Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2725,1.0408,.492;2.0657,1.9261,1.1879;.0856,1.6581,.0834;1.9618,.5768,-.6449;.9874,-.1239,1.3587;.4048,.0937,2.1768;.548,-.9901,.8878;1.1855,.0565,-2.2389;-1.5828,1.5135,-1.9434;-.1004,-2.0766,.3883;-.9795,-1.7066,.1344;-.5593,.3704,3.3132;-1.4133,.5788,2.8484;.328,-2.4007,-.4453;-.7041,-.4827,3.7462;.6807,-.3863,-2.9418;1.1063,-.1329,-3.7707;-1.7922,.6651,-2.3507;-.9239,.3073,-2.6329;-2.7851,.9382,1.9184;-2.6974,.3156,1.162;-2.5659,1.8033,1.5464;1.0685,-2.9112,-1.8716;2.0049,-2.9471,-1.6481;.9643,-2.0789,-2.3775;-2.4059,-.7971,-.1807;-2.2172,-.2784,-1.0021;-3.1726,-1.3448,-.3798; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.1601995286 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.837e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2725,1.0408,.492;2.0657,1.9261,1.1879;.0856,1.6581,.0834;1.9618,.5768,-.6449;.9874,-.1239,1.3587;.4048,.0937,2.1768;.548,-.9901,.8878;1.1855,.0565,-2.2389;-1.5828,1.5135,-1.9434;-.1004,-2.0766,.3883;-.9795,-1.7066,.1344;-.5593,.3704,3.3132;-1.4133,.5788,2.8484;.328,-2.4007,-.4453;-.7041,-.4827,3.7462;.6807,-.3863,-2.9418;1.1063,-.1329,-3.7707;-1.7922,.6651,-2.3507;-.9239,.3073,-2.6329;-2.7851,.9382,1.9184;-2.6974,.3156,1.162;-2.5659,1.8033,1.5464;1.0685,-2.9112,-1.8716;2.0049,-2.9471,-1.6481;.9643,-2.0789,-2.3775;-2.4059,-.7971,-.1807;-2.2172,-.2784,-1.0021;-3.1726,-1.3448,-.3798; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1978 GEPOL Volume 1260.2290 GEPOL Surface-area 930.5546 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31772711 947.16019953 -1881.47792664 -3182.54153749 1301.06361086 -0.07821346 -1862.83379084 928.51606373 2.00624832 55.999996919530 55.999996919530 111.999993839059 -59.252701027352 -5.085914955837 -64.338615983188 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8544 -681.5910 -681.5461 -530.9308 -530.8089 -530.5155 -530.4639 -530.3411 -530.2919 -530.2391 -530.2246 -192.1930 -35.7231 -34.4678 -34.2945 -31.3487 -30.8112 -30.5756 -30.4930 -30.2798 -30.0039 -29.8502 -29.8199 -17.7432 -17.1714 -16.5866 -16.3593 -16.2585 -16.1548 -16.0489 -16.0260 -15.9465 -15.9129 -15.2747 -15.0325 -13.5641 -13.3018 -13.0869 -12.9485 -12.9179 -12.6616 -12.4163 -12.3411 -12.2059 -12.1477 -11.9921 -11.6670 -11.5484 -11.2387 -10.4748 -10.3858 -10.2692 -10.2232 -10.1561 -10.1267 -10.0681 2.8017 3.6427 4.3119 4.6050 5.1054 5.3394 6.0281 6.5523 6.9064 7.4558 7.8448 7.8991 7.9919 8.3639 9.0280 9.1106 9.5898 9.8655 10.1959 10.6153 11.8573 12.8735 13.9425 14.8913 21.9042 22.3619 22.7172 22.9734 23.5304 23.5879 24.0069 24.3732 24.5319 24.9839 25.2695 25.3474 25.6641 25.9430 26.4039 26.7516 26.8499 27.3239 28.0337 28.1774 28.2459 28.7708 29.5035 29.9669 30.0367 30.3438 30.9803 31.0134 31.3297 31.6833 32.0289 32.1266 32.2359 32.4870 32.5718 32.7682 32.9023 33.4209 33.5842 33.7815 33.8651 34.2416 34.4210 34.9468 35.0402 35.6661 36.4020 36.4893 36.8940 37.2290 37.4494 37.8825 38.5083 38.8756 40.8544 42.0269 42.6492 45.1689 45.9582 46.4350 47.3166 47.6120 47.6967 47.8319 47.9546 48.0111 48.0886 48.1271 48.1600 48.2060 48.3417 48.4223 48.4483 48.6092 48.6355 48.6955 48.7155 48.8522 49.0315 49.1540 49.2262 49.3329 50.3408 50.7345 51.3867 51.9923 52.5484 52.7072 52.9894 53.2542 53.8326 54.3238 54.7638 55.0920 56.5200 61.2377 66.1244 67.2740 67.6034 68.1017 68.3174 68.9003 68.9461 69.3904 69.5742 70.0114 72.0888 73.4975 73.7001 74.3204 74.5211 74.6974 75.3723 75.9805 76.8232 81.3401 83.0207 87.8271 88.9299 89.2329 270.5334 687.9130 689.3256 690.2973 693.9985 694.3152 695.8312 696.9136 699.3120 890.3052 891.2318 899.0802 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700478 -0.381497 -0.405975 -0.409000 -0.813219 0.520524 0.528024 0.484473 0.460156 -0.945087 0.476381 -0.907113 0.472211 0.471652 0.471855 -0.877526 0.482129 -0.907247 0.467921 -0.908599 0.467892 0.461723 -0.901076 0.464997 0.466837 -0.893097 0.477078 0.475106 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2995 9.3815 9.4060 9.4090 8.8132 0.4795 0.4720 0.5155 0.5398 8.9451 0.5236 8.9071 0.5278 0.5283 0.5281 8.8775 0.5179 8.9072 0.5321 8.9086 0.5321 0.5383 8.9011 0.5350 0.5332 8.8931 0.5229 0.5249 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7005 -0.3815 -0.4060 -0.4090 -0.8132 0.5205 0.5280 0.4845 0.4602 -0.9451 0.4764 -0.9071 0.4722 0.4717 0.4719 -0.8775 0.4821 -0.9072 0.4679 -0.9086 0.4679 0.4617 -0.9011 0.4650 0.4668 -0.8931 0.4771 0.4751 3.6646 1.0199 0.9954 0.9977 1.8151 0.7504 0.7355 0.7764 0.7780 1.6244 0.7972 1.6598 0.8038 0.8085 0.7625 1.7232 0.7537 1.6450 0.8025 1.6426 0.8038 0.7724 1.6540 0.7684 0.8022 1.7074 0.7977 0.7589 3.6646 1.0199 0.9954 0.9977 1.8151 0.7504 0.7355 0.7764 0.7780 1.6244 0.7972 1.6598 0.8038 0.8085 0.7625 1.7232 0.7537 1.6450 0.8025 1.6426 0.8038 0.7724 1.6540 0.7684 0.8022 1.7074 0.7977 0.7589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9917 0.9398 0.8685 0.7993 0.5168 0.4413 0.2285 0.2878 0.6769 0.7660 0.6434 0.6264 0.1505 0.6295 0.7616 0.1726 0.1795 0.7524 0.1309 0.1250 0.6715 0.1724 0.6663 0.7701 0.1355 0.7691 0.6762 0.6215 0.7573 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011635432 -934.231657175075 -14.15748 12.99216 -1.16532 -12.65763 11.30951 -1.34812 -5.05544 2.88108 -2.17436 2.81127 7.14568 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2736,1.044,.497;2.0708,1.929,1.1966;.0873,1.6664,.0996;1.9635,.5868,-.6416;.9914,-.1286,1.3621;.4075,.0875,2.1801;.5458,-.9933,.8897;1.1873,.0487,-2.2407;-1.5791,1.509,-1.9516;-.1062,-2.0779,.389;-.9826,-1.7096,.1239;-.554,.3745,3.312;-1.4045,.5839,2.8459;.3298,-2.4031,-.4402;-.7085,-.4691,3.753;.681,-.3872,-2.9439;1.1054,-.1262,-3.7687;-1.7979,.66,-2.3497;-.9342,.296,-2.6341;-2.7724,.9336,1.9162;-2.6907,.3144,1.1591;-2.5692,1.7972,1.5408;1.0661,-2.9069,-1.8729;2.0029,-2.9467,-1.6538;.967,-2.0759,-2.3784;-2.4115,-.8015,-.1842;-2.2249,-.2725,-1.0005;-3.1791,-1.3456,-.3892; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.6994699378 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.852e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2736,1.044,.497;2.0708,1.929,1.1966;.0873,1.6664,.0996;1.9635,.5868,-.6416;.9914,-.1286,1.3621;.4075,.0875,2.1801;.5458,-.9933,.8897;1.1873,.0487,-2.2407;-1.5791,1.509,-1.9516;-.1062,-2.0779,.389;-.9826,-1.7096,.1239;-.554,.3745,3.312;-1.4045,.5839,2.8459;.3298,-2.4031,-.4402;-.7085,-.4691,3.753;.681,-.3872,-2.9439;1.1054,-.1262,-3.7687;-1.7979,.66,-2.3497;-.9342,.296,-2.6341;-2.7724,.9336,1.9162;-2.6907,.3144,1.1591;-2.5692,1.7972,1.5408;1.0661,-2.9069,-1.8729;2.0029,-2.9467,-1.6538;.967,-2.0759,-2.3784;-2.4115,-.8015,-.1842;-2.2249,-.2725,-1.0005;-3.1791,-1.3456,-.3892; 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 1976 GEPOL Volume 1260.0673 GEPOL Surface-area 930.9470 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31764319 946.69946994 -1881.01711313 -3181.61593217 1300.59881905 -0.07842804 -1862.84912477 928.53148158 2.00623152 56.000001868664 56.000001868664 112.000003737328 -59.255345001484 -5.085981708358 -64.341326709842 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8633 -681.5729 -681.5592 -530.9387 -530.7938 -530.5131 -530.4356 -530.3459 -530.2772 -530.2402 -530.1948 -192.2133 -35.7126 -34.4540 -34.2980 -31.3319 -30.8305 -30.5813 -30.5151 -30.2935 -30.0261 -29.8686 -29.8262 -17.7218 -17.1429 -16.5924 -16.3570 -16.2483 -16.1758 -16.0482 -16.0241 -15.9645 -15.9213 -15.2670 -15.0266 -13.5827 -13.3140 -13.0892 -12.9506 -12.9244 -12.6689 -12.4193 -12.3373 -12.2102 -12.1456 -11.9911 -11.6710 -11.5476 -11.2426 -10.4793 -10.3858 -10.2703 -10.2233 -10.1567 -10.1298 -10.0697 2.8063 3.6622 4.3255 4.6137 5.1268 5.3563 6.0284 6.5507 6.9046 7.4650 7.8452 7.9168 8.0124 8.3874 9.0401 9.1148 9.6037 9.8768 10.2159 10.5978 11.7784 12.8857 13.8839 14.8533 21.9034 22.3539 22.7062 22.9650 23.5249 23.5802 23.9948 24.3386 24.5563 25.0103 25.2689 25.3737 25.6878 25.9790 26.4487 26.7727 26.8653 27.3538 28.0651 28.2090 28.2752 28.7839 29.5239 29.9569 30.0501 30.3562 31.0122 31.0315 31.3398 31.7012 32.0373 32.1307 32.2747 32.4946 32.5809 32.7313 32.9107 33.4283 33.6010 33.7786 33.8578 34.2284 34.4454 34.9447 35.0463 35.6565 36.3635 36.4805 36.8824 37.1758 37.4548 37.8973 38.4494 38.8242 40.8643 42.0314 42.6825 45.1054 45.9346 46.4226 47.3157 47.6232 47.6925 47.8080 47.9378 47.9950 48.0719 48.1158 48.1490 48.2107 48.3331 48.4074 48.4305 48.6120 48.6249 48.6826 48.7019 48.8258 49.0164 49.1286 49.2158 49.3249 50.3303 50.7384 51.3955 51.9683 52.5598 52.7237 52.9411 53.2603 53.8548 54.3208 54.7483 55.0857 56.4806 61.0852 66.1241 67.1911 67.6184 68.1613 68.3847 68.9162 69.0795 69.4093 69.5599 69.9613 72.0534 73.5869 73.7431 74.3518 74.5874 74.8747 75.4415 75.9411 76.8747 81.2538 82.9148 87.8207 88.8839 89.1794 270.4426 687.9340 689.3489 690.3401 694.0365 694.3112 695.8775 696.9180 699.2973 890.2969 891.1872 899.0312 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704096 -0.385142 -0.404299 -0.408248 -0.816373 0.520235 0.527534 0.483902 0.460450 -0.944584 0.476284 -0.907064 0.472745 0.471785 0.471622 -0.876824 0.481917 -0.906314 0.467960 -0.908301 0.467849 0.461632 -0.901023 0.464809 0.466747 -0.893632 0.477355 0.474880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2959 9.3851 9.4043 9.4082 8.8164 0.4798 0.4725 0.5161 0.5396 8.9446 0.5237 8.9071 0.5273 0.5282 0.5284 8.8768 0.5181 8.9063 0.5320 8.9083 0.5322 0.5384 8.9010 0.5352 0.5333 8.8936 0.5226 0.5251 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7041 -0.3851 -0.4043 -0.4082 -0.8164 0.5202 0.5275 0.4839 0.4604 -0.9446 0.4763 -0.9071 0.4727 0.4718 0.4716 -0.8768 0.4819 -0.9063 0.4680 -0.9083 0.4678 0.4616 -0.9010 0.4648 0.4667 -0.8936 0.4774 0.4749 3.6602 1.0150 0.9980 0.9990 1.8120 0.7504 0.7358 0.7769 0.7775 1.6251 0.7973 1.6599 0.8034 0.8083 0.7627 1.7237 0.7538 1.6465 0.8024 1.6430 0.8040 0.7724 1.6540 0.7685 0.8024 1.7066 0.7972 0.7591 3.6602 1.0150 0.9980 0.9990 1.8120 0.7504 0.7358 0.7769 0.7775 1.6251 0.7973 1.6599 0.8034 0.8083 0.7627 1.7237 0.7538 1.6465 0.8024 1.6430 0.8040 0.7724 1.6540 0.7685 0.8024 1.7066 0.7972 0.7591 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9867 0.9428 0.8709 0.7949 0.5169 0.4415 0.2286 0.2879 0.6786 0.7661 0.6435 0.6268 0.1505 0.6292 0.7620 0.1726 0.1790 0.7527 0.1297 0.1251 0.6727 0.1728 0.6667 0.7702 0.1355 0.7694 0.6764 0.6207 0.7575 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011623761 -934.231876525135 -14.18849 12.99120 -1.19728 -12.70282 11.35475 -1.34807 -5.13766 2.92234 -2.21531 2.85629 7.26012 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.276,1.0483,.5056;2.0775,1.9303,1.2132;.0893,1.674,.1236;1.9659,.6016,-.6356;.9987,-.1357,1.3662;.4128,.0797,2.1843;.5434,-.9962,.8903;1.1836,.0443,-2.2432;-1.5799,1.5057,-1.9605;-.1123,-2.0781,.3897;-.9917,-1.7149,.1277;-.5448,.3822,3.3104;-1.3927,.5902,2.841;.3203,-2.3986,-.4429;-.7096,-.4495,3.7672;.6818,-.3909,-2.9481;1.1059,-.1192,-3.7685;-1.8055,.6548,-2.3495;-.9448,.2884,-2.6361;-2.7578,.9287,1.9125;-2.6821,.3069,1.1587;-2.5689,1.79,1.5286;1.0659,-2.9053,-1.8723;2.0038,-2.9424,-1.6591;.9649,-2.0774,-2.3808;-2.4199,-.8065,-.1933;-2.2263,-.2776,-1.0089;-3.1891,-1.3459,-.4047; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.9417012489 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.860e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.276,1.0483,.5056;2.0775,1.9303,1.2132;.0893,1.674,.1236;1.9659,.6016,-.6356;.9987,-.1357,1.3662;.4128,.0797,2.1843;.5434,-.9962,.8903;1.1836,.0443,-2.2432;-1.5799,1.5057,-1.9605;-.1123,-2.0781,.3897;-.9917,-1.7149,.1277;-.5448,.3822,3.3104;-1.3927,.5902,2.841;.3203,-2.3986,-.4429;-.7096,-.4495,3.7672;.6818,-.3909,-2.9481;1.1059,-.1192,-3.7685;-1.8055,.6548,-2.3495;-.9448,.2884,-2.6361;-2.7578,.9287,1.9125;-2.6821,.3069,1.1587;-2.5689,1.79,1.5286;1.0659,-2.9053,-1.8723;2.0038,-2.9424,-1.6591;.9649,-2.0774,-2.3808;-2.4199,-.8065,-.1933;-2.2263,-.2776,-1.0089;-3.1891,-1.3459,-.4047; 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 1973 GEPOL Volume 1260.3388 GEPOL Surface-area 931.9789 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31741476 945.94170125 -1880.25911601 -3180.11157965 1299.85246364 -0.07886447 -1862.85468120 928.53726644 2.00622500 56.000015680606 56.000015680606 112.000031361213 -59.256021831722 -5.085815000484 -64.341836832206 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8682 -681.5795 -681.5463 -530.9315 -530.7969 -530.4991 -530.4328 -530.3537 -530.2732 -530.2586 -530.1956 -192.2247 -35.7026 -34.4468 -34.2962 -31.3058 -30.8448 -30.5803 -30.5307 -30.3028 -30.0466 -29.8801 -29.8289 -17.6898 -17.1077 -16.5897 -16.3531 -16.2319 -16.1850 -16.0455 -16.0209 -15.9771 -15.9241 -15.2610 -15.0184 -13.6044 -13.3306 -13.0941 -12.9541 -12.9263 -12.6736 -12.4183 -12.3350 -12.2179 -12.1415 -11.9881 -11.6719 -11.5462 -11.2427 -10.4877 -10.3817 -10.2637 -10.2228 -10.1656 -10.1382 -10.0758 2.8005 3.6687 4.3288 4.6136 5.1353 5.3610 6.0169 6.5396 6.9000 7.4665 7.8368 7.9246 8.0177 8.3973 9.0287 9.1192 9.6088 9.8861 10.2364 10.5971 11.6916 12.9132 13.8307 14.8281 21.9063 22.3501 22.6935 22.9563 23.5075 23.5771 24.0000 24.2934 24.5590 25.0229 25.2662 25.3934 25.7124 26.0043 26.4835 26.7847 26.8810 27.3814 28.0806 28.2268 28.3120 28.7810 29.5352 29.9504 30.0666 30.3780 31.0134 31.0644 31.3265 31.7034 32.0373 32.1268 32.3174 32.5047 32.5693 32.6890 32.9168 33.4304 33.6134 33.7538 33.8482 34.2237 34.4613 34.9368 35.0488 35.6625 36.3026 36.4692 36.8584 37.1058 37.4411 37.8743 38.3628 38.7991 40.8870 42.0242 42.7166 45.0679 45.8827 46.4002 47.3152 47.6237 47.6930 47.7931 47.9174 47.9758 48.0546 48.1171 48.1422 48.2170 48.3297 48.3922 48.4199 48.6078 48.6238 48.6689 48.6922 48.8115 48.9964 49.1011 49.2119 49.3279 50.3252 50.7293 51.4306 51.9549 52.5735 52.7545 52.8914 53.2785 53.8708 54.3231 54.7353 55.1053 56.4498 60.9075 66.1700 67.0866 67.5790 68.1539 68.3991 68.8534 69.1448 69.4531 69.5695 69.9247 72.0392 73.5918 73.6879 74.3467 74.6124 74.9765 75.5656 75.9001 76.9021 81.1688 82.8139 87.8449 88.8408 89.1445 270.3603 687.9261 689.3501 690.3428 694.0544 694.2697 695.9100 696.9219 699.2996 890.3118 891.1426 899.0142 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.707378 -0.389497 -0.401973 -0.406916 -0.819896 0.519646 0.526968 0.483233 0.461046 -0.943967 0.476248 -0.907374 0.473414 0.471806 0.471621 -0.876125 0.481866 -0.905034 0.468007 -0.908153 0.467925 0.461787 -0.901103 0.464651 0.466886 -0.894484 0.477619 0.474423 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2926 9.3895 9.4020 9.4069 8.8199 0.4804 0.4730 0.5168 0.5390 8.9440 0.5238 8.9074 0.5266 0.5282 0.5284 8.8761 0.5181 8.9050 0.5320 8.9082 0.5321 0.5382 8.9011 0.5353 0.5331 8.8945 0.5224 0.5256 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7074 -0.3895 -0.4020 -0.4069 -0.8199 0.5196 0.5270 0.4832 0.4610 -0.9440 0.4762 -0.9074 0.4734 0.4718 0.4716 -0.8761 0.4819 -0.9050 0.4680 -0.9082 0.4679 0.4618 -0.9011 0.4647 0.4669 -0.8945 0.4776 0.4744 3.6563 1.0092 1.0015 1.0010 1.8085 0.7506 0.7362 0.7773 0.7766 1.6259 0.7975 1.6596 0.8027 0.8082 0.7627 1.7241 0.7538 1.6485 0.8021 1.6434 0.8041 0.7724 1.6537 0.7686 0.8022 1.7053 0.7968 0.7595 3.6563 1.0092 1.0015 1.0010 1.8085 0.7506 0.7362 0.7773 0.7766 1.6259 0.7975 1.6596 0.8027 0.8082 0.7627 1.7241 0.7538 1.6485 0.8021 1.6434 0.8041 0.7724 1.6537 0.7686 0.8022 1.7053 0.7968 0.7595 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9807 0.9468 0.8748 0.7897 0.5173 0.4419 0.2287 0.2877 0.6810 0.7661 0.6439 0.6273 0.1505 0.6283 0.7621 0.1728 0.1785 0.7529 0.1283 0.1250 0.6740 0.1737 0.6671 0.7701 0.1352 0.7697 0.6765 0.6194 0.7580 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011605997 -934.231998934899 -14.24232 12.99013 -1.25219 -12.75065 11.41101 -1.33964 -5.26705 2.99609 -2.27096 2.91888 7.41919 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2781,1.0498,.5128;2.0803,1.9285,1.227;.0908,1.6751,.1378;1.9675,.6112,-.6302;1.0038,-.1405,1.3694;.4174,.0758,2.1876;.5426,-.9977,.8917;1.1801,.0431,-2.2451;-1.5831,1.5041,-1.9661;-.1163,-2.0759,.3902;-.9928,-1.712,.1197;-.5378,.3892,3.3104;-1.3855,.5947,2.838;.3223,-2.3989,-.4382;-.7068,-.4351,3.78;.6823,-.3929,-2.9522;1.107,-.1149,-3.7707;-1.8097,.651,-2.3505;-.9496,.2851,-2.6383;-2.7499,.9238,1.9095;-2.6784,.3003,1.1564;-2.569,1.7856,1.5213;1.0629,-2.9054,-1.8724;2.0014,-2.9425,-1.661;.9625,-2.0789,-2.3838;-2.4256,-.8118,-.2005;-2.2343,-.2753,-1.0124;-3.1958,-1.3486,-.415; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.4998305679 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.861e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2781,1.0498,.5128;2.0803,1.9285,1.227;.0908,1.6751,.1378;1.9675,.6112,-.6302;1.0038,-.1405,1.3694;.4174,.0758,2.1876;.5426,-.9977,.8917;1.1801,.0431,-2.2451;-1.5831,1.5041,-1.9661;-.1163,-2.0759,.3902;-.9928,-1.712,.1197;-.5378,.3892,3.3104;-1.3855,.5947,2.838;.3223,-2.3989,-.4382;-.7068,-.4351,3.78;.6823,-.3929,-2.9522;1.107,-.1149,-3.7707;-1.8097,.651,-2.3505;-.9496,.2851,-2.6383;-2.7499,.9238,1.9095;-2.6784,.3003,1.1564;-2.569,1.7856,1.5213;1.0629,-2.9054,-1.8724;2.0014,-2.9425,-1.661;.9625,-2.0789,-2.3838;-2.4256,-.8118,-.2005;-2.2343,-.2753,-1.0124;-3.1958,-1.3486,-.415; 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 1975 GEPOL Volume 1260.6723 GEPOL Surface-area 932.7726 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31728695 945.49983057 -1879.81711752 -3179.26164531 1299.44452779 -0.07913142 -1862.85139892 928.53411197 2.00622828 56.000018604783 56.000018604783 112.000037209566 -59.255323354474 -5.085671309769 -64.340994664243 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8655 -681.5877 -681.5299 -530.9131 -530.8084 -530.4926 -530.4413 -530.3572 -530.2764 -530.2732 -530.2095 -192.2187 -35.7000 -34.4455 -34.2928 -31.2908 -30.8463 -30.5772 -30.5299 -30.3017 -30.0509 -29.8777 -29.8270 -17.6704 -17.0912 -16.5824 -16.3546 -16.2247 -16.1818 -16.0415 -16.0152 -15.9766 -15.9240 -15.2594 -15.0142 -13.6149 -13.3364 -13.0949 -12.9548 -12.9252 -12.6725 -12.4131 -12.3339 -12.2202 -12.1365 -11.9843 -11.6707 -11.5437 -11.2387 -10.4930 -10.3788 -10.2636 -10.2191 -10.1684 -10.1395 -10.0796 2.7933 3.6641 4.3243 4.6085 5.1319 5.3542 6.0044 6.5335 6.8972 7.4648 7.8333 7.9187 8.0194 8.3899 9.0141 9.1183 9.6101 9.8891 10.2486 10.6021 11.6642 12.9324 13.8192 14.8355 21.9031 22.3456 22.6837 22.9548 23.5023 23.5760 23.9878 24.2676 24.5712 25.0204 25.2615 25.3972 25.7308 26.0105 26.4902 26.7838 26.8914 27.3933 28.0712 28.2262 28.3259 28.7754 29.5288 29.9312 30.0742 30.3824 31.0057 31.0857 31.3135 31.7020 32.0349 32.1233 32.3423 32.5083 32.5609 32.6635 32.9099 33.4324 33.6163 33.7342 33.8334 34.2239 34.4562 34.9261 35.0481 35.6687 36.2542 36.4593 36.8324 37.0748 37.4251 37.8674 38.3162 38.7691 40.8976 42.0320 42.7517 45.0755 45.8765 46.3933 47.3144 47.6289 47.6940 47.7883 47.9107 47.9756 48.0532 48.1219 48.1408 48.2202 48.3303 48.3906 48.4133 48.6108 48.6329 48.6657 48.6986 48.8055 48.9905 49.0970 49.2095 49.3351 50.3320 50.7387 51.4334 51.9554 52.5846 52.7711 52.8768 53.2895 53.8739 54.3277 54.7351 55.1017 56.4613 60.8444 66.2320 67.0414 67.5478 68.1381 68.3680 68.7820 69.1364 69.4577 69.5875 69.9252 72.0351 73.5868 73.5969 74.3014 74.5766 74.9948 75.6136 75.8724 76.9093 81.1678 82.7915 87.8770 88.8392 89.1535 270.3520 687.9054 689.3364 690.3281 694.0372 694.2469 695.9118 696.9283 699.3161 890.3447 891.1301 899.0319 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.707546 -0.391279 -0.400771 -0.405900 -0.821145 0.519239 0.526725 0.482873 0.461497 -0.943895 0.476258 -0.907775 0.473806 0.471870 0.471725 -0.875678 0.481977 -0.904485 0.468005 -0.908198 0.468017 0.461984 -0.901179 0.464609 0.466878 -0.894828 0.477877 0.474249 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2925 9.3913 9.4008 9.4059 8.8211 0.4808 0.4733 0.5171 0.5385 8.9439 0.5237 8.9078 0.5262 0.5281 0.5283 8.8757 0.5180 8.9045 0.5320 8.9082 0.5320 0.5380 8.9012 0.5354 0.5331 8.8948 0.5221 0.5258 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7075 -0.3913 -0.4008 -0.4059 -0.8211 0.5192 0.5267 0.4829 0.4615 -0.9439 0.4763 -0.9078 0.4738 0.4719 0.4717 -0.8757 0.4820 -0.9045 0.4680 -0.9082 0.4680 0.4620 -0.9012 0.4646 0.4669 -0.8948 0.4779 0.4742 3.6563 1.0068 1.0032 1.0023 1.8072 0.7507 0.7363 0.7774 0.7760 1.6259 0.7975 1.6591 0.8022 0.8081 0.7626 1.7244 0.7537 1.6494 0.8020 1.6435 0.8040 0.7722 1.6536 0.7687 0.8021 1.7048 0.7963 0.7597 3.6563 1.0068 1.0032 1.0023 1.8072 0.7507 0.7363 0.7774 0.7760 1.6259 0.7975 1.6591 0.8022 0.8081 0.7626 1.7244 0.7537 1.6494 0.8020 1.6435 0.8040 0.7722 1.6536 0.7687 0.8021 1.7048 0.7963 0.7597 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9781 0.9489 0.8776 0.7876 0.5176 0.4422 0.2287 0.2876 0.6826 0.7660 0.6436 0.6276 0.1507 0.6276 0.7620 0.1729 0.1781 0.7528 0.1276 0.1248 0.6747 0.1741 0.6670 0.7699 0.1351 0.7697 0.6767 0.6186 0.7581 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011592085 -934.232027948608 -14.27010 12.99306 -1.27703 -12.75924 11.43552 -1.32372 -5.35790 3.05553 -2.30237 2.94686 7.49031 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2807,1.0497,.5205;2.0819,1.9248,1.2412;.0928,1.674,.149;1.9694,.6191,-.6246;1.0085,-.1451,1.3726;.4229,.0725,2.1914;.5428,-.9989,.8933;1.1767,.0436,-2.2473;-1.5878,1.5041,-1.97;-.1191,-2.0732,.3892;-.9965,-1.7104,.1206;-.5316,.3982,3.3102;-1.3802,.5968,2.8347;.3181,-2.3959,-.4398;-.7003,-.4187,3.7939;.6817,-.3933,-2.956;1.1071,-.112,-3.7733;-1.8138,.6498,-2.3523;-.9539,.2845,-2.6412;-2.7439,.9183,1.9056;-2.6761,.2942,1.1524;-2.5683,1.7809,1.5154;1.0608,-2.9061,-1.8727;1.9992,-2.9428,-1.6605;.9607,-2.0801,-2.3856;-2.4302,-.816,-.2078;-2.2366,-.2795,-1.0196;-3.2009,-1.3517,-.4237; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.1879504278 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.859e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2807,1.0497,.5205;2.0819,1.9248,1.2412;.0928,1.674,.149;1.9694,.6191,-.6246;1.0085,-.1451,1.3726;.4229,.0725,2.1914;.5428,-.9989,.8933;1.1767,.0436,-2.2473;-1.5878,1.5041,-1.97;-.1191,-2.0732,.3892;-.9965,-1.7104,.1206;-.5316,.3982,3.3102;-1.3802,.5968,2.8347;.3181,-2.3959,-.4398;-.7003,-.4187,3.7939;.6817,-.3933,-2.956;1.1071,-.112,-3.7733;-1.8138,.6498,-2.3523;-.9539,.2845,-2.6412;-2.7439,.9183,1.9056;-2.6761,.2942,1.1524;-2.5683,1.7809,1.5154;1.0608,-2.9061,-1.8727;1.9992,-2.9428,-1.6605;.9607,-2.0801,-2.3856;-2.4302,-.816,-.2078;-2.2366,-.2795,-1.0196;-3.2009,-1.3517,-.4237; 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 1975 GEPOL Volume 1260.8788 GEPOL Surface-area 933.3561 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31718828 945.18795043 -1879.50513871 -3178.66432079 1299.15918209 -0.07933429 -1862.84435527 928.52716699 2.00623570 56.000022709103 56.000022709103 112.000045418207 -59.254545200533 -5.085576670711 -64.340121871245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8598 -681.5919 -681.5189 -530.8906 -530.8117 -530.4845 -530.4368 -530.3605 -530.2848 -530.2765 -530.2158 -192.2108 -35.6998 -34.4431 -34.2923 -31.2814 -30.8433 -30.5741 -30.5244 -30.2987 -30.0508 -29.8717 -29.8247 -17.6572 -17.0858 -16.5746 -16.3577 -16.2207 -16.1763 -16.0415 -16.0112 -15.9733 -15.9238 -15.2590 -15.0120 -13.6202 -13.3396 -13.0927 -12.9539 -12.9226 -12.6689 -12.4057 -12.3315 -12.2181 -12.1322 -11.9797 -11.6667 -11.5410 -11.2349 -10.4946 -10.3731 -10.2594 -10.2152 -10.1723 -10.1408 -10.0800 2.7879 3.6603 4.3214 4.6040 5.1295 5.3502 5.9942 6.5286 6.8973 7.4610 7.8321 7.9155 8.0190 8.3824 9.0016 9.1170 9.6147 9.8939 10.2571 10.6106 11.6599 12.9385 13.8250 14.8496 21.9065 22.3499 22.6765 22.9569 23.4996 23.5809 23.9886 24.2562 24.5688 25.0153 25.2626 25.3998 25.7424 26.0135 26.4968 26.7833 26.9032 27.3976 28.0586 28.2163 28.3370 28.7621 29.5229 29.9249 30.0765 30.3868 30.9902 31.1082 31.3037 31.6958 32.0320 32.1217 32.3628 32.5130 32.5532 32.6455 32.9065 33.4318 33.6207 33.7124 33.8265 34.2262 34.4494 34.9131 35.0457 35.6790 36.2111 36.4502 36.8065 37.0619 37.4127 37.8476 38.2838 38.7650 40.9109 42.0382 42.7756 45.0917 45.8941 46.3911 47.3202 47.6320 47.6944 47.7892 47.9059 47.9779 48.0570 48.1282 48.1435 48.2221 48.3323 48.3931 48.4107 48.6080 48.6433 48.6669 48.7112 48.8066 48.9956 49.1013 49.2134 49.3490 50.3393 50.7475 51.4444 51.9636 52.5923 52.7884 52.8825 53.2999 53.8716 54.3330 54.7350 55.1070 56.4829 60.8308 66.2978 67.0090 67.5160 68.1178 68.3449 68.7115 69.1446 69.4736 69.6035 69.9363 72.0610 73.5075 73.5568 74.2699 74.5532 74.9856 75.6536 75.8741 76.9087 81.1901 82.8028 87.9075 88.8493 89.1732 270.3670 687.8853 689.3213 690.3189 694.0221 694.2286 695.9164 696.9379 699.3277 890.3801 891.1295 899.0561 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706400 -0.391869 -0.400273 -0.405153 -0.821134 0.518923 0.526698 0.482545 0.461829 -0.944203 0.476381 -0.907917 0.473995 0.471878 0.471672 -0.875090 0.482016 -0.904213 0.468042 -0.908220 0.468113 0.462083 -0.901096 0.464587 0.466838 -0.894972 0.477993 0.474147 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2936 9.3919 9.4003 9.4052 8.8211 0.4811 0.4733 0.5175 0.5382 8.9442 0.5236 8.9079 0.5260 0.5281 0.5283 8.8751 0.5180 8.9042 0.5320 8.9082 0.5319 0.5379 8.9011 0.5354 0.5332 8.8950 0.5220 0.5259 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7064 -0.3919 -0.4003 -0.4052 -0.8211 0.5189 0.5267 0.4825 0.4618 -0.9442 0.4764 -0.9079 0.4740 0.4719 0.4717 -0.8751 0.4820 -0.9042 0.4680 -0.9082 0.4681 0.4621 -0.9011 0.4646 0.4668 -0.8950 0.4780 0.4741 3.6579 1.0059 1.0038 1.0031 1.8074 0.7509 0.7363 0.7775 0.7755 1.6253 0.7975 1.6589 0.8019 0.8081 0.7627 1.7249 0.7537 1.6498 0.8019 1.6435 0.8039 0.7722 1.6537 0.7687 0.8021 1.7046 0.7962 0.7598 3.6579 1.0059 1.0038 1.0031 1.8074 0.7509 0.7363 0.7775 0.7755 1.6253 0.7975 1.6589 0.8019 0.8081 0.7627 1.7249 0.7537 1.6498 0.8019 1.6435 0.8039 0.7722 1.6537 0.7687 0.8021 1.7046 0.7962 0.7598 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9772 0.9499 0.8799 0.7870 0.5179 0.4426 0.2287 0.2871 0.6840 0.7660 0.6433 0.6277 0.1510 0.6271 0.7620 0.1730 0.1780 0.7528 0.1272 0.1246 0.6749 0.1745 0.6669 0.7697 0.1352 0.7697 0.6769 0.6181 0.7582 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011580341 -934.232037488386 -14.29660 13.00122 -1.29538 -12.75923 11.44248 -1.31675 -5.43728 3.11952 -2.31776 2.96376 7.53327 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2807,1.0497,.5205;2.0819,1.9248,1.2412;.0928,1.674,.149;1.9694,.6191,-.6246;1.0085,-.1451,1.3726;.4229,.0725,2.1914;.5428,-.9989,.8933;1.1767,.0436,-2.2473;-1.5878,1.5041,-1.97;-.1191,-2.0732,.3892;-.9965,-1.7104,.1206;-.5316,.3982,3.3102;-1.3802,.5968,2.8347;.3181,-2.3959,-.4398;-.7003,-.4187,3.7939;.6817,-.3933,-2.956;1.1071,-.112,-3.7733;-1.8138,.6498,-2.3523;-.9539,.2845,-2.6412;-2.7439,.9183,1.9056;-2.6761,.2942,1.1524;-2.5683,1.7809,1.5154;1.0608,-2.9061,-1.8727;1.9992,-2.9428,-1.6605;.9607,-2.0801,-2.3856;-2.4302,-.816,-.2078;-2.2366,-.2795,-1.0196;-3.2009,-1.3517,-.4237; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 945.1879504278 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.859e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.2807,1.0497,.5205;2.0819,1.9248,1.2412;.0928,1.674,.149;1.9694,.6191,-.6246;1.0085,-.1451,1.3726;.4229,.0725,2.1914;.5428,-.9989,.8933;1.1767,.0436,-2.2473;-1.5878,1.5041,-1.97;-.1191,-2.0732,.3892;-.9965,-1.7104,.1206;-.5316,.3982,3.3102;-1.3802,.5968,2.8347;.3181,-2.3959,-.4398;-.7003,-.4187,3.7939;.6817,-.3933,-2.956;1.1071,-.112,-3.7733;-1.8138,.6498,-2.3523;-.9539,.2845,-2.6412;-2.7439,.9183,1.9056;-2.6761,.2942,1.1524;-2.5683,1.7809,1.5154;1.0608,-2.9061,-1.8727;1.9992,-2.9428,-1.6605;.9607,-2.0801,-2.3856;-2.4302,-.816,-.2078;-2.2366,-.2795,-1.0196;-3.2009,-1.3517,-.4237; 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 1975 GEPOL Volume 1260.8788 GEPOL Surface-area 933.3561 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31722528 945.18795043 -1879.50517571 -3178.66625483 1299.16107912 -0.07933492 -1862.84662102 928.52939574 2.00623333 56.000022703967 56.000022703967 112.000045407935 -59.254610126269 -5.085577999000 -64.340188125269 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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