530.3398 -530.2349 -530.2175 -191.7359 -35.2954 -34.0162 -33.9337 -31.7795 -30.6706 -30.6130 -30.4941 -30.2808 -30.2217 -30.1026 -29.8195 -29.7449 -17.1016 -17.0587 -16.8053 -16.3990 -16.2439 -16.1988 -16.1622 -16.0646 -15.9829 -15.8938 -15.6435 -14.9320 -14.8210 -13.6144 -13.4282 -13.0348 -12.9375 -12.7560 -12.6192 -12.4974 -12.4728 -12.3321 -12.2095 -11.8556 -11.7180 -11.6190 -11.2385 -10.9127 -10.4096 -10.3828 -10.3389 -10.2912 -10.2453 -10.2118 -10.1169 -9.9334 2.7340 3.6454 3.9921 4.6593 4.8138 5.0362 5.7290 6.2187 6.6182 7.3481 7.6382 7.8088 8.1525 8.4557 8.5753 8.9339 9.2042 9.4268 9.6921 9.9517 10.5435 10.9694 12.6608 13.4454 14.1140 15.3177 20.6182 21.0244 22.3747 23.0340 23.2868 23.6682 23.9072 24.1837 24.2257 24.4416 24.7049 25.3866 25.8259 26.0167 26.1295 26.3121 26.3736 26.6640 27.0493 27.3411 27.6852 27.9541 28.4956 28.9659 29.0717 29.5275 29.9508 30.2635 30.4417 30.8403 31.0374 31.3529 31.6492 31.7623 31.9788 32.0718 32.2333 32.6456 32.8479 32.9388 33.3058 33.6249 33.9574 34.1661 34.4176 34.6103 35.0431 35.2900 35.8558 36.5097 36.5826 36.8260 37.3951 37.7529 37.9542 38.2768 38.8490 39.0558 40.1163 40.7826 41.2604 41.9549 45.2746 46.3787 46.7083 47.0091 47.0162 47.4227 47.7263 47.8679 47.9527 48.0148 48.0495 48.1257 48.1449 48.3402 48.3647 48.3802 48.4292 48.4850 48.6686 48.6902 48.8158 48.9138 49.0675 49.2371 49.3353 49.4640 49.5051 49.6900 50.0037 50.6643 50.9613 51.7027 52.1110 52.7384 53.0366 53.1768 53.4807 54.1434 54.4197 54.9964 56.2979 57.0875 62.7849 65.6553 66.1723 67.3562 67.6678 67.7105 68.2812 68.4532 69.1815 69.5283 70.0940 71.8169 72.7655 72.9734 73.4710 73.7162 74.1224 74.3581 74.8844 74.9672 75.4953 78.1427 79.3516 84.9009 87.5247 88.9750 89.2247 270.8153 687.2890 688.8781 691.7099 692.9878 694.0177 694.9748 695.5438 696.5388 698.5357 890.6702 891.3274 899.2489 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.694334 -0.413453 -0.415131 -0.420250 -0.765224 0.480543 0.465973 0.465952 -0.904909 0.495591 -0.894705 0.474440 0.474115 0.488393 -0.908330 0.464800 -0.937979 0.468324 0.481160 -0.880694 0.467740 0.471075 -0.924936 0.463726 0.470320 -0.911513 0.507276 0.498105 -0.897287 0.472172 0.470377 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3057 9.4135 9.4151 9.4202 8.7652 0.5195 0.5340 0.5340 8.9049 0.5044 8.8947 0.5256 0.5259 0.5116 8.9083 0.5352 8.9380 0.5317 0.5188 8.8807 0.5323 0.5289 8.9249 0.5363 0.5297 8.9115 0.4927 0.5019 8.8973 0.5278 0.5296 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6943 -0.4135 -0.4151 -0.4202 -0.7652 0.4805 0.4660 0.4660 -0.9049 0.4956 -0.8947 0.4744 0.4741 0.4884 -0.9083 0.4648 -0.9380 0.4683 0.4812 -0.8807 0.4677 0.4711 -0.9249 0.4637 0.4703 -0.9115 0.5073 0.4981 -0.8973 0.4722 0.4704 3.6749 0.9813 0.9814 0.9808 1.8971 0.7488 0.7794 0.7746 1.6636 0.7837 1.7018 0.7609 0.7984 0.7790 1.6438 0.8054 1.6339 0.8061 0.7899 1.6711 0.7849 0.7629 1.6463 0.8050 0.8012 1.6678 0.7664 0.7795 1.6914 0.7622 0.8046 3.6749 0.9813 0.9814 0.9808 1.8971 0.7488 0.7794 0.7746 1.6636 0.7837 1.7018 0.7609 0.7984 0.7790 1.6438 0.8054 1.6339 0.8061 0.7899 1.6711 0.7849 0.7629 1.6463 0.8050 0.8012 1.6678 0.7664 0.7795 1.6914 0.7622 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 0.9432 0.9059 0.8950 0.8512 0.7407 0.1306 0.1284 0.7503 0.7583 0.2226 0.6535 0.5603 0.7585 0.6407 0.1284 0.1306 0.1423 0.6767 0.1679 0.6543 0.6555 0.2622 0.1525 0.7303 0.7647 0.6865 0.6701 0.2412 0.1180 0.5033 0.5388 0.7604 0.6332 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013365146 -1010.515595703295 -4.76872 5.83160 1.06288 14.68874 -14.36003 0.32871 -13.98455 12.75416 -1.23040 1.65881 4.21635 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7845,-1.5136,1.2351;.8523,-2.8919,.9874;-.5346,-1.0744,1.0431;1.1404,-1.2905,2.5858;1.6465,-.7629,.3276;2.5674,-1.0418,.3855;-1.9793,.8058,1.098;-1.2045,-2.5724,-1.0754;-2.4007,1.4211,.4866;-1.2228,2.2496,-.0812;.9855,-.7423,-2.3373;1.7399,-1.0456,-2.8528;-2.6198,.8691,-.2998;1.2788,-.7417,-1.4009;-1.3112,-2.2647,-1.9816;-.4594,-1.8297,-2.1867;1.617,1.9775,.6465;1.4275,2.0113,1.6135;1.6876,1.0147,.4676;1.0757,1.7367,3.3048;1.0379,.7724,3.2813;1.9025,1.9287,3.7607;-.5405,1.5011,-2.7875;-1.3975,1.0547,-2.639;.1079,.7691,-2.7146;-.4345,2.6967,-.5548;.439,2.404,-.0419;-.4169,2.2584,-1.4895;-2.7319,.0268,-1.8174;-3.6005,-.1086,-2.2088;-2.2799,-.8509,-1.8443; 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 1085.6145007423 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.080e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7845,-1.5136,1.2351;.8523,-2.8919,.9874;-.5346,-1.0744,1.0431;1.1404,-1.2905,2.5858;1.6465,-.7629,.3276;2.5674,-1.0418,.3855;-1.9793,.8058,1.098;-1.2045,-2.5724,-1.0754;-2.4007,1.4211,.4866;-1.2228,2.2496,-.0812;.9855,-.7423,-2.3373;1.7399,-1.0456,-2.8528;-2.6198,.8691,-.2998;1.2788,-.7417,-1.4009;-1.3112,-2.2647,-1.9816;-.4594,-1.8297,-2.1867;1.617,1.9775,.6465;1.4275,2.0113,1.6135;1.6876,1.0147,.4676;1.0757,1.7367,3.3048;1.0379,.7724,3.2813;1.9025,1.9287,3.7607;-.5405,1.5011,-2.7875;-1.3975,1.0547,-2.639;.1079,.7691,-2.7146;-.4345,2.6967,-.5548;.439,2.404,-.0419;-.4169,2.2584,-1.4895;-2.7319,.0268,-1.8174;-3.6005,-.1086,-2.2088;-2.2799,-.8509,-1.8443; 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 2205 GEPOL Volume 1381.2004 GEPOL Surface-area 1004.2152 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.61064131 1085.61450074 -2096.22514206 -3563.55069267 1467.32555061 -0.07826349 -2014.88829552 1004.27765421 2.00630601 60.999967309522 60.999967309522 121.999934619043 -64.257111766005 -5.532840474165 -69.789952240170 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 -681.3841 -681.3675 -681.2326 -531.2703 -530.5150 -530.5060 -530.4803 -530.3996 -530.3423 -530.3394 -530.2394 -530.2212 -191.7511 -35.2922 -34.0165 -33.9348 -31.7766 -30.6684 -30.6099 -30.4936 -30.2780 -30.2204 -30.1000 -29.8190 -29.7439 -17.1032 -17.0538 -16.8022 -16.3918 -16.2505 -16.1997 -16.1627 -16.0592 -15.9819 -15.8921 -15.6404 -14.9315 -14.8202 -13.6104 -13.4287 -13.0359 -12.9375 -12.7540 -12.6190 -12.4991 -12.4735 -12.3337 -12.2112 -11.8567 -11.7201 -11.6212 -11.2436 -10.9152 -10.4097 -10.3833 -10.3370 -10.2909 -10.2456 -10.2104 -10.1187 -9.9358 2.7316 3.6450 3.9932 4.6561 4.8117 5.0350 5.7262 6.2233 6.6181 7.3449 7.6329 7.8000 8.1519 8.4503 8.5865 8.9355 9.1940 9.4203 9.6823 9.9430 10.5355 10.9597 12.6447 13.4241 14.0927 15.2834 20.6273 21.0245 22.3742 23.0440 23.2876 23.6642 23.9200 24.1812 24.2287 24.4397 24.6982 25.3838 25.8254 26.0138 26.1265 26.3179 26.3682 26.6651 27.0569 27.3337 27.6771 27.9540 28.5008 28.9632 29.0692 29.5212 29.9537 30.2619 30.4393 30.8550 31.0452 31.3419 31.6431 31.7599 31.9792 32.0725 32.2277 32.6522 32.8516 32.9362 33.3016 33.6399 33.9483 34.1601 34.4224 34.5937 35.0395 35.2996 35.8340 36.4920 36.5803 36.8095 37.4067 37.7536 37.9238 38.2672 38.8689 39.0638 40.1063 40.8340 41.2706 41.9873 45.2540 46.3545 46.6906 46.9979 47.0151 47.4177 47.7327 47.8682 47.9548 48.0122 48.0489 48.1240 48.1431 48.3382 48.3681 48.3813 48.4292 48.4851 48.6674 48.6939 48.8215 48.9191 49.0576 49.2190 49.3000 49.4569 49.5044 49.6876 50.0003 50.6626 50.9628 51.7063 52.1059 52.7277 53.0475 53.1500 53.4704 54.1391 54.4150 55.0066 56.2562 57.0618 62.7532 65.6684 66.1365 67.3073 67.6513 67.6842 68.2725 68.4699 69.2008 69.5434 70.0538 71.7941 72.7381 72.9567 73.4626 73.6853 74.1235 74.3525 74.8792 74.9900 75.4741 78.1064 79.3260 84.8666 87.4857 88.9488 89.1855 270.7696 687.2892 688.8918 691.7234 692.9862 694.0177 694.9678 695.5346 696.5296 698.5316 890.6387 891.2779 899.1987 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.696350 -0.413710 -0.415644 -0.420730 -0.765402 0.480608 0.466004 0.465918 -0.905096 0.495635 -0.894920 0.474284 0.474125 0.488378 -0.908040 0.464764 -0.937731 0.468452 0.480825 -0.880931 0.467861 0.471160 -0.925170 0.463717 0.470071 -0.911481 0.507270 0.497901 -0.897294 0.472256 0.470568 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3037 9.4137 9.4156 9.4207 8.7654 0.5194 0.5340 0.5341 8.9051 0.5044 8.8949 0.5257 0.5259 0.5116 8.9080 0.5352 8.9377 0.5315 0.5192 8.8809 0.5321 0.5288 8.9252 0.5363 0.5299 8.9115 0.4927 0.5021 8.8973 0.5277 0.5294 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6963 -0.4137 -0.4156 -0.4207 -0.7654 0.4806 0.4660 0.4659 -0.9051 0.4956 -0.8949 0.4743 0.4741 0.4884 -0.9080 0.4648 -0.9377 0.4685 0.4808 -0.8809 0.4679 0.4712 -0.9252 0.4637 0.4701 -0.9115 0.5073 0.4979 -0.8973 0.4723 0.4706 3.6719 0.9811 0.9810 0.9805 1.8969 0.7488 0.7798 0.7745 1.6636 0.7835 1.7013 0.7611 0.7984 0.7790 1.6441 0.8054 1.6343 0.8060 0.7901 1.6711 0.7851 0.7628 1.6458 0.8051 0.8015 1.6678 0.7664 0.7799 1.6916 0.7622 0.8044 3.6719 0.9811 0.9810 0.9805 1.8969 0.7488 0.7798 0.7745 1.6636 0.7835 1.7013 0.7611 0.7984 0.7790 1.6441 0.8054 1.6343 0.8060 0.7901 1.6711 0.7851 0.7628 1.6458 0.8051 0.8015 1.6678 0.7664 0.7799 1.6916 0.7622 0.8044 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9433 0.9044 0.8935 0.8515 0.7406 0.1307 0.1278 0.7496 0.7586 0.2231 0.6534 0.5596 0.7587 0.6407 0.1279 0.1303 0.1424 0.6771 0.1678 0.6535 0.6564 0.2626 0.1532 0.7294 0.7646 0.6862 0.6706 0.2406 0.1183 0.5030 0.5397 0.7603 0.6330 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013362884 -1010.515628428983 -4.76231 5.82415 1.06184 14.65474 -14.34225 0.31249 -14.01773 12.78538 -1.23234 1.65645 4.21036 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7837,-1.5133,1.235;.8494,-2.8913,.9863;-.5352,-1.0725,1.0456;1.1423,-1.2914,2.5847;1.6447,-.7627,.3264;2.5655,-1.0421,.3831;-1.9809,.8068,1.0991;-1.203,-2.5721,-1.0739;-2.4009,1.4205,.4857;-1.2223,2.2492,-.0817;.9834,-.7413,-2.338;1.7372,-1.0456,-2.8536;-2.619,.8671,-.2998;1.2775,-.74,-1.4017;-1.3102,-2.2653,-1.9798;-.4591,-1.8292,-2.1855;1.6164,1.9763,.6472;1.426,2.0107,1.6135;1.6866,1.0134,.4687;1.0769,1.7365,3.3059;1.0425,.7724,3.2821;1.901,1.9309,3.7643;-.5396,1.5023,-2.7886;-1.3963,1.0553,-2.6401;.1091,.7703,-2.7153;-.4343,2.6958,-.5551;.4393,2.4018,-.0431;-.4175,2.2589,-1.4905;-2.7304,.0261,-1.8173;-3.5982,-.1093,-2.2105;-2.278,-.8516,-1.8433; 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 1085.7757362032 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.079e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7837,-1.5133,1.235;.8494,-2.8913,.9863;-.5352,-1.0725,1.0456;1.1423,-1.2914,2.5847;1.6447,-.7627,.3264;2.5655,-1.0421,.3831;-1.9809,.8068,1.0991;-1.203,-2.5721,-1.0739;-2.4009,1.4205,.4857;-1.2223,2.2492,-.0817;.9834,-.7413,-2.338;1.7372,-1.0456,-2.8536;-2.619,.8671,-.2998;1.2775,-.74,-1.4017;-1.3102,-2.2653,-1.9798;-.4591,-1.8292,-2.1855;1.6164,1.9763,.6472;1.426,2.0107,1.6135;1.6866,1.0134,.4687;1.0769,1.7365,3.3059;1.0425,.7724,3.2821;1.901,1.9309,3.7643;-.5396,1.5023,-2.7886;-1.3963,1.0553,-2.6401;.1091,.7703,-2.7153;-.4343,2.6958,-.5551;.4393,2.4018,-.0431;-.4175,2.2589,-1.4905;-2.7304,.0261,-1.8173;-3.5982,-.1093,-2.2105;-2.278,-.8516,-1.8433; 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 2205 GEPOL Volume 1380.9058 GEPOL Surface-area 1003.8428 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61066390 1085.77573620 -2096.38640011 -3563.87244424 1467.48604413 -0.07824375 -2014.89794929 1004.28728538 2.00629638 60.999966782431 60.999966782431 121.999933564862 -64.258209425120 -5.532970493685 -69.791179918805 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 -681.3832 -681.3677 -681.2342 -531.2718 -530.5152 -530.5087 -530.4767 -530.3980 -530.3438 -530.3393 -530.2397 -530.2219 -191.7507 -35.2945 -34.0174 -33.9368 -31.7799 -30.6709 -30.6150 -30.4958 -30.2793 -30.2231 -30.1027 -29.8194 -29.7454 -17.1044 -17.0564 -16.8060 -16.3933 -16.2505 -16.2023 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0.463667 0.470121 -0.911499 0.507311 0.497909 -0.897342 0.472247 0.470570 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3041 9.4136 9.4156 9.4204 8.7654 0.5194 0.5340 0.5341 8.9052 0.5044 8.8948 0.5257 0.5259 0.5116 8.9081 0.5352 8.9379 0.5315 0.5191 8.8810 0.5321 0.5289 8.9252 0.5363 0.5299 8.9115 0.4927 0.5021 8.8973 0.5278 0.5294 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6959 -0.4136 -0.4156 -0.4204 -0.7654 0.4806 0.4660 0.4659 -0.9052 0.4956 -0.8948 0.4743 0.4741 0.4884 -0.9081 0.4648 -0.9379 0.4685 0.4809 -0.8810 0.4679 0.4711 -0.9252 0.4637 0.4701 -0.9115 0.5073 0.4979 -0.8973 0.4722 0.4706 3.6725 0.9812 0.9810 0.9809 1.8969 0.7487 0.7798 0.7745 1.6633 0.7836 1.7015 0.7610 0.7985 0.7790 1.6440 0.8053 1.6342 0.8059 0.7900 1.6709 0.7850 0.7629 1.6459 0.8051 0.8014 1.6678 0.7663 0.7799 1.6915 0.7622 0.8044 3.6725 0.9812 0.9810 0.9809 1.8969 0.7487 0.7798 0.7745 1.6633 0.7836 1.7015 0.7610 0.7985 0.7790 1.6440 0.8053 1.6342 0.8059 0.7900 1.6709 0.7850 0.7629 1.6459 0.8051 0.8014 1.6678 0.7663 0.7799 1.6915 0.7622 0.8044 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9434 0.9044 0.8940 0.8513 0.7406 0.1308 0.1279 0.7496 0.7586 0.2230 0.6533 0.5597 0.7587 0.6406 0.1281 0.1304 0.1425 0.6768 0.1680 0.6537 0.6561 0.2626 0.1530 0.7294 0.7647 0.6863 0.6704 0.2407 0.1183 0.5029 0.5396 0.7603 0.6329 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013366650 -1010.515628295451 -4.75588 5.82132 1.06544 14.65277 -14.33942 0.31335 -14.01757 12.78466 -1.23291 1.65935 4.21772 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7823,-1.51,1.2372;.8493,-2.8877,.9911;-.5369,-1.0707,1.0469;1.1401,-1.2855,2.5859;1.6427,-.76,.3283;2.5634,-1.0392,.3856;-1.9796,.7887,1.0932;-1.2111,-2.5682,-1.0771;-2.4006,1.4088,.4871;-1.2242,2.2406,-.0791;.9828,-.7428,-2.3352;1.7373,-1.0475,-2.8491;-2.6235,.8632,-.3024;1.2764,-.7388,-1.3986;-1.3138,-2.2615,-1.9828;-.461,-1.827,-2.185;1.6159,1.9791,.648;1.427,2.0139,1.614;1.6875,1.0164,.4707;1.0883,1.7397,3.3074;1.0512,.7762,3.2802;1.9135,1.9297,3.7636;-.5362,1.5019,-2.7888;-1.3937,1.055,-2.6438;.1124,.7697,-2.7131;-.4382,2.6904,-.5517;.4372,2.3982,-.0418;-.4206,2.2571,-1.4882;-2.7323,.0296,-1.8234;-3.5989,-.104,-2.2202;-2.2801,-.8486,-1.8491; 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 1086.0520253158 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.074e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7823,-1.51,1.2372;.8493,-2.8877,.9911;-.5369,-1.0707,1.0469;1.1401,-1.2855,2.5859;1.6427,-.76,.3283;2.5634,-1.0392,.3856;-1.9796,.7887,1.0932;-1.2111,-2.5682,-1.0771;-2.4006,1.4088,.4871;-1.2242,2.2406,-.0791;.9828,-.7428,-2.3352;1.7373,-1.0475,-2.8491;-2.6235,.8632,-.3024;1.2764,-.7388,-1.3986;-1.3138,-2.2615,-1.9828;-.461,-1.827,-2.185;1.6159,1.9791,.648;1.427,2.0139,1.614;1.6875,1.0164,.4707;1.0883,1.7397,3.3074;1.0512,.7762,3.2802;1.9135,1.9297,3.7636;-.5362,1.5019,-2.7888;-1.3937,1.055,-2.6438;.1124,.7697,-2.7131;-.4382,2.6904,-.5517;.4372,2.3982,-.0418;-.4206,2.2571,-1.4882;-2.7323,.0296,-1.8234;-3.5989,-.104,-2.2202;-2.2801,-.8486,-1.8491; 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 2203 GEPOL Volume 1380.1670 GEPOL Surface-area 1003.0191 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61082490 1086.05202532 -2096.66285022 -3564.40984346 1467.74699324 -0.07820183 -2014.91143201 1004.30060711 2.00628320 60.999967513633 60.999967513633 121.999935027265 -64.259845017283 -5.533223447839 -69.793068465122 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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47.7279 47.8657 47.9552 48.0097 48.0484 48.1232 48.1445 48.3376 48.3677 48.3834 48.4288 48.4868 48.6739 48.6908 48.8200 48.9336 49.0584 49.2265 49.3266 49.4629 49.5093 49.7041 50.0150 50.6683 50.9563 51.7075 52.1052 52.7338 53.0386 53.1514 53.4655 54.1474 54.4107 54.9953 56.2600 57.0676 62.7811 65.7204 66.1529 67.3328 67.6780 67.7168 68.2913 68.4801 69.2112 69.5496 70.0844 71.8204 72.7855 72.9932 73.4854 73.7219 74.1375 74.3721 74.8929 75.0145 75.5064 78.1446 79.3629 84.8875 87.5162 88.9689 89.2142 270.8122 687.3003 688.9079 691.7486 693.0025 694.0321 694.9821 695.5546 696.5453 698.5443 890.6470 891.2976 899.2142 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 O H O H H H O H O H H O H H O H H O H H O H H 0.695052 -0.413026 -0.415395 -0.419899 -0.765149 0.480692 0.465869 0.465924 -0.905613 0.495651 -0.894866 0.474294 0.474061 0.488540 -0.908148 0.464992 -0.937746 0.468587 0.480944 -0.881184 0.467929 0.471055 -0.925271 0.463549 0.470086 -0.911562 0.507392 0.497841 -0.897438 0.472197 0.470640 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3049 9.4130 9.4154 9.4199 8.7651 0.5193 0.5341 0.5341 8.9056 0.5043 8.8949 0.5257 0.5259 0.5115 8.9081 0.5350 8.9377 0.5314 0.5191 8.8812 0.5321 0.5289 8.9253 0.5365 0.5299 8.9116 0.4926 0.5022 8.8974 0.5278 0.5294 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6951 -0.4130 -0.4154 -0.4199 -0.7651 0.4807 0.4659 0.4659 -0.9056 0.4957 -0.8949 0.4743 0.4741 0.4885 -0.9081 0.4650 -0.9377 0.4686 0.4809 -0.8812 0.4679 0.4711 -0.9253 0.4635 0.4701 -0.9116 0.5074 0.4978 -0.8974 0.4722 0.4706 3.6734 0.9818 0.9815 0.9815 1.8972 0.7487 0.7803 0.7743 1.6629 0.7837 1.7016 0.7610 0.7986 0.7788 1.6441 0.8052 1.6343 0.8059 0.7900 1.6707 0.7852 0.7629 1.6458 0.8052 0.8015 1.6675 0.7662 0.7801 1.6915 0.7622 0.8042 3.6734 0.9818 0.9815 0.9815 1.8972 0.7487 0.7803 0.7743 1.6629 0.7837 1.7016 0.7610 0.7986 0.7788 1.6441 0.8052 1.6343 0.8059 0.7900 1.6707 0.7852 0.7629 1.6458 0.8052 0.8015 1.6675 0.7662 0.7801 1.6915 0.7622 0.8042 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9443 0.9038 0.8943 0.8516 0.7405 0.1310 0.1278 0.7489 0.7587 0.2232 0.6533 0.5596 0.7587 0.6403 0.1283 0.1306 0.1427 0.6766 0.1682 0.6536 0.6562 0.2628 0.1531 0.7291 0.7647 0.6863 0.6703 0.2406 0.1183 0.5026 0.5399 0.7604 0.6325 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013373906 -1010.515651322622 -4.74555 5.81442 1.06887 14.61761 -14.31850 0.29911 -14.04886 12.80206 -1.24680 1.66927 4.24295 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7819,-1.5094,1.2374;.849,-2.8871,.9912;-.5372,-1.0702,1.0462;1.1391,-1.2849,2.5863;1.6425,-.7597,.3285;2.5632,-1.0388,.386;-1.9802,.7881,1.0934;-1.2117,-2.5681,-1.0769;-2.4019,1.4072,.4867;-1.2247,2.2389,-.0788;.9824,-.7425,-2.3348;1.7368,-1.0474,-2.849;-2.6224,.8607,-.3029;1.2755,-.7401,-1.3981;-1.314,-2.2611,-1.9829;-.4611,-1.8267,-2.1849;1.6159,1.9792,.6477;1.4292,2.0146,1.6144;1.6871,1.0163,.4707;1.0898,1.7404,3.3085;1.0516,.7767,3.2818;1.9167,1.93,3.7628;-.5358,1.5023,-2.789;-1.3935,1.0558,-2.6446;.1123,.7697,-2.7135;-.439,2.6898,-.5511;.4365,2.3989,-.0406;-.4202,2.2566,-1.4878;-2.732,.0298,-1.825;-3.5989,-.1037,-2.221;-2.2803,-.8486,-1.8509; 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 1086.0439344584 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.074e-02 Time for diagonalization 0.020 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 0.031 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7819,-1.5094,1.2374;.849,-2.8871,.9912;-.5372,-1.0702,1.0462;1.1391,-1.2849,2.5863;1.6425,-.7597,.3285;2.5632,-1.0388,.386;-1.9802,.7881,1.0934;-1.2117,-2.5681,-1.0769;-2.4019,1.4072,.4867;-1.2247,2.2389,-.0788;.9824,-.7425,-2.3348;1.7368,-1.0474,-2.849;-2.6224,.8607,-.3029;1.2755,-.7401,-1.3981;-1.314,-2.2611,-1.9829;-.4611,-1.8267,-2.1849;1.6159,1.9792,.6477;1.4292,2.0146,1.6144;1.6871,1.0163,.4707;1.0898,1.7404,3.3085;1.0516,.7767,3.2818;1.9167,1.93,3.7628;-.5358,1.5023,-2.789;-1.3935,1.0558,-2.6446;.1123,.7697,-2.7135;-.439,2.6898,-.5511;.4365,2.3989,-.0406;-.4202,2.2566,-1.4878;-2.732,.0298,-1.825;-3.5989,-.1037,-2.221;-2.2803,-.8486,-1.8509; 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 2202 GEPOL Volume 1380.2124 GEPOL Surface-area 1002.9951 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61084246 1086.04393446 -2096.65477691 -3564.39291204 1467.73813513 -0.07820284 -2014.90496201 1004.29411955 2.00628971 60.999968797222 60.999968797222 121.999937594444 -64.259194252088 -5.533187280026 -69.792381532114 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 -681.3866 -681.3705 -681.2348 -531.2687 -530.5090 -530.5086 -530.4713 -530.3964 -530.3426 -530.3364 -530.2377 -530.2224 -191.7470 -35.3017 -34.0226 -33.9421 -31.7814 -30.6721 -30.6177 -30.4952 -30.2781 -30.2235 -30.1037 -29.8179 -29.7483 -17.1096 -17.0587 -16.8104 -16.3951 -16.2510 -16.2002 -16.1715 -16.0675 -15.9823 -15.8960 -15.6464 -14.9389 -14.8276 -13.6091 -13.4333 -13.0372 -12.9390 -12.7574 -12.6218 -12.5013 -12.4765 -12.3373 -12.2096 -11.8582 -11.7234 -11.6211 -11.2460 -10.9177 -10.4108 -10.3816 -10.3403 -10.2894 -10.2430 -10.2089 -10.1194 -9.9377 2.7374 3.6534 4.0016 4.6623 4.8162 5.0408 5.7335 6.2329 6.6225 7.3543 7.6388 7.8081 8.1556 8.4649 8.6016 8.9400 9.2051 9.4280 9.6928 9.9545 10.5457 10.9706 12.6519 13.4306 14.1028 15.2945 20.6337 21.0243 22.3656 23.0371 23.2906 23.6650 23.9217 24.1804 24.2297 24.4354 24.6914 25.3892 25.8294 26.0162 26.1333 26.3182 26.3760 26.6660 27.0562 27.3377 27.6767 27.9487 28.5022 28.9742 29.0781 29.5275 29.9529 30.2700 30.4445 30.8641 31.0551 31.3527 31.6482 31.7640 31.9729 32.0806 32.2377 32.6556 32.8537 32.9289 33.3011 33.6471 33.9533 34.1712 34.4311 34.5923 35.0473 35.3116 35.8409 36.4964 36.5909 36.8212 37.4269 37.7585 37.9242 38.2658 38.8878 39.0824 40.1207 40.8993 41.2987 41.9874 45.2687 46.3670 46.7034 47.0011 47.0132 47.4253 47.7306 47.8674 47.9554 48.0120 48.0495 48.1235 48.1457 48.3400 48.3692 48.3850 48.4290 48.4862 48.6740 48.6916 48.8210 48.9341 49.0588 49.2276 49.3232 49.4628 49.5105 49.7021 50.0145 50.6680 50.9547 51.7081 52.1030 52.7322 53.0415 53.1511 53.4661 54.1440 54.4112 54.9919 56.2549 57.0692 62.7776 65.7084 66.1520 67.3312 67.6783 67.7161 68.2955 68.4886 69.2137 69.5564 70.0778 71.8158 72.7717 72.9864 73.4804 73.7193 74.1402 74.3770 74.8977 75.0168 75.4964 78.1352 79.3589 84.8837 87.5155 88.9692 89.2092 270.8084 687.3004 688.9072 691.7500 693.0039 694.0309 694.9872 695.5597 696.5447 698.5442 890.6462 891.2961 899.2150 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 O H O H H H O H O H H O H H O H H O H H O H H 0.695225 -0.413026 -0.415415 -0.419917 -0.765186 0.480697 0.465856 0.465941 -0.905638 0.495586 -0.894906 0.474307 0.474045 0.488602 -0.908112 0.464985 -0.937697 0.468536 0.480938 -0.881089 0.467866 0.471043 -0.925322 0.463565 0.470092 -0.911525 0.507375 0.497828 -0.897513 0.472203 0.470659 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3048 9.4130 9.4154 9.4199 8.7652 0.5193 0.5341 0.5341 8.9056 0.5044 8.8949 0.5257 0.5260 0.5114 8.9081 0.5350 8.9377 0.5315 0.5191 8.8811 0.5321 0.5290 8.9253 0.5364 0.5299 8.9115 0.4926 0.5022 8.8975 0.5278 0.5293 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6952 -0.4130 -0.4154 -0.4199 -0.7652 0.4807 0.4659 0.4659 -0.9056 0.4956 -0.8949 0.4743 0.4740 0.4886 -0.9081 0.4650 -0.9377 0.4685 0.4809 -0.8811 0.4679 0.4710 -0.9253 0.4636 0.4701 -0.9115 0.5074 0.4978 -0.8975 0.4722 0.4707 3.6731 0.9818 0.9815 0.9815 1.8972 0.7487 0.7804 0.7743 1.6629 0.7837 1.7016 0.7610 0.7986 0.7788 1.6441 0.8052 1.6344 0.8060 0.7900 1.6709 0.7852 0.7629 1.6457 0.8052 0.8015 1.6675 0.7662 0.7801 1.6914 0.7622 0.8042 3.6731 0.9818 0.9815 0.9815 1.8972 0.7487 0.7804 0.7743 1.6629 0.7837 1.7016 0.7610 0.7986 0.7788 1.6441 0.8052 1.6344 0.8060 0.7900 1.6709 0.7852 0.7629 1.6457 0.8052 0.8015 1.6675 0.7662 0.7801 1.6914 0.7622 0.8042 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9443 0.9037 0.8943 0.8514 0.7405 0.1311 0.1279 0.7489 0.7587 0.2233 0.6533 0.5596 0.7587 0.6402 0.1284 0.1306 0.1428 0.6765 0.1684 0.6536 0.6562 0.2629 0.1531 0.7292 0.7647 0.6864 0.6702 0.2406 0.1183 0.5026 0.5399 0.7604 0.6323 0 1 0 2 0 3 0 4 4 5 4 13 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 24 12 28 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013373852 -1010.515658100222 -4.73839 5.81211 1.07371 14.61135 -14.31606 0.29529 -14.04771 12.80288 -1.24483 1.67023 4.24538 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7819,-1.5094,1.2374;.849,-2.8871,.9912;-.5372,-1.0702,1.0462;1.1391,-1.2849,2.5863;1.6425,-.7597,.3285;2.5632,-1.0388,.386;-1.9802,.7881,1.0934;-1.2117,-2.5681,-1.0769;-2.4019,1.4072,.4867;-1.2247,2.2389,-.0788;.9824,-.7425,-2.3348;1.7368,-1.0474,-2.849;-2.6224,.8607,-.3029;1.2755,-.7401,-1.3981;-1.314,-2.2611,-1.9829;-.4611,-1.8267,-2.1849;1.6159,1.9792,.6477;1.4292,2.0146,1.6144;1.6871,1.0163,.4707;1.0898,1.7404,3.3085;1.0516,.7767,3.2818;1.9167,1.93,3.7628;-.5358,1.5023,-2.789;-1.3935,1.0558,-2.6446;.1123,.7697,-2.7135;-.439,2.6898,-.5511;.4365,2.3989,-.0406;-.4202,2.2566,-1.4878;-2.732,.0298,-1.825;-3.5989,-.1037,-2.221;-2.2803,-.8486,-1.8509; 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 1086.0439344584 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.074e-02 Time for diagonalization 0.017 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 0.029 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:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7819,-1.5094,1.2374;.849,-2.8871,.9912;-.5372,-1.0702,1.0462;1.1391,-1.2849,2.5863;1.6425,-.7597,.3285;2.5632,-1.0388,.386;-1.9802,.7881,1.0934;-1.2117,-2.5681,-1.0769;-2.4019,1.4072,.4867;-1.2247,2.2389,-.0788;.9824,-.7425,-2.3348;1.7368,-1.0474,-2.849;-2.6224,.8607,-.3029;1.2755,-.7401,-1.3981;-1.314,-2.2611,-1.9829;-.4611,-1.8267,-2.1849;1.6159,1.9792,.6477;1.4292,2.0146,1.6144;1.6871,1.0163,.4707;1.0898,1.7404,3.3085;1.0516,.7767,3.2818;1.9167,1.93,3.7628;-.5358,1.5023,-2.789;-1.3935,1.0558,-2.6446;.1123,.7697,-2.7135;-.439,2.6898,-.5511;.4365,2.3989,-.0406;-.4202,2.2566,-1.4878;-2.732,.0298,-1.825;-3.5989,-.1037,-2.221;-2.2803,-.8486,-1.8509; 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 2202 GEPOL Volume 1380.2124 GEPOL Surface-area 1002.9951 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.61085976 1086.04393446 -2096.65479422 -3564.39392081 1467.73912659 -0.07820294 -2014.90613939 1004.29527963 2.00628857 60.999968797670 60.999968797670 121.999937595339 -64.259226415068 -5.533188445580 -69.792414860648 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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47.7302 47.8669 47.9550 48.0116 48.0492 48.1233 48.1455 48.3391 48.3690 48.3849 48.4288 48.4859 48.6740 48.6913 48.8207 48.9340 49.0585 49.2273 49.3229 49.4623 49.5101 49.7014 50.0141 50.6677 50.9545 51.7079 52.1028 52.7320 53.0411 53.1509 53.4660 54.1434 54.4111 54.9917 56.2546 57.0690 62.7773 65.7072 66.1517 67.3309 67.6780 67.7157 68.2953 68.4886 69.2135 69.5566 70.0773 71.8154 72.7707 72.9861 73.4800 73.7189 74.1402 74.3769 74.8976 75.0168 75.4959 78.1349 79.3585 84.8835 87.5152 88.9690 89.2089 270.8080 687.3000 688.9044 691.7489 693.0034 694.0302 694.9869 695.5591 696.5438 698.5431 890.6457 891.2957 899.2145 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.695228 -0.413024 -0.415417 -0.419916 -0.765189 0.480700 0.465859 0.465950 -0.905646 0.495588 -0.894916 0.474310 0.474047 0.488609 -0.908136 0.464995 -0.937715 0.468549 0.480947 -0.881136 0.467891 0.471057 -0.925314 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