Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.3013,1.4451,1.1742;-1.6629,-.015,3.1419;.2399,-.0574,1.8809;1.2184,1.2449,1.2771;1.7834,.918,.5419;2.1397,4.4662,-.2236;1.3872,4.1968,.3175;1.8101,1.6873,1.8966;1.8937,5.3331,-.5666;-2.4281,.4513,3.5492;-2.0437,1.2274,3.9691;-.4556,-.7082,2.1189;-.0111,-1.5667,2.3047;-1.8756,-1.3459,-.0701;-1.3636,-1.0269,.7162;-1.7882,-4.5648,.2808;-.519,2.0901,-2.1285;-.7802,2.3087,-1.1499;.4876,2.3036,-2.2133;.548,-3.2253,2.4342;.1667,-3.5603,3.2516;-.0236,-3.5868,1.7284;-1.0722,-3.9215,.2636;-1.4906,-3.0458,.1065;-.6441,1.0575,-2.2578;2.6938,.359,-.8373;2.3218,-.4168,-1.3181;3.62,.1555,-.6729;-.8583,-.3624,-2.4158;-1.2749,-.6796,-1.5834;.0159,-.8143,-2.4356;1.9611,2.6052,-2.2299;2.0625,3.3131,-1.5552;2.3342,1.8063,-1.7996;1.1691,-4.0597,-1.2776;.3154,-4.0648,-.7947;1.8318,-4.1669,-.5878;-1.0361,2.604,.2792;-.2847,2.168,.723;-1.8558,2.1601,.6093;1.5486,-1.6134,-2.2632;1.9883,-1.7372,-3.1114;-3.9308,2.1521,1.3614;1.417,-2.5253,-1.8912;-3.048,1.0941,2.0593;-2.7881,-1.0847,.0906; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1445.5663953053 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 2.338e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.035 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.3013,1.4451,1.1742;-1.6629,-.015,3.1419;.2399,-.0574,1.8809;1.2184,1.2449,1.2771;1.7834,.918,.5419;2.1397,4.4662,-.2236;1.3872,4.1968,.3175;1.8101,1.6873,1.8966;1.8937,5.3331,-.5666;-2.4281,.4513,3.5492;-2.0437,1.2274,3.9691;-.4556,-.7082,2.1189;-.0111,-1.5667,2.3047;-1.8756,-1.3459,-.0701;-1.3636,-1.0269,.7162;-1.7882,-4.5648,.2808;-.519,2.0901,-2.1285;-.7802,2.3087,-1.1499;.4876,2.3036,-2.2133;.548,-3.2253,2.4342;.1667,-3.5603,3.2516;-.0236,-3.5868,1.7284;-1.0722,-3.9215,.2636;-1.4906,-3.0458,.1065;-.6441,1.0575,-2.2578;2.6938,.359,-.8373;2.3218,-.4168,-1.3181;3.62,.1555,-.6729;-.8583,-.3624,-2.4158;-1.2749,-.6796,-1.5834;.0159,-.8143,-2.4356;1.9611,2.6052,-2.2299;2.0625,3.3131,-1.5552;2.3342,1.8063,-1.7996;1.1691,-4.0597,-1.2776;.3154,-4.0648,-.7947;1.8318,-4.1669,-.5878;-1.0361,2.604,.2792;-.2847,2.168,.723;-1.8558,2.1601,.6093;1.5486,-1.6134,-2.2632;1.9883,-1.7372,-3.1114;-3.9308,2.1521,1.3614;1.417,-2.5253,-1.8912;-3.048,1.0941,2.0593;-2.7881,-1.0847,.0906; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3294 GEPOL Volume 1735.6118 GEPOL Surface-area 1371.4718 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79042194 1445.56639531 -2590.35681724 -4441.95528279 1851.59846555 -0.16780355 -2282.23233433 1137.44191239 2.00646056 74.999915502060 74.999915502060 149.999831004120 -75.202772797235 -6.716382164487 -81.919154961722 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.1093 -530.5604 -530.5438 -530.5432 -530.5406 -530.5392 -530.5029 -530.2452 -530.2367 -530.2292 -530.2126 -530.1986 -530.1910 -530.1451 -530.1034 -31.6205 -30.8172 -30.6964 -30.6191 -30.5573 -30.4066 -30.3696 -30.2566 -30.2360 -30.0896 -30.0110 -29.8743 -29.8644 -29.7080 -29.6241 -16.9467 -16.8247 -16.5815 -16.4702 -16.3755 -16.2833 -16.2457 -16.2093 -16.1724 -16.0801 -16.0719 -16.0346 -15.9921 -15.9558 -15.9108 -15.8043 -13.6966 -13.5265 -13.4290 -13.2476 -13.0048 -12.7370 -12.6562 -12.5294 -12.3243 -12.2132 -12.1344 -12.0810 -11.7812 -11.6908 -11.4030 -10.4920 -10.4283 -10.3926 -10.3698 -10.3246 -10.3045 -10.2282 -10.2167 -10.1962 -10.1548 -10.1033 -10.0659 -10.0292 -9.9468 2.3891 3.1763 3.5114 3.9394 4.3127 4.6144 4.8970 4.9798 5.1427 5.3762 5.4685 6.1817 6.4077 6.7131 7.1076 7.7157 7.7594 8.1529 8.3889 8.4899 8.8977 8.9534 9.2317 9.3496 9.4859 9.5690 9.7803 10.0303 10.1215 10.4731 10.7224 20.4208 21.2321 21.7826 22.0653 22.2696 22.6519 22.7877 22.8986 23.3223 23.4044 23.5820 23.7904 23.8443 24.2551 24.5457 24.7327 24.8440 24.9467 25.1788 25.4916 25.6730 25.7920 26.1316 26.1836 26.2402 26.4636 26.8025 27.0041 27.1582 27.3808 27.4745 27.6567 27.9030 28.0555 28.3028 28.3320 28.6160 28.7149 28.9897 29.3878 29.7844 30.1274 30.3439 30.5909 31.0339 31.1534 31.2623 31.5515 31.6260 31.8364 31.9544 32.0599 32.1551 32.4842 32.5323 32.8061 33.0403 33.2451 33.3925 33.5949 33.7875 34.0928 34.1971 34.5079 34.6531 34.9260 35.5274 35.9563 36.2396 37.0555 37.7394 38.5093 39.5420 39.6294 40.1822 40.3513 46.3922 46.9088 47.0104 47.0610 47.4465 47.6921 47.8599 47.8962 47.9774 48.0709 48.1141 48.1282 48.1773 48.2076 48.2221 48.2565 48.2780 48.3139 48.3326 48.3486 48.3738 48.4058 48.4190 48.4517 48.4796 48.5193 48.5616 48.5929 48.6125 48.6434 48.7050 48.7766 48.8325 48.8915 49.0527 49.0786 49.2358 49.4582 49.7291 49.8089 50.0031 50.1614 51.3866 51.3996 51.8074 52.1489 52.3924 52.9194 53.1891 53.2934 53.4766 53.7616 53.8944 54.1382 54.3083 54.9208 55.1628 55.4457 55.7792 65.0116 67.8188 68.0667 68.3765 68.5271 68.8683 69.0976 69.3776 69.7930 69.9612 70.4737 70.9849 71.0703 72.0282 72.6106 73.1374 73.7356 73.8575 74.1382 74.5917 74.6927 74.8386 74.9851 75.1087 75.3515 75.6241 75.8166 76.0599 76.2813 79.1564 79.5672 686.8428 687.7361 688.3472 689.1546 691.3827 692.2513 692.6102 694.1205 694.6957 694.8815 695.9321 696.5316 696.6411 697.2561 698.8975 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912474 0.468105 0.475669 -0.892714 0.480409 -0.869999 0.466898 0.474814 0.472902 -0.913716 0.458552 -0.936061 0.466347 -0.895566 0.478820 0.475337 -0.922072 0.498122 0.495379 -0.905544 0.463095 0.462855 -0.892964 0.476424 0.503692 -0.894258 0.484537 0.475318 -0.944754 0.471493 0.473064 -0.938506 0.463760 0.467080 -0.909147 0.470472 0.462878 -0.945489 0.469729 0.467752 -0.897044 0.474829 0.461482 0.480424 0.459706 0.470365 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9125 0.5319 0.5243 8.8927 0.5196 8.8700 0.5331 0.5252 0.5271 8.9137 0.5414 8.9361 0.5337 8.8956 0.5212 0.5247 8.9221 0.5019 0.5046 8.9055 0.5369 0.5371 8.8930 0.5236 0.4963 8.8943 0.5155 0.5247 8.9448 0.5285 0.5269 8.9385 0.5362 0.5329 8.9091 0.5295 0.5371 8.9455 0.5303 0.5322 8.8970 0.5252 0.5385 0.5196 0.5403 0.5296 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9125 0.4681 0.4757 -0.8927 0.4804 -0.8700 0.4669 0.4748 0.4729 -0.9137 0.4586 -0.9361 0.4663 -0.8956 0.4788 0.4753 -0.9221 0.4981 0.4954 -0.9055 0.4631 0.4629 -0.8930 0.4764 0.5037 -0.8943 0.4845 0.4753 -0.9448 0.4715 0.4731 -0.9385 0.4638 0.4671 -0.9091 0.4705 0.4629 -0.9455 0.4697 0.4678 -0.8970 0.4748 0.4615 0.4804 0.4597 0.4704 1.6362 0.8028 0.7951 1.7019 0.7911 1.6810 0.7729 0.7597 0.7609 1.6319 0.7744 1.6590 0.8098 1.7028 0.7945 0.7601 1.6499 0.7794 0.7837 1.6404 0.7703 0.8063 1.6989 0.7931 0.7708 1.7042 0.7860 0.7593 1.6211 0.8006 0.7996 1.6278 0.8098 0.8041 1.6436 0.8017 0.7701 1.6162 0.7987 0.8115 1.7034 0.7587 0.7715 0.7955 0.8158 0.7688 1.6362 0.8028 0.7951 1.7019 0.7911 1.6810 0.7729 0.7597 0.7609 1.6319 0.7744 1.6590 0.8098 1.7028 0.7945 0.7601 1.6499 0.7794 0.7837 1.6404 0.7703 0.8063 1.6989 0.7931 0.7708 1.7042 0.7860 0.7593 1.6211 0.8006 0.7996 1.6278 0.8098 0.8041 1.6436 0.8017 0.7701 1.6162 0.7987 0.8115 1.7034 0.7587 0.7715 0.7955 0.8158 0.7688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1703 0.7717 0.6498 0.6624 0.1402 0.1410 0.6491 0.6448 0.7577 0.1164 0.1404 0.7574 0.7623 0.1468 0.7748 0.1647 0.6451 0.1664 0.1613 0.6227 0.1438 0.1392 0.7545 0.7576 0.5333 0.5370 0.5139 0.2439 0.2460 0.7716 0.6808 0.1223 0.6458 0.1367 0.2549 0.6350 0.7573 0.1339 0.1471 0.6599 0.6550 0.1432 0.6630 0.6684 0.6645 0.7702 0.1782 0.6765 0.6380 0.7573 0.6150 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.019980553 -1144.672054916763 1.02651 0.33789 1.36440 -0.90586 0.44056 -0.46530 3.12198 -0.71093 2.41105 2.80914 7.14026 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2973,1.4538,1.1725;-1.6652,-.0146,3.1377;.2372,-.06,1.8774;1.2143,1.2421,1.2755;1.7795,.9175,.5393;2.1384,4.4649,-.2237;1.3905,4.1898,.3173;1.8067,1.6819,1.8939;1.8806,5.327,-.5663;-2.4275,.4518,3.5469;-2.0395,1.2233,3.9714;-.4584,-.7106,2.1149;-.0152,-1.5689,2.3028;-1.8769,-1.3444,-.0714;-1.3646,-1.0303,.716;-1.7815,-4.5664,.2797;-.521,2.0908,-2.1279;-.7793,2.3063,-1.1475;.4861,2.3031,-2.2129;.5461,-3.2241,2.4345;.1618,-3.5606,3.25;-.0213,-3.587,1.7269;-1.0693,-3.9192,.2628;-1.4919,-3.0461,.1048;-.6487,1.059,-2.2593;2.6923,.3584,-.8365;2.3224,-.4184,-1.3173;3.6193,.1572,-.6729;-.8588,-.3635,-2.4106;-1.2747,-.6798,-1.5781;.0159,-.814,-2.4299;1.9594,2.6029,-2.2293;2.0625,3.3115,-1.5555;2.3321,1.8046,-1.798;1.1725,-4.0574,-1.2775;.322,-4.062,-.7896;1.8384,-4.1656,-.5908;-1.0292,2.6109,.2802;-.2822,2.1646,.7229;-1.8535,2.1752,.6104;1.5495,-1.6132,-2.262;1.988,-1.7361,-3.1107;-3.9238,2.16,1.3602;1.4184,-2.525,-1.8901;-3.0461,1.0985,2.0563;-2.7906,-1.0903,.0963; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1446.1831678361 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 2.341e-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 0.050 sec Total time needed 0.068 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2973,1.4538,1.1725;-1.6652,-.0146,3.1377;.2372,-.06,1.8774;1.2143,1.2421,1.2755;1.7795,.9175,.5393;2.1384,4.4649,-.2237;1.3905,4.1898,.3173;1.8067,1.6819,1.8939;1.8806,5.327,-.5663;-2.4275,.4518,3.5469;-2.0395,1.2233,3.9714;-.4584,-.7106,2.1149;-.0152,-1.5689,2.3028;-1.8769,-1.3444,-.0714;-1.3646,-1.0303,.716;-1.7815,-4.5664,.2797;-.521,2.0908,-2.1279;-.7793,2.3063,-1.1475;.4861,2.3031,-2.2129;.5461,-3.2241,2.4345;.1618,-3.5606,3.25;-.0213,-3.587,1.7269;-1.0693,-3.9192,.2628;-1.4919,-3.0461,.1048;-.6487,1.059,-2.2593;2.6923,.3584,-.8365;2.3224,-.4184,-1.3173;3.6193,.1572,-.6729;-.8588,-.3635,-2.4106;-1.2747,-.6798,-1.5781;.0159,-.814,-2.4299;1.9594,2.6029,-2.2293;2.0625,3.3115,-1.5555;2.3321,1.8046,-1.798;1.1725,-4.0574,-1.2775;.322,-4.062,-.7896;1.8384,-4.1656,-.5908;-1.0292,2.6109,.2802;-.2822,2.1646,.7229;-1.8535,2.1752,.6104;1.5495,-1.6132,-2.262;1.988,-1.7361,-3.1107;-3.9238,2.16,1.3602;1.4184,-2.525,-1.8901;-3.0461,1.0985,2.0563;-2.7906,-1.0903,.0963; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3292 GEPOL Volume 1734.8662 GEPOL Surface-area 1370.4497 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79066314 1446.18316784 -2590.97383097 -4443.16143843 1852.18760746 -0.16786916 -2282.25407667 1137.46341353 2.00644175 74.999918482968 74.999918482968 149.999836965936 -75.205698606155 -6.716820064139 -81.922518670294 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.1116 -530.5552 -530.5436 -530.5410 -530.5356 -530.5324 -530.5033 -530.2466 -530.2281 -530.2252 -530.2145 -530.1935 -530.1889 -530.1453 -530.0970 -31.6195 -30.8221 -30.7013 -30.6267 -30.5760 -30.4097 -30.3770 -30.2660 -30.2396 -30.0932 -30.0114 -29.8786 -29.8654 -29.7106 -29.6290 -16.9458 -16.8187 -16.5809 -16.4719 -16.3814 -16.2884 -16.2496 -16.2164 -16.1724 -16.0839 -16.0737 -16.0422 -15.9934 -15.9578 -15.9165 -15.8151 -13.7046 -13.5302 -13.4293 -13.2546 -13.0062 -12.7422 -12.6629 -12.5355 -12.3246 -12.2197 -12.1316 -12.0847 -11.7844 -11.6919 -11.4033 -10.4933 -10.4285 -10.3936 -10.3710 -10.3262 -10.3070 -10.2260 -10.2135 -10.1949 -10.1549 -10.1021 -10.0659 -10.0330 -9.9491 2.3959 3.1838 3.5175 3.9487 4.3228 4.6182 4.9028 4.9849 5.1501 5.3761 5.4774 6.1994 6.4199 6.7201 7.1195 7.7210 7.7640 8.1647 8.4048 8.5035 8.9069 8.9598 9.2425 9.3566 9.5008 9.5901 9.7963 10.0515 10.1360 10.4741 10.7216 20.4172 21.2444 21.7717 22.0541 22.2647 22.6461 22.7806 22.8980 23.3213 23.4055 23.5745 23.7827 23.8435 24.2543 24.5438 24.7317 24.8371 24.9536 25.1960 25.5008 25.6682 25.8015 26.1377 26.1827 26.2454 26.4846 26.8095 27.0022 27.1841 27.3927 27.4920 27.6622 27.9064 28.0618 28.3092 28.3392 28.6174 28.7231 28.9980 29.3995 29.7883 30.1294 30.3509 30.6053 31.0422 31.1754 31.2697 31.5520 31.6448 31.8436 31.9543 32.0642 32.1604 32.4985 32.5556 32.8204 33.0576 33.2504 33.4094 33.6116 33.7877 34.0983 34.2036 34.5151 34.6632 34.9326 35.5393 35.9705 36.2567 37.0634 37.7783 38.5147 39.5326 39.6283 40.2005 40.3647 46.4063 46.9104 47.0145 47.0662 47.4474 47.6878 47.8557 47.8900 47.9724 48.0678 48.1168 48.1300 48.1712 48.2046 48.2197 48.2516 48.2801 48.3088 48.3293 48.3449 48.3688 48.4020 48.4172 48.4468 48.4786 48.5185 48.5594 48.5961 48.6126 48.6424 48.7081 48.7714 48.8282 48.8902 49.0476 49.0787 49.2346 49.4519 49.7277 49.8093 49.9958 50.1640 51.3828 51.3944 51.8104 52.1464 52.3923 52.9145 53.1867 53.2904 53.4755 53.7568 53.8934 54.1517 54.3092 54.9154 55.1678 55.4384 55.7733 65.0670 67.8368 68.0998 68.4010 68.5510 68.8959 69.1253 69.4214 69.8134 69.9731 70.4931 71.0400 71.1350 72.0821 72.6793 73.1407 73.7451 73.8804 74.1855 74.6022 74.7311 74.8574 75.0090 75.1629 75.4210 75.6504 75.8871 76.0903 76.3328 79.1796 79.5409 686.8584 687.7545 688.3683 689.1787 691.4077 692.2609 692.6417 694.1479 694.7104 694.8865 695.9520 696.5413 696.6716 697.2861 698.9005 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912334 0.468091 0.475856 -0.892547 0.480606 -0.869710 0.466532 0.474864 0.472725 -0.913697 0.458494 -0.936350 0.466484 -0.895834 0.479056 0.475381 -0.922088 0.497888 0.495353 -0.905481 0.463081 0.463025 -0.892766 0.476354 0.503760 -0.894366 0.484663 0.475339 -0.945403 0.471715 0.472875 -0.938511 0.463732 0.467167 -0.909169 0.470610 0.462944 -0.945687 0.470055 0.467661 -0.897215 0.474780 0.461485 0.480568 0.459624 0.470392 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9123 0.5319 0.5241 8.8925 0.5194 8.8697 0.5335 0.5251 0.5273 8.9137 0.5415 8.9363 0.5335 8.8958 0.5209 0.5246 8.9221 0.5021 0.5046 8.9055 0.5369 0.5370 8.8928 0.5236 0.4962 8.8944 0.5153 0.5247 8.9454 0.5283 0.5271 8.9385 0.5363 0.5328 8.9092 0.5294 0.5371 8.9457 0.5299 0.5323 8.8972 0.5252 0.5385 0.5194 0.5404 0.5296 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9123 0.4681 0.4759 -0.8925 0.4806 -0.8697 0.4665 0.4749 0.4727 -0.9137 0.4585 -0.9363 0.4665 -0.8958 0.4791 0.4754 -0.9221 0.4979 0.4954 -0.9055 0.4631 0.4630 -0.8928 0.4764 0.5038 -0.8944 0.4847 0.4753 -0.9454 0.4717 0.4729 -0.9385 0.4637 0.4672 -0.9092 0.4706 0.4629 -0.9457 0.4701 0.4677 -0.8972 0.4748 0.4615 0.4806 0.4596 0.4704 1.6364 0.8029 0.7948 1.7025 0.7909 1.6814 0.7733 0.7596 0.7610 1.6318 0.7745 1.6587 0.8097 1.7026 0.7943 0.7601 1.6500 0.7795 0.7836 1.6407 0.7703 0.8061 1.6991 0.7932 0.7709 1.7042 0.7859 0.7593 1.6202 0.8005 0.7998 1.6278 0.8098 0.8041 1.6437 0.8016 0.7700 1.6163 0.7984 0.8116 1.7031 0.7588 0.7714 0.7954 0.8160 0.7686 1.6364 0.8029 0.7948 1.7025 0.7909 1.6814 0.7733 0.7596 0.7610 1.6318 0.7745 1.6587 0.8097 1.7026 0.7943 0.7601 1.6500 0.7795 0.7836 1.6407 0.7703 0.8061 1.6991 0.7932 0.7709 1.7042 0.7859 0.7593 1.6202 0.8005 0.7998 1.6278 0.8098 0.8041 1.6437 0.8016 0.7700 1.6163 0.7984 0.8116 1.7031 0.7588 0.7714 0.7954 0.8160 0.7686 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1704 0.7717 0.6504 0.6627 0.1400 0.1410 0.6488 0.6444 0.7576 0.1172 0.1405 0.7575 0.7626 0.1467 0.7749 0.1643 0.6447 0.1672 0.1617 0.6218 0.1436 0.1399 0.7547 0.7575 0.5328 0.5369 0.5144 0.2445 0.2461 0.7717 0.6807 0.1223 0.6460 0.1367 0.2545 0.6346 0.7573 0.1341 0.1474 0.6591 0.6552 0.1430 0.6631 0.6682 0.6643 0.7702 0.1786 0.6754 0.6381 0.7573 0.6144 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.019998062 -1144.672218616286 1.02272 0.33866 1.36138 -0.94119 0.43503 -0.50616 3.12684 -0.70548 2.42136 2.82357 7.17694 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2893,1.4726,1.1697;-1.6704,-.0172,3.131;.2304,-.0657,1.8696;1.2041,1.2359,1.2702;1.7704,.9123,.534;2.1351,4.462,-.2244;1.3962,4.173,.3188;1.7979,1.6714,1.8885;1.8533,5.3158,-.5665;-2.4277,.452,3.5425;-2.0321,1.2147,3.9754;-.464,-.7173,2.1071;-.0213,-1.5748,2.2978;-1.8827,-1.3439,-.0723;-1.3681,-1.0355,.7157;-1.7673,-4.5708,.2756;-.5236,2.0907,-2.1268;-.7767,2.3189,-1.1471;.4835,2.3039,-2.2149;.5427,-3.2239,2.4362;.1518,-3.5614,3.248;-.0192,-3.5862,1.7249;-1.0613,-3.917,.2598;-1.4908,-3.0478,.1007;-.649,1.0574,-2.2421;2.6895,.3579,-.8353;2.3229,-.4207,-1.3165;3.6175,.1605,-.6726;-.8615,-.3654,-2.3997;-1.2792,-.6843,-1.5692;.0129,-.8163,-2.4198;1.9562,2.5986,-2.2302;2.061,3.3078,-1.5572;2.327,1.8004,-1.7969;1.183,-4.0533,-1.2766;.3358,-4.056,-.7831;1.8525,-4.1621,-.5934;-1.0168,2.6237,.2813;-.2737,2.1657,.7216;-1.8454,2.1952,.6106;1.5507,-1.6121,-2.2598;1.9872,-1.7323,-3.1098;-3.9101,2.1811,1.356;1.423,-2.5245,-1.888;-3.039,1.1155,2.0526;-2.7976,-1.1008,.1073; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1447.2246272143 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 2.335e-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 0.016 sec Total time needed 0.034 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2893,1.4726,1.1697;-1.6704,-.0172,3.131;.2304,-.0657,1.8696;1.2041,1.2359,1.2702;1.7704,.9123,.534;2.1351,4.462,-.2244;1.3962,4.173,.3188;1.7979,1.6714,1.8885;1.8533,5.3158,-.5665;-2.4277,.452,3.5425;-2.0321,1.2147,3.9754;-.464,-.7173,2.1071;-.0213,-1.5748,2.2978;-1.8827,-1.3439,-.0723;-1.3681,-1.0355,.7157;-1.7673,-4.5708,.2756;-.5236,2.0907,-2.1268;-.7767,2.3189,-1.1471;.4835,2.3039,-2.2149;.5427,-3.2239,2.4362;.1518,-3.5614,3.248;-.0192,-3.5862,1.7249;-1.0613,-3.917,.2598;-1.4908,-3.0478,.1007;-.649,1.0574,-2.2421;2.6895,.3579,-.8353;2.3229,-.4207,-1.3165;3.6175,.1605,-.6726;-.8615,-.3654,-2.3997;-1.2792,-.6843,-1.5692;.0129,-.8163,-2.4198;1.9562,2.5986,-2.2302;2.061,3.3078,-1.5572;2.327,1.8004,-1.7969;1.183,-4.0533,-1.2766;.3358,-4.056,-.7831;1.8525,-4.1621,-.5934;-1.0168,2.6237,.2813;-.2737,2.1657,.7216;-1.8454,2.1952,.6106;1.5507,-1.6121,-2.2598;1.9872,-1.7323,-3.1098;-3.9101,2.1811,1.356;1.423,-2.5245,-1.888;-3.039,1.1155,2.0526;-2.7976,-1.1008,.1073; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3296 GEPOL Volume 1733.8092 GEPOL Surface-area 1368.7964 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79094265 1447.22462721 -2592.01556987 -4445.20041772 1853.18484786 -0.16838710 -2282.27854737 1137.48760472 2.00642059 74.999917550868 74.999917550868 149.999835101735 -75.208831090037 -6.717458579495 -81.926289669532 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.1097 -530.5559 -530.5500 -530.5448 -530.5298 -530.5266 -530.5084 -530.2511 -530.2291 -530.2120 -530.2091 -530.1901 -530.1868 -530.1425 -530.0942 -31.6173 -30.8293 -30.7082 -30.6355 -30.5928 -30.4140 -30.3833 -30.2765 -30.2430 -30.0963 -30.0098 -29.8826 -29.8652 -29.7083 -29.6321 -16.9456 -16.8011 -16.5816 -16.4758 -16.3868 -16.2954 -16.2532 -16.2190 -16.1715 -16.0903 -16.0703 -16.0477 -15.9940 -15.9624 -15.9220 -15.8275 -13.7156 -13.5351 -13.4300 -13.2688 -13.0060 -12.7476 -12.6708 -12.5464 -12.3259 -12.2285 -12.1285 -12.0866 -11.7876 -11.6921 -11.4034 -10.4964 -10.4305 -10.3937 -10.3717 -10.3285 -10.3102 -10.2188 -10.2109 -10.1919 -10.1556 -10.1003 -10.0665 -10.0328 -9.9549 2.4027 3.1888 3.5248 3.9581 4.3342 4.6207 4.9078 4.9907 5.1539 5.3725 5.4912 6.2158 6.4370 6.7287 7.1364 7.7264 7.7750 8.1790 8.4273 8.5230 8.9186 8.9723 9.2588 9.3632 9.5226 9.6221 9.8225 10.0813 10.1620 10.4708 10.7330 20.4093 21.2504 21.7541 22.0388 22.2565 22.6409 22.7750 22.8998 23.3290 23.4049 23.5627 23.7730 23.8403 24.2537 24.5413 24.7322 24.8222 24.9631 25.2072 25.5010 25.6557 25.8150 26.1435 26.1853 26.2495 26.5024 26.8109 27.0010 27.2133 27.4064 27.5194 27.6738 27.9049 28.0609 28.3114 28.3452 28.6113 28.7342 29.0114 29.4376 29.8040 30.1354 30.3594 30.6249 31.0522 31.2016 31.2772 31.5607 31.6719 31.8524 31.9546 32.0706 32.1681 32.5190 32.5847 32.8384 33.0820 33.2617 33.4337 33.6360 33.7730 34.1068 34.2132 34.5348 34.6744 34.9308 35.5609 35.9887 36.2865 37.0750 37.8118 38.5356 39.5671 39.6400 40.2334 40.3732 46.4315 46.9162 47.0229 47.0747 47.4443 47.6829 47.8569 47.8882 47.9658 48.0638 48.1200 48.1325 48.1638 48.1995 48.2162 48.2501 48.2816 48.3034 48.3230 48.3413 48.3665 48.3963 48.4166 48.4411 48.4804 48.5172 48.5571 48.5950 48.6159 48.6398 48.7137 48.7599 48.8265 48.8925 49.0429 49.0829 49.2377 49.4461 49.7216 49.8208 49.9815 50.1652 51.3811 51.3937 51.8081 52.1438 52.3920 52.9239 53.1744 53.2692 53.4791 53.7467 53.8918 54.1610 54.2963 54.9027 55.1702 55.4204 55.7524 65.1066 67.8593 68.1493 68.4289 68.5814 68.9299 69.1556 69.4469 69.8397 69.9810 70.5203 71.1205 71.2489 72.1658 72.7241 73.1370 73.7565 73.9210 74.2018 74.6243 74.7830 74.8901 75.0419 75.2403 75.5212 75.6868 75.9962 76.1515 76.4001 79.1848 79.5163 686.8784 687.7808 688.3953 689.2025 691.4441 692.2793 692.6919 694.1873 694.7395 694.8977 695.9904 696.5610 696.7266 697.3384 698.9163 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912309 0.468046 0.476207 -0.892395 0.481098 -0.869660 0.466161 0.475106 0.472598 -0.913696 0.458466 -0.936905 0.466693 -0.896362 0.479483 0.475578 -0.922082 0.497744 0.495322 -0.905470 0.463094 0.463324 -0.892417 0.476295 0.503256 -0.894552 0.484930 0.475421 -0.946248 0.472228 0.472539 -0.938497 0.463624 0.467311 -0.909184 0.470895 0.463085 -0.946425 0.470612 0.467536 -0.897574 0.474700 0.461643 0.480839 0.459526 0.470416 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9123 0.5320 0.5238 8.8924 0.5189 8.8697 0.5338 0.5249 0.5274 8.9137 0.5415 8.9369 0.5333 8.8964 0.5205 0.5244 8.9221 0.5023 0.5047 8.9055 0.5369 0.5367 8.8924 0.5237 0.4967 8.8946 0.5151 0.5246 8.9462 0.5278 0.5275 8.9385 0.5364 0.5327 8.9092 0.5291 0.5369 8.9464 0.5294 0.5325 8.8976 0.5253 0.5384 0.5192 0.5405 0.5296 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9123 0.4680 0.4762 -0.8924 0.4811 -0.8697 0.4662 0.4751 0.4726 -0.9137 0.4585 -0.9369 0.4667 -0.8964 0.4795 0.4756 -0.9221 0.4977 0.4953 -0.9055 0.4631 0.4633 -0.8924 0.4763 0.5033 -0.8946 0.4849 0.4754 -0.9462 0.4722 0.4725 -0.9385 0.4636 0.4673 -0.9092 0.4709 0.4631 -0.9464 0.4706 0.4675 -0.8976 0.4747 0.4616 0.4808 0.4595 0.4704 1.6363 0.8030 0.7944 1.7037 0.7905 1.6815 0.7739 0.7594 0.7610 1.6316 0.7745 1.6582 0.8097 1.7021 0.7939 0.7599 1.6500 0.7796 0.7835 1.6411 0.7703 0.8059 1.6996 0.7933 0.7714 1.7042 0.7856 0.7592 1.6191 0.8001 0.8001 1.6279 0.8099 0.8040 1.6440 0.8012 0.7699 1.6159 0.7979 0.8116 1.7026 0.7588 0.7712 0.7951 0.8161 0.7684 1.6363 0.8030 0.7944 1.7037 0.7905 1.6815 0.7739 0.7594 0.7610 1.6316 0.7745 1.6582 0.8097 1.7021 0.7939 0.7599 1.6500 0.7796 0.7835 1.6411 0.7703 0.8059 1.6996 0.7933 0.7714 1.7042 0.7856 0.7592 1.6191 0.8001 0.8001 1.6279 0.8099 0.8040 1.6440 0.8012 0.7699 1.6159 0.7979 0.8116 1.7026 0.7588 0.7712 0.7951 0.8161 0.7684 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1705 0.7715 0.6511 0.6632 0.1396 0.1412 0.6482 0.6434 0.7574 0.1189 0.1412 0.7575 0.7629 0.1466 0.7750 0.1637 0.6436 0.1687 0.1627 0.6199 0.1433 0.1412 0.7552 0.7573 0.5324 0.5368 0.5148 0.2451 0.2463 0.7717 0.6802 0.1225 0.6464 0.1368 0.2545 0.6335 0.7572 0.1346 0.1482 0.6575 0.6558 0.1428 0.6633 0.6676 0.6639 0.7702 0.1794 0.6732 0.6382 0.7574 0.6133 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020032525 -1144.672316348249 1.02161 0.34170 1.36331 -0.98488 0.42234 -0.56254 3.14452 -0.69506 2.44946 2.85919 7.26747 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2765,1.5007,1.166;-1.6776,-.0223,3.1235;.221,-.0737,1.8588;1.1906,1.2272,1.2622;1.7591,.9046,.5267;2.1305,4.4594,-.2258;1.405,4.1486,.3243;1.7853,1.6582,1.8828;1.8154,5.303,-.5673;-2.4294,.4527,3.537;-2.024,1.2047,3.9801;-.4714,-.7266,2.0984;-.0278,-1.5831,2.2928;-1.8935,-1.3469,-.0704;-1.3764,-1.0422,.7184;-1.7484,-4.578,.2684;-.5269,2.0932,-2.1256;-.7731,2.3196,-1.1429;.4822,2.2989,-2.2152;.5382,-3.2254,2.4391;.1382,-3.5634,3.2464;-.0169,-3.5871,1.722;-1.0492,-3.9168,.2543;-1.4863,-3.0516,.0957;-.6603,1.062,-2.2448;2.6859,.3577,-.8344;2.3225,-.4226,-1.3163;3.6147,.1641,-.6713;-.8651,-.3672,-2.383;-1.283,-.6849,-1.5513;.0103,-.8153,-2.4032;1.9526,2.5939,-2.2318;2.0581,3.3036,-1.5595;2.3219,1.7957,-1.7966;1.1996,-4.049,-1.2744;.3537,-4.0506,-.7785;1.8712,-4.1571,-.5931;-.9997,2.6424,.2813;-.2587,2.1751,.718;-1.8304,2.2208,.6136;1.5523,-1.6104,-2.2568;1.9852,-1.7265,-3.1091;-3.8922,2.213,1.3531;1.4305,-2.5242,-1.8853;-3.0304,1.1369,2.0468;-2.8092,-1.1133,.1188; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1448.2167514485 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 2.342e-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 0.036 sec Total time needed 0.054 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2765,1.5007,1.166;-1.6776,-.0223,3.1235;.221,-.0737,1.8588;1.1906,1.2272,1.2622;1.7591,.9046,.5267;2.1305,4.4594,-.2258;1.405,4.1486,.3243;1.7853,1.6582,1.8828;1.8154,5.303,-.5673;-2.4294,.4527,3.537;-2.024,1.2047,3.9801;-.4714,-.7266,2.0984;-.0278,-1.5831,2.2928;-1.8935,-1.3469,-.0704;-1.3764,-1.0422,.7184;-1.7484,-4.578,.2684;-.5269,2.0932,-2.1256;-.7731,2.3196,-1.1429;.4822,2.2989,-2.2152;.5382,-3.2254,2.4391;.1382,-3.5634,3.2464;-.0169,-3.5871,1.722;-1.0492,-3.9168,.2543;-1.4863,-3.0516,.0957;-.6603,1.062,-2.2448;2.6859,.3577,-.8344;2.3225,-.4226,-1.3163;3.6147,.1641,-.6713;-.8651,-.3672,-2.383;-1.283,-.6849,-1.5513;.0103,-.8153,-2.4032;1.9526,2.5939,-2.2318;2.0581,3.3036,-1.5595;2.3219,1.7957,-1.7966;1.1996,-4.049,-1.2744;.3537,-4.0506,-.7785;1.8712,-4.1571,-.5931;-.9997,2.6424,.2813;-.2587,2.1751,.718;-1.8304,2.2208,.6136;1.5523,-1.6104,-2.2568;1.9852,-1.7265,-3.1091;-3.8922,2.213,1.3531;1.4305,-2.5242,-1.8853;-3.0304,1.1369,2.0468;-2.8092,-1.1133,.1188; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3297 GEPOL Volume 1733.2342 GEPOL Surface-area 1367.2920 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79127451 1448.21675145 -2593.00802596 -4447.14627628 1854.13825032 -0.16902151 -2282.28495897 1137.49368445 2.00641550 74.999937064099 74.999937064099 149.999874128198 -75.209495768395 -6.717976359770 -81.927472128165 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.1049 -530.5715 -530.5662 -530.5466 -530.5248 -530.5207 -530.5175 -530.2555 -530.2331 -530.2015 -530.1935 -530.1924 -530.1831 -530.1490 -530.0958 -31.6111 -30.8351 -30.7126 -30.6405 -30.5929 -30.4153 -30.3839 -30.2814 -30.2431 -30.0962 -30.0035 -29.8824 -29.8613 -29.7016 -29.6296 -16.9418 -16.7862 -16.5838 -16.4812 -16.3888 -16.3018 -16.2544 -16.2130 -16.1689 -16.0943 -16.0608 -16.0472 -15.9944 -15.9690 -15.9243 -15.8312 -13.7276 -13.5376 -13.4325 -13.2787 -13.0048 -12.7496 -12.6758 -12.5532 -12.3258 -12.2350 -12.1232 -12.0872 -11.7892 -11.6892 -11.4001 -10.4986 -10.4320 -10.3930 -10.3705 -10.3298 -10.3115 -10.2159 -10.2041 -10.1878 -10.1541 -10.0963 -10.0662 -10.0327 -9.9591 2.4056 3.1876 3.5292 3.9610 4.3412 4.6197 4.9075 4.9932 5.1499 5.3659 5.5020 6.2193 6.4511 6.7339 7.1518 7.7297 7.7846 8.1858 8.4477 8.5383 8.9352 8.9828 9.2765 9.3694 9.5383 9.6536 9.8490 10.1126 10.1915 10.4795 10.7339 20.4077 21.2633 21.7407 22.0278 22.2482 22.6280 22.7631 22.8994 23.3317 23.4066 23.5536 23.7586 23.8330 24.2522 24.5322 24.7294 24.7992 24.9702 25.2228 25.5092 25.6301 25.8247 26.1435 26.1820 26.2540 26.4995 26.8084 26.9965 27.2384 27.4143 27.5366 27.6788 27.8987 28.0540 28.3099 28.3460 28.5928 28.7451 29.0060 29.4641 29.8177 30.1431 30.3627 30.6452 31.0533 31.2197 31.2800 31.5697 31.6935 31.8621 31.9510 32.0727 32.1725 32.5409 32.6235 32.8668 33.1056 33.2647 33.4566 33.6483 33.7388 34.1125 34.2205 34.5487 34.6931 34.9449 35.5856 36.0170 36.3158 37.0926 37.8706 38.5613 39.5477 39.6311 40.2626 40.3962 46.4546 46.9263 47.0294 47.0873 47.4486 47.6757 47.8531 47.8903 47.9616 48.0614 48.1268 48.1379 48.1622 48.1951 48.2205 48.2475 48.2862 48.2952 48.3193 48.3413 48.3633 48.3900 48.4193 48.4376 48.4852 48.5188 48.5577 48.6046 48.6190 48.6358 48.7232 48.7546 48.8264 48.8961 49.0462 49.0888 49.2450 49.4427 49.7155 49.8228 49.9719 50.1615 51.3686 51.3946 51.8139 52.1438 52.3883 52.9138 53.1608 53.2535 53.4715 53.7425 53.8853 54.1667 54.2963 54.8858 55.1770 55.4186 55.7273 65.0845 67.8738 68.1893 68.4377 68.5887 68.9558 69.1809 69.4357 69.8615 69.9876 70.5465 71.2143 71.3713 72.2314 72.6892 73.1241 73.7642 73.9704 74.1907 74.6394 74.8187 74.9275 75.0306 75.3061 75.6235 75.7343 76.0850 76.2356 76.4757 79.2360 79.5008 686.8965 687.8026 688.4122 689.2153 691.4828 692.2970 692.7399 694.2212 694.7739 694.8970 696.0296 696.5929 696.7807 697.3992 698.9313 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912356 0.467961 0.476596 -0.892366 0.481773 -0.869885 0.465875 0.475475 0.472590 -0.913825 0.458429 -0.937515 0.466938 -0.897005 0.480066 0.475871 -0.922255 0.497241 0.495167 -0.905521 0.463140 0.463640 -0.892086 0.476290 0.503364 -0.894811 0.485323 0.475532 -0.947628 0.472424 0.472103 -0.938387 0.463432 0.467574 -0.909176 0.471267 0.463268 -0.947114 0.471494 0.467448 -0.898014 0.474619 0.461908 0.481133 0.459503 0.470499 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9124 0.5320 0.5234 8.8924 0.5182 8.8699 0.5341 0.5245 0.5274 8.9138 0.5416 8.9375 0.5331 8.8970 0.5199 0.5241 8.9223 0.5028 0.5048 8.9055 0.5369 0.5364 8.8921 0.5237 0.4966 8.8948 0.5147 0.5245 8.9476 0.5276 0.5279 8.9384 0.5366 0.5324 8.9092 0.5287 0.5367 8.9471 0.5285 0.5326 8.8980 0.5254 0.5381 0.5189 0.5405 0.5295 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9124 0.4680 0.4766 -0.8924 0.4818 -0.8699 0.4659 0.4755 0.4726 -0.9138 0.4584 -0.9375 0.4669 -0.8970 0.4801 0.4759 -0.9223 0.4972 0.4952 -0.9055 0.4631 0.4636 -0.8921 0.4763 0.5034 -0.8948 0.4853 0.4755 -0.9476 0.4724 0.4721 -0.9384 0.4634 0.4676 -0.9092 0.4713 0.4633 -0.9471 0.4715 0.4674 -0.8980 0.4746 0.4619 0.4811 0.4595 0.4705 1.6360 0.8030 0.7940 1.7050 0.7898 1.6813 0.7746 0.7590 0.7610 1.6312 0.7745 1.6577 0.8096 1.7015 0.7932 0.7596 1.6498 0.7800 0.7834 1.6415 0.7702 0.8056 1.7002 0.7933 0.7717 1.7044 0.7852 0.7592 1.6171 0.8001 0.8004 1.6280 0.8101 0.8038 1.6443 0.8008 0.7697 1.6157 0.7971 0.8116 1.7020 0.7589 0.7710 0.7947 0.8162 0.7680 1.6360 0.8030 0.7940 1.7050 0.7898 1.6813 0.7746 0.7590 0.7610 1.6312 0.7745 1.6577 0.8096 1.7015 0.7932 0.7596 1.6498 0.7800 0.7834 1.6415 0.7702 0.8056 1.7002 0.7933 0.7717 1.7044 0.7852 0.7592 1.6171 0.8001 0.8004 1.6280 0.8101 0.8038 1.6443 0.8008 0.7697 1.6157 0.7971 0.8116 1.7020 0.7589 0.7710 0.7947 0.8162 0.7680 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1706 0.7713 0.6520 0.6638 0.1392 0.1415 0.6473 0.6417 0.7571 0.1210 0.1422 0.7570 0.7630 0.1466 0.7752 0.1628 0.6424 0.1705 0.1637 0.6174 0.1430 0.1429 0.7557 0.7570 0.5310 0.5362 0.5164 0.2469 0.2468 0.7716 0.6795 0.1229 0.6468 0.1368 0.2532 0.6320 0.7571 0.1352 0.1493 0.6557 0.6565 0.1422 0.6636 0.6668 0.6633 0.7700 0.1804 0.6703 0.6382 0.7574 0.6120 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020068129 -1144.672406939326 1.01263 0.34560 1.35824 -1.04691 0.40741 -0.63950 3.15804 -0.68232 2.47572 2.89533 7.35935 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2676,1.52,1.165;-1.6812,-.0248,3.1202;.2151,-.0788,1.8527;1.1834,1.2216,1.2574;1.7541,.901,.5221;2.1255,4.4571,-.2283;1.4096,4.1347,.3295;1.7769,1.651,1.8814;1.795,5.2962,-.5667;-2.4317,.4527,3.5345;-2.0229,1.2004,3.9814;-.4764,-.7321,2.095;-.0315,-1.5879,2.2916;-1.9025,-1.3523,-.0665;-1.3845,-1.0471,.7228;-1.7364,-4.5837,.2622;-.5281,2.094,-2.1248;-.7709,2.3286,-1.1427;.4809,2.3005,-2.218;.5349,-3.2278,2.4406;.1306,-3.5657,3.246;-.0159,-3.5909,1.7202;-1.0403,-3.9193,.2493;-1.4813,-3.0557,.0932;-.6594,1.062,-2.2349;2.6836,.358,-.8346;2.3207,-.4226,-1.3173;3.6122,.1651,-.6697;-.8687,-.3673,-2.3733;-1.289,-.6871,-1.5428;.0059,-.8167,-2.395;1.9513,2.5906,-2.2351;2.0561,3.3013,-1.5639;2.3204,1.793,-1.7982;1.2128,-4.0472,-1.2722;.3651,-4.051,-.7791;1.8832,-4.1531,-.5896;-.9897,2.6537,.2802;-.2487,2.1828,.7133;-1.8204,2.2328,.6129;1.5522,-1.6086,-2.2553;1.9831,-1.7221,-3.109;-3.8803,2.2358,1.3551;1.4362,-2.5236,-1.8835;-3.0254,1.1496,2.044;-2.8177,-1.1192,.1222; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1448.5354487265 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 2.338e-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 0.040 sec Total time needed 0.058 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2676,1.52,1.165;-1.6812,-.0248,3.1202;.2151,-.0788,1.8527;1.1834,1.2216,1.2574;1.7541,.901,.5221;2.1255,4.4571,-.2283;1.4096,4.1347,.3295;1.7769,1.651,1.8814;1.795,5.2962,-.5667;-2.4317,.4527,3.5345;-2.0229,1.2004,3.9814;-.4764,-.7321,2.095;-.0315,-1.5879,2.2916;-1.9025,-1.3523,-.0665;-1.3845,-1.0471,.7228;-1.7364,-4.5837,.2622;-.5281,2.094,-2.1248;-.7709,2.3286,-1.1427;.4809,2.3005,-2.218;.5349,-3.2278,2.4406;.1306,-3.5657,3.246;-.0159,-3.5909,1.7202;-1.0403,-3.9193,.2493;-1.4813,-3.0557,.0932;-.6594,1.062,-2.2349;2.6836,.358,-.8346;2.3207,-.4226,-1.3173;3.6122,.1651,-.6697;-.8687,-.3673,-2.3733;-1.289,-.6871,-1.5428;.0059,-.8167,-2.395;1.9513,2.5906,-2.2351;2.0561,3.3013,-1.5639;2.3204,1.793,-1.7982;1.2128,-4.0472,-1.2722;.3651,-4.051,-.7791;1.8832,-4.1531,-.5896;-.9897,2.6537,.2802;-.2487,2.1828,.7133;-1.8204,2.2328,.6129;1.5522,-1.6086,-2.2553;1.9831,-1.7221,-3.109;-3.8803,2.2358,1.3551;1.4362,-2.5236,-1.8835;-3.0254,1.1496,2.044;-2.8177,-1.1192,.1222; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3294 GEPOL Volume 1733.1728 GEPOL Surface-area 1366.7371 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79145394 1448.53544873 -2593.32690267 -4447.77412331 1854.44722064 -0.16931024 -2282.27840604 1137.48695210 2.00642161 74.999939467537 74.999939467537 149.999878935074 -75.208618108813 -6.718142031530 -81.926760140343 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0984 -530.5766 -530.5715 -530.5467 -530.5249 -530.5245 -530.5125 -530.2562 -530.2354 -530.1948 -530.1913 -530.1891 -530.1866 -530.1601 -530.0970 -31.6072 -30.8357 -30.7127 -30.6401 -30.5857 -30.4146 -30.3810 -30.2794 -30.2401 -30.0944 -29.9999 -29.8796 -29.8585 -29.6962 -29.6259 -16.9405 -16.7757 -16.5871 -16.4851 -16.3877 -16.3037 -16.2534 -16.2141 -16.1688 -16.0934 -16.0563 -16.0450 -15.9943 -15.9729 -15.9241 -15.8277 -13.7280 -13.5372 -13.4348 -13.2826 -13.0036 -12.7467 -12.6764 -12.5525 -12.3242 -12.2338 -12.1227 -12.0848 -11.7871 -11.6860 -11.3960 -10.4995 -10.4327 -10.3907 -10.3694 -10.3285 -10.3104 -10.2123 -10.2029 -10.1870 -10.1537 -10.0949 -10.0651 -10.0316 -9.9592 2.4055 3.1852 3.5295 3.9607 4.3434 4.6184 4.9054 4.9923 5.1457 5.3630 5.5091 6.2192 6.4555 6.7334 7.1583 7.7306 7.7921 8.1829 8.4523 8.5377 8.9432 8.9881 9.2849 9.3693 9.5394 9.6654 9.8552 10.1227 10.2035 10.4798 10.7430 20.4071 21.2623 21.7366 22.0316 22.2435 22.6257 22.7650 22.9010 23.3382 23.4064 23.5539 23.7590 23.8301 24.2487 24.5293 24.7316 24.7917 24.9725 25.2246 25.5053 25.6108 25.8310 26.1416 26.1781 26.2513 26.4907 26.7976 26.9923 27.2440 27.4126 27.5496 27.6739 27.8915 28.0488 28.3015 28.3397 28.5825 28.7432 28.9885 29.4802 29.8284 30.1437 30.3631 30.6543 31.0414 31.2244 31.2758 31.5715 31.6998 31.8599 31.9492 32.0712 32.1714 32.5508 32.6337 32.8749 33.1183 33.2607 33.4623 33.6491 33.7133 34.1163 34.2266 34.5560 34.6986 34.9530 35.5945 36.0244 36.3294 37.0953 37.8783 38.5707 39.5630 39.6304 40.2774 40.4070 46.4665 46.9337 47.0352 47.0914 47.4499 47.6787 47.8587 47.8990 47.9641 48.0620 48.1288 48.1395 48.1634 48.1957 48.2206 48.2498 48.2876 48.2931 48.3173 48.3416 48.3645 48.3868 48.4199 48.4393 48.4875 48.5195 48.5576 48.6042 48.6205 48.6344 48.7263 48.7548 48.8262 48.8989 49.0479 49.0906 49.2554 49.4426 49.7147 49.8322 49.9697 50.1578 51.3661 51.3950 51.8111 52.1441 52.3840 52.9194 53.1532 53.2392 53.4704 53.7390 53.8762 54.1601 54.2910 54.8743 55.1735 55.4163 55.7193 65.0710 67.8777 68.1942 68.4335 68.5859 68.9607 69.1913 69.4110 69.8657 70.0036 70.5485 71.2409 71.4155 72.2397 72.6699 73.1183 73.7649 74.0007 74.1648 74.6439 74.8420 74.9374 75.0025 75.3174 75.6572 75.7618 76.0978 76.2895 76.4890 79.2372 79.5136 686.9026 687.8122 688.4178 689.2133 691.4968 692.3064 692.7521 694.2276 694.7851 694.8937 696.0507 696.5987 696.8031 697.4251 698.9449 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912283 0.467926 0.476787 -0.892440 0.482185 -0.870073 0.465830 0.475676 0.472469 -0.913987 0.458329 -0.937722 0.467099 -0.897438 0.480364 0.476028 -0.922431 0.497139 0.495086 -0.905582 0.463151 0.463774 -0.891919 0.476303 0.503110 -0.895020 0.485583 0.475626 -0.947879 0.472416 0.471968 -0.938362 0.463387 0.467677 -0.909150 0.471473 0.463389 -0.947629 0.471875 0.467533 -0.898205 0.474612 0.462076 0.481270 0.459452 0.470526 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9123 0.5321 0.5232 8.8924 0.5178 8.8701 0.5342 0.5243 0.5275 8.9140 0.5417 8.9377 0.5329 8.8974 0.5196 0.5240 8.9224 0.5029 0.5049 8.9056 0.5368 0.5362 8.8919 0.5237 0.4969 8.8950 0.5144 0.5244 8.9479 0.5276 0.5280 8.9384 0.5366 0.5323 8.9092 0.5285 0.5366 8.9476 0.5281 0.5325 8.8982 0.5254 0.5379 0.5187 0.5405 0.5295 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9123 0.4679 0.4768 -0.8924 0.4822 -0.8701 0.4658 0.4757 0.4725 -0.9140 0.4583 -0.9377 0.4671 -0.8974 0.4804 0.4760 -0.9224 0.4971 0.4951 -0.9056 0.4632 0.4638 -0.8919 0.4763 0.5031 -0.8950 0.4856 0.4756 -0.9479 0.4724 0.4720 -0.9384 0.4634 0.4677 -0.9092 0.4715 0.4634 -0.9476 0.4719 0.4675 -0.8982 0.4746 0.4621 0.4813 0.4595 0.4705 1.6359 0.8030 0.7938 1.7056 0.7895 1.6810 0.7749 0.7588 0.7611 1.6309 0.7746 1.6576 0.8095 1.7010 0.7927 0.7594 1.6495 0.7800 0.7834 1.6416 0.7702 0.8055 1.7006 0.7934 0.7719 1.7044 0.7850 0.7591 1.6165 0.8002 0.8005 1.6281 0.8101 0.8037 1.6445 0.8005 0.7696 1.6154 0.7969 0.8115 1.7018 0.7589 0.7709 0.7945 0.8162 0.7677 1.6359 0.8030 0.7938 1.7056 0.7895 1.6810 0.7749 0.7588 0.7611 1.6309 0.7746 1.6576 0.8095 1.7010 0.7927 0.7594 1.6495 0.7800 0.7834 1.6416 0.7702 0.8055 1.7006 0.7934 0.7719 1.7044 0.7850 0.7591 1.6165 0.8002 0.8005 1.6281 0.8101 0.8037 1.6445 0.8005 0.7696 1.6154 0.7969 0.8115 1.7018 0.7589 0.7709 0.7945 0.8162 0.7677 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1708 0.7712 0.6525 0.6638 0.1391 0.1418 0.6469 0.6405 0.7569 0.1223 0.1429 0.7567 0.7630 0.1464 0.7752 0.1624 0.6417 0.1714 0.1643 0.6160 0.1429 0.1436 0.7559 0.7569 0.5302 0.5361 0.5169 0.2478 0.2469 0.7716 0.6790 0.1233 0.6469 0.1368 0.2529 0.6309 0.7570 0.1355 0.1501 0.6551 0.6570 0.1418 0.6638 0.6664 0.6630 0.7699 0.1809 0.6687 0.6378 0.7574 0.6113 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020080663 -1144.672478050886 1.01132 0.34775 1.35906 -1.06768 0.39788 -0.66980 3.16936 -0.67686 2.49251 2.91690 7.41416 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2345,1.5962,1.161;-1.6983,-.0363,3.1061;.1912,-.098,1.8316;1.1578,1.1997,1.24;1.7362,.8843,.5065;2.1075,4.4527,-.239;1.4351,4.0785,.3502;1.7462,1.6214,1.8769;1.7058,5.2697,-.5667;-2.4424,.4531,3.522;-2.018,1.1799,3.9898;-.497,-.7526,2.0839;-.0472,-1.6063,2.2867;-1.9359,-1.3739,-.0513;-1.4144,-1.0686,.7397;-1.6875,-4.6082,.2375;-.531,2.0983,-2.1239;-.7601,2.3584,-1.142;.4799,2.2964,-2.2288;.5213,-3.2377,2.4483;.0974,-3.5756,3.2439;-.011,-3.6029,1.7123;-1.0053,-3.9288,.2294;-1.4649,-3.0731,.0824;-.6655,1.0657,-2.2092;2.6744,.3601,-.8356;2.3146,-.4212,-1.3222;3.6022,.1701,-.6634;-.8838,-.3678,-2.3355;-1.31,-.691,-1.5071;-.011,-.8188,-2.361;1.9479,2.5807,-2.2487;2.0499,3.2932,-1.5792;2.3143,1.7833,-1.807;1.2647,-4.0406,-1.2637;.411,-4.051,-.7799;1.9314,-4.1367,-.5761;-.9495,2.6965,.2744;-.212,2.2072,.6957;-1.7841,2.2865,.6121;1.5506,-1.6016,-2.2489;1.9718,-1.7044,-3.1092;-3.8325,2.3254,1.3635;1.4585,-2.5213,-1.8765;-3.0037,1.2048,2.0335;-2.8517,-1.1475,.1392; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1449.4033866946 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 2.337e-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 0.036 sec Total time needed 0.054 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2345,1.5962,1.161;-1.6983,-.0363,3.1061;.1912,-.098,1.8316;1.1578,1.1997,1.24;1.7362,.8843,.5065;2.1075,4.4527,-.239;1.4351,4.0785,.3502;1.7462,1.6214,1.8769;1.7058,5.2697,-.5667;-2.4424,.4531,3.522;-2.018,1.1799,3.9898;-.497,-.7526,2.0839;-.0472,-1.6063,2.2867;-1.9359,-1.3739,-.0513;-1.4144,-1.0686,.7397;-1.6875,-4.6082,.2375;-.531,2.0983,-2.1239;-.7601,2.3584,-1.142;.4799,2.2964,-2.2288;.5213,-3.2377,2.4483;.0974,-3.5756,3.2439;-.011,-3.6029,1.7123;-1.0053,-3.9288,.2294;-1.4649,-3.0731,.0824;-.6655,1.0657,-2.2092;2.6744,.3601,-.8356;2.3146,-.4212,-1.3222;3.6022,.1701,-.6634;-.8838,-.3678,-2.3355;-1.31,-.691,-1.5071;-.011,-.8188,-2.361;1.9479,2.5807,-2.2487;2.0499,3.2932,-1.5792;2.3143,1.7833,-1.807;1.2647,-4.0406,-1.2637;.411,-4.051,-.7799;1.9314,-4.1367,-.5761;-.9495,2.6965,.2744;-.212,2.2072,.6957;-1.7841,2.2865,.6121;1.5506,-1.6016,-2.2489;1.9718,-1.7044,-3.1092;-3.8325,2.3254,1.3635;1.4585,-2.5213,-1.8765;-3.0037,1.2048,2.0335;-2.8517,-1.1475,.1392; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3285 GEPOL Volume 1733.4387 GEPOL Surface-area 1364.3908 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79185315 1449.40338669 -2594.19523984 -4449.46642474 1855.27118490 -0.17069664 -2282.23230349 1137.44045034 2.00646311 74.999978124229 74.999978124229 149.999956248459 -75.202740189421 -6.718500613741 -81.921240803163 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0810 -530.5966 -530.5920 -530.5491 -530.5482 -530.5224 -530.4884 -530.2627 -530.2401 -530.1994 -530.1949 -530.1789 -530.1743 -530.1726 -530.0951 -31.5895 -30.8366 -30.7105 -30.6381 -30.5337 -30.4094 -30.3661 -30.2677 -30.2268 -30.0859 -29.9835 -29.8688 -29.8473 -29.6767 -29.6093 -16.9296 -16.7397 -16.5907 -16.4993 -16.3849 -16.3066 -16.2480 -16.2021 -16.1678 -16.0897 -16.0369 -16.0195 -15.9930 -15.9802 -15.9198 -15.8117 -13.7308 -13.5322 -13.4394 -13.2931 -12.9980 -12.7371 -12.6737 -12.5477 -12.3179 -12.2313 -12.1202 -12.0751 -11.7797 -11.6749 -11.3824 -10.4996 -10.4349 -10.3805 -10.3650 -10.3205 -10.3042 -10.2012 -10.1978 -10.1822 -10.1506 -10.0884 -10.0610 -10.0251 -9.9602 2.4016 3.1689 3.5314 3.9530 4.3451 4.6072 4.8936 4.9858 5.1260 5.3466 5.5292 6.2098 6.4710 6.7251 7.1623 7.7264 7.8167 8.1735 8.4654 8.5369 8.9609 9.0058 9.3106 9.3676 9.5373 9.7122 9.8791 10.1561 10.2516 10.4783 10.7564 20.4065 21.2600 21.7341 22.0434 22.2257 22.6162 22.7695 22.9060 23.3538 23.4033 23.5581 23.7550 23.8185 24.2344 24.5130 24.7217 24.7721 24.9842 25.2247 25.4754 25.5381 25.8481 26.1325 26.1703 26.2439 26.4369 26.7481 26.9734 27.2658 27.4053 27.5962 27.6596 27.8612 28.0537 28.2598 28.3279 28.5417 28.7341 28.9343 29.5286 29.8643 30.1463 30.3529 30.6832 30.9966 31.2236 31.2541 31.5635 31.7297 31.8445 31.9264 32.0648 32.1704 32.5884 32.6657 32.9072 33.1478 33.2227 33.4839 33.6122 33.6613 34.1290 34.2507 34.5734 34.7134 34.9848 35.6307 36.0523 36.3798 37.1172 37.9212 38.6070 39.5703 39.6319 40.2937 40.4624 46.5085 46.9597 47.0498 47.1111 47.4561 47.6883 47.8798 47.9317 47.9779 48.0641 48.1356 48.1381 48.1684 48.1985 48.2320 48.2586 48.2797 48.2964 48.3202 48.3494 48.3612 48.3850 48.4247 48.4555 48.4964 48.5240 48.5573 48.6044 48.6189 48.6405 48.7281 48.7727 48.8304 48.9098 49.0539 49.1025 49.2998 49.4459 49.7085 49.8513 49.9601 50.1406 51.3472 51.3938 51.8155 52.1430 52.3655 52.9187 53.1211 53.1946 53.4671 53.7302 53.8223 54.1469 54.2871 54.8283 55.1705 55.4144 55.7031 64.9187 67.8705 68.2119 68.3996 68.5903 68.9646 69.1922 69.3515 69.8694 70.0459 70.5452 71.2996 71.5962 72.2360 72.4920 73.0698 73.7472 74.0596 74.1082 74.6554 74.8941 74.9536 74.9727 75.3544 75.7887 75.8462 76.1519 76.4242 76.5825 79.2172 79.5286 686.9206 687.8352 688.4164 689.2183 691.5468 692.3371 692.8059 694.2390 694.8233 694.8940 696.1239 696.6191 696.8960 697.5045 698.9755 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.911639 0.467831 0.477366 -0.892566 0.483494 -0.870708 0.465483 0.476186 0.472264 -0.914485 0.458031 -0.938299 0.467582 -0.899013 0.481346 0.476564 -0.923042 0.496764 0.494686 -0.905746 0.463190 0.464145 -0.891194 0.476258 0.502444 -0.895767 0.486562 0.475936 -0.948643 0.472294 0.471338 -0.938039 0.462937 0.468106 -0.909089 0.472215 0.463804 -0.949465 0.473385 0.467804 -0.898755 0.474549 0.462394 0.481669 0.459109 0.470716 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9116 0.5322 0.5226 8.8926 0.5165 8.8707 0.5345 0.5238 0.5277 8.9145 0.5420 8.9383 0.5324 8.8990 0.5187 0.5234 8.9230 0.5032 0.5053 8.9057 0.5368 0.5359 8.8912 0.5237 0.4976 8.8958 0.5134 0.5241 8.9486 0.5277 0.5287 8.9380 0.5371 0.5319 8.9091 0.5278 0.5362 8.9495 0.5266 0.5322 8.8988 0.5255 0.5376 0.5183 0.5409 0.5293 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9116 0.4678 0.4774 -0.8926 0.4835 -0.8707 0.4655 0.4762 0.4723 -0.9145 0.4580 -0.9383 0.4676 -0.8990 0.4813 0.4766 -0.9230 0.4968 0.4947 -0.9057 0.4632 0.4641 -0.8912 0.4763 0.5024 -0.8958 0.4866 0.4759 -0.9486 0.4723 0.4713 -0.9380 0.4629 0.4681 -0.9091 0.4722 0.4638 -0.9495 0.4734 0.4678 -0.8988 0.4745 0.4624 0.4817 0.4591 0.4707 1.6360 0.8029 0.7933 1.7076 0.7883 1.6797 0.7763 0.7582 0.7614 1.6298 0.7749 1.6575 0.8090 1.6991 0.7912 0.7589 1.6486 0.7801 0.7834 1.6420 0.7702 0.8051 1.7022 0.7937 0.7727 1.7045 0.7840 0.7589 1.6147 0.8008 0.8009 1.6286 0.8105 0.8034 1.6451 0.7996 0.7693 1.6144 0.7959 0.8110 1.7012 0.7590 0.7706 0.7939 0.8166 0.7668 1.6360 0.8029 0.7933 1.7076 0.7883 1.6797 0.7763 0.7582 0.7614 1.6298 0.7749 1.6575 0.8090 1.6991 0.7912 0.7589 1.6486 0.7801 0.7834 1.6420 0.7702 0.8051 1.7022 0.7937 0.7727 1.7045 0.7840 0.7589 1.6147 0.8008 0.8009 1.6286 0.8105 0.8034 1.6451 0.7996 0.7693 1.6144 0.7959 0.8110 1.7012 0.7590 0.7706 0.7939 0.8166 0.7668 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1718 0.7710 0.6543 0.6640 0.1387 0.1428 0.6453 0.6364 0.7563 0.1265 0.1458 0.7553 0.7630 0.1459 0.7755 0.1609 0.6395 0.1744 0.1660 0.6114 0.1423 0.1458 0.7569 0.7564 0.5269 0.5356 0.5192 0.2513 0.2476 0.7714 0.6774 0.1245 0.6475 0.1367 0.2512 0.6268 0.7565 0.1366 0.1531 0.6532 0.6589 0.1402 0.6646 0.6649 0.6621 0.7695 0.1826 0.6631 0.6365 0.7573 0.6090 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020120116 -1144.672475976939 0.99596 0.35477 1.35073 -1.17214 0.36277 -0.80937 3.21770 -0.65900 2.55870 3.00442 7.63662 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2472,1.5684,1.1645;-1.6915,-.0311,3.113;.2008,-.0903,1.8424;1.1707,1.2083,1.248;1.7462,.8905,.5142;2.1103,4.4502,-.2334;1.4152,4.1102,.3391;1.7594,1.6339,1.8809;1.7559,5.2795,-.5653;-2.4402,.4527,3.5266;-2.0248,1.189,3.9859;-.4892,-.7435,2.0921;-.0411,-1.5985,2.2907;-1.9234,-1.3694,-.0546;-1.4046,-1.0618,.7357;-1.7062,-4.6007,.2451;-.5286,2.0971,-2.1252;-.7636,2.3462,-1.1433;.4817,2.2967,-2.226;.5262,-3.2356,2.445;.1112,-3.5732,3.2449;-.0144,-3.5993,1.7157;-1.0178,-3.928,.2354;-1.4701,-3.0689,.0865;-.6635,1.0652,-2.2223;2.6781,.3603,-.8363;2.3156,-.42,-1.3213;3.6054,.1672,-.6652;-.8793,-.3665,-2.3508;-1.3026,-.6879,-1.5215;-.006,-.8172,-2.3751;1.9508,2.5857,-2.246;2.0516,3.2966,-1.5747;2.3185,1.7879,-1.8068;1.2473,-4.0444,-1.2664;.3939,-4.0537,-.7825;1.9132,-4.1412,-.5781;-.9658,2.6786,.2749;-.2271,2.198,.7016;-1.7989,2.2647,.6117;1.5497,-1.6038,-2.2517;1.9738,-1.7106,-3.1099;-3.8508,2.2919,1.3653;1.4502,-2.5216,-1.8795;-3.0117,1.1839,2.0389;-2.8393,-1.1375,.1301; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1448.8211894932 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 2.336e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.035 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2472,1.5684,1.1645;-1.6915,-.0311,3.113;.2008,-.0903,1.8424;1.1707,1.2083,1.248;1.7462,.8905,.5142;2.1103,4.4502,-.2334;1.4152,4.1102,.3391;1.7594,1.6339,1.8809;1.7559,5.2795,-.5653;-2.4402,.4527,3.5266;-2.0248,1.189,3.9859;-.4892,-.7435,2.0921;-.0411,-1.5985,2.2907;-1.9234,-1.3694,-.0546;-1.4046,-1.0618,.7357;-1.7062,-4.6007,.2451;-.5286,2.0971,-2.1252;-.7636,2.3462,-1.1433;.4817,2.2967,-2.226;.5262,-3.2356,2.445;.1112,-3.5732,3.2449;-.0144,-3.5993,1.7157;-1.0178,-3.928,.2354;-1.4701,-3.0689,.0865;-.6635,1.0652,-2.2223;2.6781,.3603,-.8363;2.3156,-.42,-1.3213;3.6054,.1672,-.6652;-.8793,-.3665,-2.3508;-1.3026,-.6879,-1.5215;-.006,-.8172,-2.3751;1.9508,2.5857,-2.246;2.0516,3.2966,-1.5747;2.3185,1.7879,-1.8068;1.2473,-4.0444,-1.2664;.3939,-4.0537,-.7825;1.9132,-4.1412,-.5781;-.9658,2.6786,.2749;-.2271,2.198,.7016;-1.7989,2.2647,.6117;1.5497,-1.6038,-2.2517;1.9738,-1.7106,-3.1099;-3.8508,2.2919,1.3653;1.4502,-2.5216,-1.8795;-3.0117,1.1839,2.0389;-2.8393,-1.1375,.1301; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3289 GEPOL Volume 1733.2266 GEPOL Surface-area 1365.6223 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79168791 1448.82118949 -2593.61287740 -4448.32813724 1854.71525983 -0.16978601 -2282.27366259 1137.48197468 2.00642622 74.999965736672 74.999965736672 149.999931473344 -75.207955354743 -6.718471735989 -81.926427090732 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0880 -530.5828 -530.5813 -530.5482 -530.5372 -530.5256 -530.4978 -530.2587 -530.2369 -530.1965 -530.1962 -530.1858 -530.1848 -530.1705 -530.0946 -31.5996 -30.8344 -30.7129 -30.6375 -30.5972 -30.4112 -30.3789 -30.2744 -30.2332 -30.0921 -29.9929 -29.8769 -29.8542 -29.6876 -29.6182 -16.9367 -16.7607 -16.5899 -16.4940 -16.3856 -16.3060 -16.2506 -16.2395 -16.1697 -16.0906 -16.0613 -16.0399 -15.9956 -15.9802 -15.9231 -15.8190 -13.7246 -13.5374 -13.4385 -13.2852 -13.0047 -12.7468 -12.6786 -12.5474 -12.3214 -12.2335 -12.1231 -12.0808 -11.7812 -11.6803 -11.3888 -10.4980 -10.4334 -10.3956 -10.3685 -10.3256 -10.3057 -10.2085 -10.2022 -10.1856 -10.1527 -10.0921 -10.0639 -10.0279 -9.9601 2.4085 3.1857 3.5309 3.9661 4.3505 4.6127 4.9042 4.9880 5.1393 5.3544 5.5264 6.2323 6.4614 6.7303 7.1761 7.7320 7.8063 8.1786 8.4563 8.5357 8.9573 9.0028 9.2984 9.3659 9.5388 9.6821 9.8601 10.1342 10.2282 10.4826 10.7545 20.4069 21.2681 21.7427 22.0499 22.2325 22.6224 22.7718 22.9070 23.3475 23.4034 23.5629 23.7609 23.8244 24.2386 24.5219 24.7313 24.7880 24.9789 25.2389 25.5051 25.5680 25.8430 26.1394 26.1760 26.2474 26.4830 26.7782 26.9789 27.2530 27.4055 27.5750 27.6547 27.8739 28.0577 28.2773 28.3313 28.5571 28.7349 28.9389 29.5066 29.8547 30.1465 30.3562 30.6748 31.0104 31.2291 31.2621 31.5699 31.7146 31.8489 31.9357 32.0675 32.1684 32.5706 32.6565 32.8893 33.1414 33.2403 33.4671 33.6319 33.6577 34.1206 34.2446 34.5685 34.7125 34.9733 35.6145 36.0413 36.3530 37.1065 37.9139 38.5919 39.5665 39.6260 40.2870 40.4333 46.4882 46.9501 47.0425 47.1001 47.4553 47.6765 47.8695 47.9117 47.9717 48.0640 48.1326 48.1399 48.1652 48.1967 48.2237 48.2539 48.2849 48.2927 48.3133 48.3419 48.3595 48.3818 48.4165 48.4306 48.4904 48.5205 48.5557 48.6028 48.6200 48.6346 48.7303 48.7640 48.8274 48.9050 49.0430 49.0958 49.2762 49.4446 49.7110 49.8440 49.9680 50.1428 51.3515 51.3927 51.8207 52.1421 52.3720 52.9199 53.1358 53.2154 53.4676 53.7372 53.8388 54.1505 54.2833 54.8464 55.1748 55.4180 55.7173 65.1263 67.8809 68.1922 68.4326 68.5912 68.9630 69.2028 69.3789 69.8684 70.0290 70.5448 71.2467 71.4957 72.2427 72.7305 73.1147 73.7607 74.0628 74.1161 74.6649 74.8742 74.9584 74.9866 75.3142 75.7052 75.8057 76.0796 76.3651 76.5234 79.2293 79.5620 686.9097 687.8302 688.4278 689.2224 691.5178 692.3263 692.7790 694.2199 694.8036 694.9102 696.0874 696.6034 696.8383 697.4546 698.9628 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.911975 0.467986 0.477002 -0.892614 0.482828 -0.871075 0.465894 0.475833 0.472467 -0.914354 0.458165 -0.937818 0.467343 -0.898206 0.480807 0.476287 -0.922819 0.497080 0.494801 -0.905760 0.463152 0.463896 -0.891572 0.476313 0.502863 -0.895449 0.486166 0.475814 -0.948014 0.472117 0.471704 -0.938121 0.463379 0.467883 -0.909113 0.471848 0.463594 -0.948659 0.472636 0.467896 -0.898408 0.474616 0.462160 0.481419 0.459295 0.470714 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9120 0.5320 0.5230 8.8926 0.5172 8.8711 0.5341 0.5242 0.5275 8.9144 0.5418 8.9378 0.5327 8.8982 0.5192 0.5237 8.9228 0.5029 0.5052 8.9058 0.5368 0.5361 8.8916 0.5237 0.4971 8.8954 0.5138 0.5242 8.9480 0.5279 0.5283 8.9381 0.5366 0.5321 8.9091 0.5282 0.5364 8.9487 0.5274 0.5321 8.8984 0.5254 0.5378 0.5186 0.5407 0.5293 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9120 0.4680 0.4770 -0.8926 0.4828 -0.8711 0.4659 0.4758 0.4725 -0.9144 0.4582 -0.9378 0.4673 -0.8982 0.4808 0.4763 -0.9228 0.4971 0.4948 -0.9058 0.4632 0.4639 -0.8916 0.4763 0.5029 -0.8954 0.4862 0.4758 -0.9480 0.4721 0.4717 -0.9381 0.4634 0.4679 -0.9091 0.4718 0.4636 -0.9487 0.4726 0.4679 -0.8984 0.4746 0.4622 0.4814 0.4593 0.4707 1.6358 0.8028 0.7937 1.7064 0.7889 1.6796 0.7755 0.7586 0.7611 1.6303 0.7747 1.6579 0.8092 1.7000 0.7920 0.7592 1.6489 0.7799 0.7835 1.6416 0.7702 0.8054 1.7015 0.7936 0.7723 1.7046 0.7844 0.7590 1.6158 0.8008 0.8006 1.6286 0.8100 0.8036 1.6448 0.8001 0.7695 1.6149 0.7965 0.8110 1.7016 0.7589 0.7708 0.7943 0.8164 0.7670 1.6358 0.8028 0.7937 1.7064 0.7889 1.6796 0.7755 0.7586 0.7611 1.6303 0.7747 1.6579 0.8092 1.7000 0.7920 0.7592 1.6489 0.7799 0.7835 1.6416 0.7702 0.8054 1.7015 0.7936 0.7723 1.7046 0.7844 0.7590 1.6158 0.8008 0.8006 1.6286 0.8100 0.8036 1.6448 0.8001 0.7695 1.6149 0.7965 0.8110 1.7016 0.7589 0.7708 0.7943 0.8164 0.7670 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1716 0.7712 0.6532 0.6636 0.1391 0.1423 0.6462 0.6381 0.7566 0.1246 0.1448 0.7558 0.7630 0.1456 0.7753 0.1619 0.6408 0.1727 0.1649 0.6138 0.1427 0.1444 0.7565 0.7567 0.5280 0.5359 0.5184 0.2499 0.2473 0.7715 0.6781 0.1241 0.6471 0.1367 0.2516 0.6285 0.7567 0.1361 0.1519 0.6547 0.6581 0.1408 0.6644 0.6657 0.6626 0.7697 0.1817 0.6658 0.6366 0.7573 0.6103 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020091844 -1144.672558363626 1.00361 0.34809 1.35170 -1.11095 0.38023 -0.73072 3.19412 -0.66979 2.52433 2.95521 7.51156 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.245,1.5757,1.1652;-1.6931,-.0302,3.1123;.1995,-.0919,1.8429;1.1706,1.2064,1.2483;1.7465,.8898,.5142;2.1106,4.4522,-.2363;1.4221,4.1041,.3408;1.7586,1.6315,1.8817;1.7441,5.2788,-.567;-2.4423,.4531,3.5248;-2.0276,1.188,3.9871;-.491,-.7441,2.0936;-.0437,-1.5991,2.2924;-1.9246,-1.372,-.0531;-1.4071,-1.0644,.7376;-1.7027,-4.6034,.2422;-.5283,2.0977,-2.1256;-.7626,2.3473,-1.1434;.4814,2.2986,-2.2276;.5245,-3.2366,2.4451;.1085,-3.575,3.2441;-.0142,-3.6007,1.7149;-1.0155,-3.9297,.233;-1.4694,-3.0712,.0855;-.6628,1.0657,-2.2209;2.6776,.3606,-.8367;2.3147,-.4198,-1.3214;3.6045,.1665,-.6645;-.8805,-.366,-2.3489;-1.304,-.688,-1.5204;-.0078,-.8177,-2.3736;1.9518,2.5851,-2.2479;2.0523,3.2964,-1.577;2.3199,1.788,-1.8082;1.252,-4.0443,-1.2657;.3983,-4.0546,-.7827;1.9171,-4.1381,-.5761;-.9631,2.6812,.274;-.226,2.1977,.7008;-1.7977,2.2703,.6113;1.5486,-1.6031,-2.2515;1.9712,-1.7093,-3.1104;-3.8462,2.2992,1.3701;1.4512,-2.5209,-1.8792;-3.0107,1.1857,2.0377;-2.8412,-1.1412,.1309; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1448.6431694680 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 2.335e-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 0.056 sec Total time needed 0.073 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.245,1.5757,1.1652;-1.6931,-.0302,3.1123;.1995,-.0919,1.8429;1.1706,1.2064,1.2483;1.7465,.8898,.5142;2.1106,4.4522,-.2363;1.4221,4.1041,.3408;1.7586,1.6315,1.8817;1.7441,5.2788,-.567;-2.4423,.4531,3.5248;-2.0276,1.188,3.9871;-.491,-.7441,2.0936;-.0437,-1.5991,2.2924;-1.9246,-1.372,-.0531;-1.4071,-1.0644,.7376;-1.7027,-4.6034,.2422;-.5283,2.0977,-2.1256;-.7626,2.3473,-1.1434;.4814,2.2986,-2.2276;.5245,-3.2366,2.4451;.1085,-3.575,3.2441;-.0142,-3.6007,1.7149;-1.0155,-3.9297,.233;-1.4694,-3.0712,.0855;-.6628,1.0657,-2.2209;2.6776,.3606,-.8367;2.3147,-.4198,-1.3214;3.6045,.1665,-.6645;-.8805,-.366,-2.3489;-1.304,-.688,-1.5204;-.0078,-.8177,-2.3736;1.9518,2.5851,-2.2479;2.0523,3.2964,-1.577;2.3199,1.788,-1.8082;1.252,-4.0443,-1.2657;.3983,-4.0546,-.7827;1.9171,-4.1381,-.5761;-.9631,2.6812,.274;-.226,2.1977,.7008;-1.7977,2.2703,.6113;1.5486,-1.6031,-2.2515;1.9712,-1.7093,-3.1104;-3.8462,2.2992,1.3701;1.4512,-2.5209,-1.8792;-3.0107,1.1857,2.0377;-2.8412,-1.1412,.1309; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3290 GEPOL Volume 1733.4071 GEPOL Surface-area 1365.6416 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79169764 1448.64316947 -2593.43486711 -4447.95852312 1854.52365601 -0.16988098 -2282.26347417 1137.47177654 2.00643526 74.999970236140 74.999970236140 149.999940472281 -75.207147177674 -6.718411070260 -81.925558247935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0862 -530.5797 -530.5518 -530.5476 -530.5367 -530.5243 -530.4959 -530.2592 -530.2342 -530.1966 -530.1963 -530.1849 -530.1826 -530.1681 -530.0920 -31.5996 -30.8351 -30.7111 -30.6385 -30.5748 -30.4112 -30.3781 -30.2740 -30.2335 -30.0922 -29.9933 -29.8766 -29.8553 -29.6874 -29.6198 -16.9377 -16.7599 -16.5887 -16.4943 -16.3872 -16.3044 -16.2523 -16.2241 -16.1697 -16.0913 -16.0512 -16.0397 -15.9944 -15.9800 -15.9236 -15.8202 -13.7237 -13.5346 -13.4383 -13.2851 -13.0046 -12.7427 -12.6770 -12.5453 -12.3199 -12.2310 -12.1236 -12.0803 -11.7813 -11.6804 -11.3896 -10.4974 -10.4331 -10.3857 -10.3672 -10.3231 -10.3056 -10.2073 -10.2025 -10.1857 -10.1525 -10.0928 -10.0634 -10.0286 -9.9583 2.4083 3.1835 3.5324 3.9654 4.3503 4.6115 4.9032 4.9881 5.1412 5.3529 5.5273 6.2332 6.4633 6.7272 7.1724 7.7323 7.8073 8.1802 8.4560 8.5374 8.9568 9.0052 9.2988 9.3651 9.5444 9.6814 9.8614 10.1364 10.2288 10.4815 10.7564 20.4060 21.2713 21.7435 22.0518 22.2302 22.6221 22.7736 22.9084 23.3498 23.4011 23.5652 23.7630 23.8259 24.2361 24.5226 24.7289 24.7895 24.9803 25.2406 25.5014 25.5647 25.8482 26.1424 26.1736 26.2484 26.4774 26.7737 26.9768 27.2576 27.4091 27.5821 27.6571 27.8736 28.0660 28.2778 28.3326 28.5561 28.7319 28.9320 29.5089 29.8530 30.1435 30.3560 30.6790 31.0055 31.2304 31.2584 31.5703 31.7124 31.8476 31.9328 32.0657 32.1678 32.5739 32.6582 32.8886 33.1429 33.2300 33.4667 33.6293 33.6561 34.1233 34.2485 34.5661 34.7085 34.9755 35.6162 36.0413 36.3547 37.1054 37.9135 38.5916 39.5650 39.6277 40.2885 40.4362 46.4915 46.9482 47.0446 47.1005 47.4553 47.6842 47.8723 47.9156 47.9744 48.0633 48.1322 48.1397 48.1633 48.1968 48.2219 48.2540 48.2842 48.2936 48.3165 48.3437 48.3635 48.3810 48.4177 48.4383 48.4892 48.5204 48.5548 48.6025 48.6201 48.6345 48.7299 48.7649 48.8261 48.9043 49.0472 49.0953 49.2831 49.4421 49.7112 49.8456 49.9685 50.1410 51.3517 51.3930 51.8228 52.1461 52.3716 52.9212 53.1360 53.2142 53.4693 53.7394 53.8359 54.1534 54.2840 54.8480 55.1762 55.4186 55.7206 65.0917 67.8816 68.1922 68.4374 68.5959 68.9667 69.2122 69.3913 69.8720 70.0285 70.5369 71.2452 71.4925 72.2368 72.6828 73.1174 73.7621 74.0675 74.1427 74.6595 74.8799 74.9582 74.9940 75.3209 75.7076 75.8082 76.0796 76.3697 76.5242 79.2221 79.5585 686.9114 687.8352 688.4367 689.2323 691.5185 692.3316 692.7834 694.2168 694.8025 694.9213 696.0894 696.5962 696.8383 697.4537 698.9626 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912074 0.468061 0.476986 -0.892635 0.482821 -0.870254 0.465419 0.475794 0.472245 -0.914351 0.458168 -0.937787 0.467353 -0.898125 0.480763 0.476251 -0.922684 0.497070 0.494780 -0.905732 0.463136 0.463840 -0.891585 0.476293 0.502858 -0.895439 0.486180 0.475798 -0.947900 0.472050 0.471713 -0.938160 0.463150 0.467855 -0.909092 0.471823 0.463587 -0.948625 0.472580 0.467949 -0.898318 0.474621 0.462128 0.481396 0.459321 0.470776 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9121 0.5319 0.5230 8.8926 0.5172 8.8703 0.5346 0.5242 0.5278 8.9144 0.5418 8.9378 0.5326 8.8981 0.5192 0.5237 8.9227 0.5029 0.5052 8.9057 0.5369 0.5362 8.8916 0.5237 0.4971 8.8954 0.5138 0.5242 8.9479 0.5280 0.5283 8.9382 0.5369 0.5321 8.9091 0.5282 0.5364 8.9486 0.5274 0.5321 8.8983 0.5254 0.5379 0.5186 0.5407 0.5292 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9121 0.4681 0.4770 -0.8926 0.4828 -0.8703 0.4654 0.4758 0.4722 -0.9144 0.4582 -0.9378 0.4674 -0.8981 0.4808 0.4763 -0.9227 0.4971 0.4948 -0.9057 0.4631 0.4638 -0.8916 0.4763 0.5029 -0.8954 0.4862 0.4758 -0.9479 0.4720 0.4717 -0.9382 0.4631 0.4679 -0.9091 0.4718 0.4636 -0.9486 0.4726 0.4679 -0.8983 0.4746 0.4621 0.4814 0.4593 0.4708 1.6357 0.8028 0.7937 1.7063 0.7889 1.6804 0.7759 0.7586 0.7614 1.6304 0.7747 1.6579 0.8092 1.7000 0.7920 0.7592 1.6491 0.7798 0.7836 1.6416 0.7702 0.8055 1.7014 0.7936 0.7723 1.7046 0.7844 0.7590 1.6159 0.8009 0.8006 1.6284 0.8103 0.8036 1.6449 0.8001 0.7695 1.6150 0.7965 0.8109 1.7017 0.7589 0.7708 0.7944 0.8165 0.7669 1.6357 0.8028 0.7937 1.7063 0.7889 1.6804 0.7759 0.7586 0.7614 1.6304 0.7747 1.6579 0.8092 1.7000 0.7920 0.7592 1.6491 0.7798 0.7836 1.6416 0.7702 0.8055 1.7014 0.7936 0.7723 1.7046 0.7844 0.7590 1.6159 0.8009 0.8006 1.6284 0.8103 0.8036 1.6449 0.8001 0.7695 1.6150 0.7965 0.8109 1.7017 0.7589 0.7708 0.7944 0.8165 0.7669 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1718 0.7713 0.6530 0.6634 0.1391 0.1422 0.6463 0.6380 0.7566 0.1246 0.1449 0.7561 0.7632 0.1459 0.7754 0.1621 0.6409 0.1725 0.1648 0.6141 0.1427 0.1442 0.7566 0.7567 0.5278 0.5362 0.5186 0.2501 0.2471 0.7715 0.6782 0.1240 0.6472 0.1366 0.2515 0.6284 0.7567 0.1360 0.1519 0.6550 0.6581 0.1408 0.6644 0.6658 0.6628 0.7697 0.1817 0.6658 0.6364 0.7573 0.6104 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020086450 -1144.672582412170 0.99427 0.34751 1.34178 -1.12637 0.37931 -0.74706 3.20316 -0.67034 2.53282 2.96203 7.52889 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2465,1.5757,1.1688;-1.6965,-.0299,3.114;.1995,-.0907,1.8501;1.1747,1.2065,1.2524;1.7493,.8894,.5177;2.1122,4.4552,-.2401;1.4257,4.1049,.3381;1.7627,1.6315,1.8847;1.7439,5.283,-.5684;-2.4466,.453,3.5248;-2.034,1.1886,3.9879;-.4915,-.742,2.1001;-.0449,-1.5974,2.2966;-1.9231,-1.3754,-.0517;-1.4066,-1.0669,.738;-1.7042,-4.6059,.2398;-.526,2.0983,-2.1278;-.7614,2.3458,-1.1452;.4833,2.2979,-2.2297;.5234,-3.2382,2.445;.1085,-3.5782,3.2439;-.0149,-3.6019,1.715;-1.0163,-3.9329,.2313;-1.4697,-3.0743,.0837;-.6632,1.0668,-2.225;2.678,.3615,-.8373;2.3142,-.4181,-1.3221;3.6044,.1652,-.6646;-.882,-.3649,-2.3519;-1.3037,-.6863,-1.5233;-.0092,-.8166,-2.3764;1.9552,2.5874,-2.2509;2.0552,3.2983,-1.5793;2.323,1.7904,-1.8114;1.254,-4.0452,-1.2653;.4004,-4.057,-.7825;1.9183,-4.1361,-.5745;-.9658,2.6776,.2721;-.2293,2.1967,.702;-1.8007,2.2676,.6105;1.5458,-1.6021,-2.2526;1.9678,-1.709,-3.1116;-3.8447,2.3002,1.3747;1.4494,-2.519,-1.8799;-3.0095,1.189,2.0419;-2.8402,-1.1441,.1309; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1447.9432092707 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 2.336e-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 0.032 sec Total time needed 0.050 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2465,1.5757,1.1688;-1.6965,-.0299,3.114;.1995,-.0907,1.8501;1.1747,1.2065,1.2524;1.7493,.8894,.5177;2.1122,4.4552,-.2401;1.4257,4.1049,.3381;1.7627,1.6315,1.8847;1.7439,5.283,-.5684;-2.4466,.453,3.5248;-2.034,1.1886,3.9879;-.4915,-.742,2.1001;-.0449,-1.5974,2.2966;-1.9231,-1.3754,-.0517;-1.4066,-1.0669,.738;-1.7042,-4.6059,.2398;-.526,2.0983,-2.1278;-.7614,2.3458,-1.1452;.4833,2.2979,-2.2297;.5234,-3.2382,2.445;.1085,-3.5782,3.2439;-.0149,-3.6019,1.715;-1.0163,-3.9329,.2313;-1.4697,-3.0743,.0837;-.6632,1.0668,-2.225;2.678,.3615,-.8373;2.3142,-.4181,-1.3221;3.6044,.1652,-.6646;-.882,-.3649,-2.3519;-1.3037,-.6863,-1.5233;-.0092,-.8166,-2.3764;1.9552,2.5874,-2.2509;2.0552,3.2983,-1.5793;2.323,1.7904,-1.8114;1.254,-4.0452,-1.2653;.4004,-4.057,-.7825;1.9183,-4.1361,-.5745;-.9658,2.6776,.2721;-.2293,2.1967,.702;-1.8007,2.2676,.6105;1.5458,-1.6021,-2.2526;1.9678,-1.709,-3.1116;-3.8447,2.3002,1.3747;1.4494,-2.519,-1.8799;-3.0095,1.189,2.0419;-2.8402,-1.1441,.1309; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3295 GEPOL Volume 1733.8789 GEPOL Surface-area 1366.2768 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79158702 1447.94320927 -2592.73479629 -4446.56287920 1853.82808291 -0.16987540 -2282.27255009 1137.48096307 2.00642703 74.999976402162 74.999976402162 149.999952804323 -75.208046952380 -6.718224638463 -81.926271590844 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0932 -530.5725 -530.5642 -530.5469 -530.5318 -530.5283 -530.5011 -530.2577 -530.2326 -530.1977 -530.1947 -530.1920 -530.1892 -530.1638 -530.0935 -31.6040 -30.8348 -30.7103 -30.6400 -30.5738 -30.4126 -30.3832 -30.2753 -30.2365 -30.0948 -29.9981 -29.8794 -29.8596 -29.6935 -29.6253 -16.9407 -16.7688 -16.5866 -16.4917 -16.3884 -16.3027 -16.2554 -16.2226 -16.1708 -16.0919 -16.0532 -16.0413 -15.9927 -15.9782 -15.9244 -15.8263 -13.7208 -13.5329 -13.4378 -13.2820 -13.0079 -12.7444 -12.6775 -12.5435 -12.3213 -12.2328 -12.1277 -12.0839 -11.7831 -11.6843 -11.3940 -10.4963 -10.4333 -10.3887 -10.3690 -10.3240 -10.3056 -10.2109 -10.2056 -10.1874 -10.1537 -10.0946 -10.0647 -10.0280 -9.9621 2.4070 3.1810 3.5331 3.9642 4.3475 4.6097 4.9018 4.9870 5.1442 5.3517 5.5229 6.2300 6.4597 6.7210 7.1669 7.7321 7.8022 8.1852 8.4474 8.5396 8.9525 9.0068 9.2913 9.3604 9.5461 9.6686 9.8547 10.1260 10.2197 10.4801 10.7512 20.4069 21.2754 21.7513 22.0551 22.2295 22.6260 22.7758 22.9116 23.3507 23.3998 23.5708 23.7659 23.8299 24.2381 24.5257 24.7271 24.7984 24.9807 25.2371 25.5003 25.5671 25.8477 26.1454 26.1763 26.2524 26.4736 26.7736 26.9754 27.2518 27.4130 27.5783 27.6559 27.8768 28.0753 28.2831 28.3357 28.5565 28.7294 28.9223 29.5015 29.8430 30.1352 30.3543 30.6794 31.0021 31.2299 31.2495 31.5795 31.6984 31.8430 31.9283 32.0586 32.1667 32.5686 32.6498 32.8759 33.1353 33.2174 33.4522 33.6222 33.6486 34.1163 34.2465 34.5595 34.6967 34.9688 35.6181 36.0352 36.3391 37.1009 37.8995 38.5871 39.5633 39.6247 40.2873 40.4223 46.4838 46.9404 47.0409 47.0970 47.4514 47.6835 47.8711 47.9126 47.9741 48.0634 48.1300 48.1384 48.1592 48.1949 48.2174 48.2516 48.2838 48.2935 48.3175 48.3416 48.3645 48.3796 48.4146 48.4376 48.4849 48.5185 48.5533 48.5996 48.6186 48.6334 48.7276 48.7614 48.8261 48.9005 49.0421 49.0906 49.2753 49.4424 49.7095 49.8387 49.9708 50.1370 51.3522 51.3895 51.8317 52.1469 52.3718 52.9216 53.1391 53.2197 53.4718 53.7463 53.8314 54.1641 54.2802 54.8531 55.1829 55.4231 55.7325 65.0719 67.8764 68.1897 68.4552 68.6098 68.9650 69.2091 69.4050 69.8707 70.0150 70.5254 71.2140 71.4424 72.2074 72.6562 73.1266 73.7597 74.0508 74.1652 74.6638 74.8659 74.9541 75.0421 75.3097 75.6716 75.7855 76.0366 76.3442 76.4989 79.2026 79.5600 686.9048 687.8248 688.4224 689.2373 691.5016 692.3291 692.7697 694.1969 694.7911 694.9498 696.0731 696.5808 696.8109 697.4235 698.9493 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912313 0.468246 0.476763 -0.892683 0.482513 -0.870505 0.465589 0.475610 0.472368 -0.914295 0.458274 -0.937517 0.467268 -0.897772 0.480464 0.476123 -0.922507 0.497317 0.494770 -0.905775 0.463100 0.463705 -0.891729 0.476272 0.503021 -0.895327 0.486042 0.475722 -0.947474 0.471875 0.471880 -0.938065 0.463130 0.467672 -0.909057 0.471659 0.463494 -0.948431 0.472296 0.468140 -0.898132 0.474703 0.462005 0.481291 0.459376 0.470895 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9123 0.5318 0.5232 8.8927 0.5175 8.8705 0.5344 0.5244 0.5276 8.9143 0.5417 8.9375 0.5327 8.8978 0.5195 0.5239 8.9225 0.5027 0.5052 8.9058 0.5369 0.5363 8.8917 0.5237 0.4970 8.8953 0.5140 0.5243 8.9475 0.5281 0.5281 8.9381 0.5369 0.5323 8.9091 0.5283 0.5365 8.9484 0.5277 0.5319 8.8981 0.5253 0.5380 0.5187 0.5406 0.5291 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9123 0.4682 0.4768 -0.8927 0.4825 -0.8705 0.4656 0.4756 0.4724 -0.9143 0.4583 -0.9375 0.4673 -0.8978 0.4805 0.4761 -0.9225 0.4973 0.4948 -0.9058 0.4631 0.4637 -0.8917 0.4763 0.5030 -0.8953 0.4860 0.4757 -0.9475 0.4719 0.4719 -0.9381 0.4631 0.4677 -0.9091 0.4717 0.4635 -0.9484 0.4723 0.4681 -0.8981 0.4747 0.4620 0.4813 0.4594 0.4709 1.6354 0.8026 0.7939 1.7057 0.7893 1.6801 0.7757 0.7587 0.7613 1.6307 0.7746 1.6581 0.8093 1.7003 0.7925 0.7593 1.6494 0.7795 0.7838 1.6413 0.7702 0.8056 1.7011 0.7936 0.7721 1.7046 0.7845 0.7590 1.6165 0.8010 0.8004 1.6285 0.8102 0.8037 1.6448 0.8003 0.7696 1.6150 0.7967 0.8107 1.7019 0.7588 0.7709 0.7945 0.8165 0.7667 1.6354 0.8026 0.7939 1.7057 0.7893 1.6801 0.7757 0.7587 0.7613 1.6307 0.7746 1.6581 0.8093 1.7003 0.7925 0.7593 1.6494 0.7795 0.7838 1.6413 0.7702 0.8056 1.7011 0.7936 0.7721 1.7046 0.7845 0.7590 1.6165 0.8010 0.8004 1.6285 0.8102 0.8037 1.6448 0.8003 0.7696 1.6150 0.7967 0.8107 1.7019 0.7588 0.7709 0.7945 0.8165 0.7667 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1721 0.7714 0.6524 0.6631 0.1393 0.1419 0.6470 0.6386 0.7568 0.1238 0.1448 0.7560 0.7631 0.1458 0.7752 0.1628 0.6416 0.1715 0.1642 0.6155 0.1427 0.1433 0.7566 0.7569 0.5277 0.5367 0.5186 0.2498 0.2468 0.7716 0.6786 0.1238 0.6472 0.1364 0.2513 0.6289 0.7568 0.1357 0.1515 0.6561 0.6579 0.1409 0.6645 0.6663 0.6631 0.7698 0.1812 0.6669 0.6360 0.7573 0.6111 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020062320 -1144.672599377590 0.99431 0.34342 1.33773 -1.12160 0.38453 -0.73707 3.20699 -0.67605 2.53094 2.95609 7.51378 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2465,1.5757,1.1688;-1.6965,-.0299,3.114;.1995,-.0907,1.8501;1.1747,1.2065,1.2524;1.7493,.8894,.5177;2.1122,4.4552,-.2401;1.4257,4.1049,.3381;1.7627,1.6315,1.8847;1.7439,5.283,-.5684;-2.4466,.453,3.5248;-2.034,1.1886,3.9879;-.4915,-.742,2.1001;-.0449,-1.5974,2.2966;-1.9231,-1.3754,-.0517;-1.4066,-1.0669,.738;-1.7042,-4.6059,.2398;-.526,2.0983,-2.1278;-.7614,2.3458,-1.1452;.4833,2.2979,-2.2297;.5234,-3.2382,2.445;.1085,-3.5782,3.2439;-.0149,-3.6019,1.715;-1.0163,-3.9329,.2313;-1.4697,-3.0743,.0837;-.6632,1.0668,-2.225;2.678,.3615,-.8373;2.3142,-.4181,-1.3221;3.6044,.1652,-.6646;-.882,-.3649,-2.3519;-1.3037,-.6863,-1.5233;-.0092,-.8166,-2.3764;1.9552,2.5874,-2.2509;2.0552,3.2983,-1.5793;2.323,1.7904,-1.8114;1.254,-4.0452,-1.2653;.4004,-4.057,-.7825;1.9183,-4.1361,-.5745;-.9658,2.6776,.2721;-.2293,2.1967,.702;-1.8007,2.2676,.6105;1.5458,-1.6021,-2.2526;1.9678,-1.709,-3.1116;-3.8447,2.3002,1.3747;1.4494,-2.519,-1.8799;-3.0095,1.189,2.0419;-2.8402,-1.1441,.1309; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1447.9432092707 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 2.336e-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 0.027 sec Total time needed 0.045 sec 1 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-3.2465,1.5757,1.1688;-1.6965,-.0299,3.114;.1995,-.0907,1.8501;1.1747,1.2065,1.2524;1.7493,.8894,.5177;2.1122,4.4552,-.2401;1.4257,4.1049,.3381;1.7627,1.6315,1.8847;1.7439,5.283,-.5684;-2.4466,.453,3.5248;-2.034,1.1886,3.9879;-.4915,-.742,2.1001;-.0449,-1.5974,2.2966;-1.9231,-1.3754,-.0517;-1.4066,-1.0669,.738;-1.7042,-4.6059,.2398;-.526,2.0983,-2.1278;-.7614,2.3458,-1.1452;.4833,2.2979,-2.2297;.5234,-3.2382,2.445;.1085,-3.5782,3.2439;-.0149,-3.6019,1.715;-1.0163,-3.9329,.2313;-1.4697,-3.0743,.0837;-.6632,1.0668,-2.225;2.678,.3615,-.8373;2.3142,-.4181,-1.3221;3.6044,.1652,-.6646;-.882,-.3649,-2.3519;-1.3037,-.6863,-1.5233;-.0092,-.8166,-2.3764;1.9552,2.5874,-2.2509;2.0552,3.2983,-1.5793;2.323,1.7904,-1.8114;1.254,-4.0452,-1.2653;.4004,-4.057,-.7825;1.9183,-4.1361,-.5745;-.9658,2.6776,.2721;-.2293,2.1967,.702;-1.8007,2.2676,.6105;1.5458,-1.6021,-2.2526;1.9678,-1.709,-3.1116;-3.8447,2.3002,1.3747;1.4494,-2.519,-1.8799;-3.0095,1.189,2.0419;-2.8402,-1.1441,.1309; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3295 GEPOL Volume 1733.8789 GEPOL Surface-area 1366.2768 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79155603 1447.94320927 -2592.73476530 -4446.56085504 1853.82608974 -0.16987414 -2282.27039996 1137.47884393 2.00642888 74.999976400540 74.999976400540 149.999952801079 -75.207987775064 -6.718222082598 -81.926209857663 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.0914 -530.5707 -530.5625 -530.5467 -530.5321 -530.5255 -530.4987 -530.2575 -530.2308 -530.1958 -530.1955 -530.1889 -530.1870 -530.1608 -530.0933 -31.6038 -30.8340 -30.7097 -30.6389 -30.5736 -30.4118 -30.3823 -30.2745 -30.2355 -30.0942 -29.9975 -29.8789 -29.8590 -29.6925 -29.6245 -16.9406 -16.7688 -16.5861 -16.4911 -16.3873 -16.3019 -16.2545 -16.2222 -16.1701 -16.0912 -16.0527 -16.0407 -15.9924 -15.9778 -15.9236 -15.8257 -13.7202 -13.5327 -13.4374 -13.2813 -13.0076 -12.7440 -12.6771 -12.5429 -12.3209 -12.2324 -12.1271 -12.0834 -11.7828 -11.6839 -11.3936 -10.4957 -10.4330 -10.3883 -10.3684 -10.3234 -10.3051 -10.2103 -10.2052 -10.1870 -10.1534 -10.0944 -10.0640 -10.0272 -9.9614 2.4073 3.1812 3.5335 3.9644 4.3478 4.6100 4.9021 4.9873 5.1445 5.3519 5.5231 6.2302 6.4602 6.7212 7.1672 7.7325 7.8026 8.1856 8.4479 8.5401 8.9528 9.0073 9.2917 9.3607 9.5466 9.6692 9.8554 10.1268 10.2202 10.4803 10.7515 20.4069 21.2754 21.7517 22.0554 22.2298 22.6263 22.7761 22.9118 23.3509 23.4001 23.5712 23.7663 23.8302 24.2385 24.5260 24.7273 24.7989 24.9812 25.2375 25.5006 25.5676 25.8480 26.1460 26.1767 26.2528 26.4737 26.7741 26.9757 27.2521 27.4135 27.5787 27.6562 27.8773 28.0759 28.2835 28.3361 28.5568 28.7298 28.9227 29.5018 29.8434 30.1357 30.3548 30.6799 31.0028 31.2304 31.2499 31.5801 31.6989 31.8437 31.9288 32.0589 32.1673 32.5691 32.6503 32.8764 33.1359 33.2181 33.4528 33.6228 33.6492 34.1169 34.2471 34.5600 34.6970 34.9693 35.6185 36.0356 36.3394 37.1014 37.8997 38.5877 39.5638 39.6251 40.2878 40.4230 46.4844 46.9405 47.0412 47.0972 47.4518 47.6839 47.8715 47.9129 47.9746 48.0638 48.1306 48.1389 48.1599 48.1954 48.2179 48.2520 48.2844 48.2940 48.3180 48.3420 48.3648 48.3801 48.4150 48.4379 48.4855 48.5191 48.5537 48.6002 48.6189 48.6338 48.7283 48.7619 48.8264 48.9009 49.0426 49.0913 49.2757 49.4426 49.7100 49.8390 49.9709 50.1374 51.3526 51.3900 51.8322 52.1473 52.3723 52.9220 53.1395 53.2202 53.4720 53.7466 53.8319 54.1645 54.2806 54.8534 55.1834 55.4236 55.7332 65.0720 67.8769 68.1901 68.4557 68.6103 68.9657 69.2098 69.4056 69.8712 70.0154 70.5254 71.2146 71.4432 72.2081 72.6564 73.1271 73.7602 74.0512 74.1657 74.6640 74.8663 74.9544 75.0426 75.3103 75.6723 75.7859 76.0373 76.3449 76.4996 79.2026 79.5601 686.9059 687.8259 688.4238 689.2388 691.5029 692.3302 692.7711 694.1985 694.7917 694.9510 696.0744 696.5814 696.8126 697.4255 698.9507 1.0000000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.912288 0.468256 0.476738 -0.892650 0.482489 -0.870476 0.465592 0.475599 0.472334 -0.914300 0.458280 -0.937484 0.467252 -0.897718 0.480440 0.476115 -0.922473 0.497308 0.494764 -0.905751 0.463082 0.463693 -0.891734 0.476270 0.503020 -0.895315 0.486030 0.475711 -0.947423 0.471851 0.471867 -0.938068 0.463130 0.467666 -0.909052 0.471654 0.463481 -0.948404 0.472260 0.468138 -0.898085 0.474690 0.461991 0.481279 0.459369 0.470874 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H 8.9123 0.5317 0.5233 8.8926 0.5175 8.8705 0.5344 0.5244 0.5277 8.9143 0.5417 8.9375 0.5327 8.8977 0.5196 0.5239 8.9225 0.5027 0.5052 8.9058 0.5369 0.5363 8.8917 0.5237 0.4970 8.8953 0.5140 0.5243 8.9474 0.5281 0.5281 8.9381 0.5369 0.5323 8.9091 0.5283 0.5365 8.9484 0.5277 0.5319 8.8981 0.5253 0.5380 0.5187 0.5406 0.5291 8.0000 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 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9123 0.4683 0.4767 -0.8926 0.4825 -0.8705 0.4656 0.4756 0.4723 -0.9143 0.4583 -0.9375 0.4673 -0.8977 0.4804 0.4761 -0.9225 0.4973 0.4948 -0.9058 0.4631 0.4637 -0.8917 0.4763 0.5030 -0.8953 0.4860 0.4757 -0.9474 0.4719 0.4719 -0.9381 0.4631 0.4677 -0.9091 0.4717 0.4635 -0.9484 0.4723 0.4681 -0.8981 0.4747 0.4620 0.4813 0.4594 0.4709 1.6354 0.8026 0.7940 1.7058 0.7893 1.6801 0.7757 0.7588 0.7613 1.6307 0.7746 1.6581 0.8093 1.7003 0.7925 0.7593 1.6494 0.7796 0.7838 1.6413 0.7703 0.8057 1.7010 0.7936 0.7721 1.7046 0.7845 0.7590 1.6165 0.8010 0.8005 1.6285 0.8102 0.8037 1.6448 0.8003 0.7696 1.6151 0.7968 0.8108 1.7020 0.7589 0.7709 0.7946 0.8165 0.7668 1.6354 0.8026 0.7940 1.7058 0.7893 1.6801 0.7757 0.7588 0.7613 1.6307 0.7746 1.6581 0.8093 1.7003 0.7925 0.7593 1.6494 0.7796 0.7838 1.6413 0.7703 0.8057 1.7010 0.7936 0.7721 1.7046 0.7845 0.7590 1.6165 0.8010 0.8005 1.6285 0.8102 0.8037 1.6448 0.8003 0.7696 1.6151 0.7968 0.8108 1.7020 0.7589 0.7709 0.7946 0.8165 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1721 0.7714 0.6524 0.6631 0.1393 0.1419 0.6470 0.6387 0.7568 0.1238 0.1447 0.7560 0.7631 0.1458 0.7752 0.1629 0.6416 0.1715 0.1642 0.6156 0.1427 0.1433 0.7567 0.7569 0.5277 0.5367 0.5186 0.2498 0.2467 0.7716 0.6786 0.1238 0.6472 0.1364 0.2513 0.6290 0.7568 0.1357 0.1515 0.6562 0.6579 0.1409 0.6645 0.6664 0.6631 0.7698 0.1812 0.6669 0.6360 0.7573 0.6111 0 39 0 42 0 44 1 9 1 11 2 3 2 11 3 4 3 7 3 38 4 25 5 6 5 8 5 32 9 10 9 44 11 12 11 14 12 19 13 14 13 23 13 29 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 21 22 22 23 22 35 24 28 25 26 25 27 25 33 26 40 28 29 28 30 30 40 31 32 31 33 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.020062320 -1144.672568382227 0.99431 0.34328 1.33759 -1.12160 0.38459 -0.73701 3.20699 -0.67616 2.53083 2.95591 7.51334