neal054_d.res in P2(1) 221 Parameters refined in final cycle N value esd shift/esd parameter 1 0.57939 0.00251 0.000 OSF 2 1.07196 0.00009 0.000 x I1 3 0.20812 0.00005 0.000 y I1 4 -0.02950 0.00004 0.000 z I1 5 0.04176 0.00046 0.000 U11 I1 6 0.03809 0.00047 0.000 U22 I1 7 0.02669 0.00040 0.000 U33 I1 8 -0.00942 0.00034 0.000 U23 I1 9 0.00154 0.00026 0.000 U13 I1 10 0.00789 0.00040 0.000 U12 I1 11 0.59812 0.00115 0.000 x O3 12 0.42744 0.00059 0.000 y O3 13 0.56120 0.00053 0.000 z O3 14 0.02070 0.00375 0.000 U11 O3 15 0.01431 0.00362 0.000 U22 O3 16 0.02327 0.00377 0.000 U33 O3 17 -0.00211 0.00285 0.000 U23 O3 18 0.00588 0.00279 0.000 U13 O3 19 0.00671 0.00294 0.000 U12 O3 20 0.07755 0.00135 0.000 x N1 21 0.76993 0.00087 0.000 y N1 22 0.48961 0.00077 0.000 z N1 23 0.01987 0.00546 0.000 U11 N1 24 0.01365 0.00512 0.000 U22 N1 25 0.02591 0.00480 0.000 U33 N1 26 -0.00586 0.00388 0.000 U23 N1 27 0.00580 0.00382 0.000 U13 N1 28 -0.00092 0.00324 0.000 U12 N1 29 -0.00697 0.00115 0.000 x O1 30 0.58851 0.00064 0.000 y O1 31 0.43809 0.00062 0.000 z O1 32 0.01902 0.00359 0.000 U11 O1 33 0.02164 0.00399 0.000 U22 O1 34 0.04281 0.00458 0.000 U33 O1 35 -0.00757 0.00341 0.000 U23 O1 36 0.00253 0.00340 0.000 U13 O1 37 -0.00170 0.00318 0.000 U12 O1 38 0.44227 0.00111 0.000 x O2 39 0.59315 0.00058 0.000 y O2 40 0.60556 0.00055 0.000 z O2 41 0.02683 0.00375 0.000 U11 O2 42 0.01394 0.00340 0.000 U22 O2 43 0.01959 0.00363 0.000 U33 O2 44 -0.00156 0.00277 0.000 U23 O2 45 0.00375 0.00286 0.000 U13 O2 46 0.00562 0.00294 0.000 U12 O2 47 0.47989 0.00128 0.000 x O4 48 0.55059 0.00067 0.000 y O4 49 0.16913 0.00058 0.000 z O4 50 0.03164 0.00423 0.000 U11 O4 51 0.03541 0.00459 0.000 U22 O4 52 0.01580 0.00365 0.000 U33 O4 53 -0.00422 0.00313 0.000 U23 O4 54 0.00287 0.00301 0.000 U13 O4 55 0.00112 0.00346 0.000 U12 O4 56 0.52188 0.00167 0.000 x C5 57 0.58775 0.00086 0.000 y C5 58 0.27369 0.00073 0.000 z C5 59 0.02899 0.00559 0.000 U11 C5 60 0.01857 0.00497 0.000 U22 C5 61 0.01372 0.00494 0.000 U33 C5 62 0.00057 0.00384 0.000 U23 C5 63 0.00520 0.00398 0.000 U13 C5 64 -0.00835 0.00424 0.000 U12 C5 65 0.33709 0.00164 0.000 x C4 66 0.66248 0.00093 0.000 y C4 67 0.29423 0.00081 0.000 z C4 68 0.02192 0.00511 0.000 U11 C4 69 0.02418 0.00499 0.000 U22 C4 70 0.02134 0.00534 0.000 U33 C4 71 -0.00059 0.00391 0.000 U23 C4 72 -0.00289 0.00405 0.000 U13 C4 73 0.00111 0.00413 0.000 U12 C4 74 0.45372 0.00184 0.000 x C8 75 0.56479 0.00089 0.000 y C8 76 0.71648 0.00077 0.000 z C8 77 0.03464 0.00608 0.000 U11 C8 78 0.02671 0.00581 0.000 U22 C8 79 0.01434 0.00504 0.000 U33 C8 80 -0.00684 0.00400 0.000 U23 C8 81 0.00634 0.00428 0.000 U13 C8 82 -0.00154 0.00463 0.000 U12 C8 83 0.68293 0.00208 0.000 x C9 84 0.54493 0.00105 0.000 y C9 85 0.76324 0.00094 0.000 z C9 86 0.04117 0.00699 0.000 U11 C9 87 0.03005 0.00660 0.000 U22 C9 88 0.02599 0.00597 0.000 U33 C9 89 -0.00302 0.00479 0.000 U23 C9 90 -0.00129 0.00507 0.000 U13 C9 91 -0.00120 0.00540 0.000 U12 C9 92 0.00000 0.08696 0.000 tors H9A 93 0.35823 0.00252 0.000 x C11 94 0.67004 0.00108 0.000 y C11 95 0.75923 0.00101 0.000 z C11 96 0.06491 0.00885 0.000 U11 C11 97 0.03611 0.00749 0.000 U22 C11 98 0.03382 0.00699 0.000 U33 C11 99 -0.00971 0.00496 0.000 U23 C11 100 0.01445 0.00627 0.000 U13 C11 101 0.01220 0.00591 0.000 U12 C11 102 0.00000 0.09902 0.000 tors H11A 103 0.44911 0.00135 0.000 x N2 104 0.55151 0.00069 0.000 y N2 105 0.44105 0.00064 0.000 z N2 106 0.01624 0.00432 0.000 U11 N2 107 0.01825 0.00451 0.000 U22 N2 108 0.01594 0.00411 0.000 U33 N2 109 -0.00285 0.00322 0.000 U23 N2 110 0.00621 0.00322 0.000 U13 N2 111 0.00246 0.00353 0.000 U12 N2 112 0.50458 0.00152 0.000 x C7 113 0.51720 0.00080 0.000 y C7 114 0.53916 0.00073 0.000 z C7 115 0.00814 0.00425 0.000 U11 C7 116 0.01084 0.00473 0.000 U22 C7 117 0.02445 0.00555 0.000 U33 C7 118 -0.00855 0.00395 0.000 U23 C7 119 0.00383 0.00352 0.000 U13 C7 120 -0.00467 0.00394 0.000 U12 C7 121 0.83071 0.00182 0.000 x C16 122 0.45691 0.00094 0.000 y C16 123 0.17593 0.00086 0.000 z C16 124 0.02618 0.00564 0.000 U11 C16 125 0.02791 0.00613 0.000 U22 C16 126 0.02274 0.00551 0.000 U33 C16 127 -0.00722 0.00426 0.000 U23 C16 128 0.00537 0.00444 0.000 U13 C16 129 -0.00735 0.00458 0.000 U12 C16 130 0.30928 0.00204 0.000 x C10 131 0.46070 0.00109 0.000 y C10 132 0.72988 0.00092 0.000 z C10 133 0.03148 0.00609 0.000 U11 C10 134 0.04035 0.00723 0.000 U22 C10 135 0.02529 0.00587 0.000 U33 C10 136 0.00414 0.00503 0.000 U23 C10 137 0.01532 0.00488 0.000 U13 C10 138 0.00448 0.00544 0.000 U12 C10 139 0.00000 0.08835 0.000 tors H10A 140 0.11983 0.00170 0.000 x C2 141 0.66949 0.00083 0.000 y C2 142 0.44973 0.00087 0.000 z C2 143 0.01256 0.00453 0.000 U11 C2 144 0.01051 0.00506 0.000 U22 C2 145 0.02829 0.00517 0.000 U33 C2 146 0.00374 0.00389 0.000 U23 C2 147 -0.00011 0.00436 0.000 U13 C2 148 -0.00552 0.00364 0.000 U12 C2 149 0.54802 0.00205 0.000 x C12 150 0.42431 0.00100 0.000 y C12 151 0.03778 0.00084 0.000 z C12 152 0.04105 0.00696 0.000 U11 C12 153 0.03305 0.00594 0.000 U22 C12 154 0.01680 0.00536 0.000 U33 C12 155 0.00366 0.00462 0.000 U23 C12 156 -0.00022 0.00453 0.000 U13 C12 157 -0.00369 0.00535 0.000 U12 C12 158 0.88235 0.00180 0.000 x C14 159 0.33053 0.00105 0.000 y C14 160 0.03814 0.00085 0.000 z C14 161 0.02370 0.00545 0.000 U11 C14 162 0.02911 0.00646 0.000 U22 C14 163 0.03129 0.00659 0.000 U33 C14 164 -0.00163 0.00451 0.000 U23 C14 165 0.01111 0.00464 0.000 U13 C14 166 0.00647 0.00484 0.000 U12 C14 167 0.52482 0.00171 0.000 x C6 168 0.49490 0.00084 0.000 y C6 169 0.35317 0.00077 0.000 z C6 170 0.02334 0.00524 0.000 U11 C6 171 0.01541 0.00520 0.000 U22 C6 172 0.01852 0.00515 0.000 U33 C6 173 -0.00343 0.00379 0.000 U23 C6 174 0.01015 0.00414 0.000 U13 C6 175 0.00242 0.00415 0.000 U12 C6 176 0.67563 0.00184 0.000 x C13 177 0.34995 0.00099 0.000 y C13 178 -0.00662 0.00079 0.000 z C13 179 0.03525 0.00628 0.000 U11 C13 180 0.03397 0.00621 0.000 U22 C13 181 0.01463 0.00514 0.000 U33 C13 182 -0.00776 0.00441 0.000 U23 C13 183 0.00644 0.00435 0.000 U13 C13 184 -0.00328 0.00513 0.000 U12 C13 185 -0.12442 0.00192 0.000 x C1 186 0.79450 0.00103 0.000 y C1 187 0.52604 0.00105 0.000 z C1 188 0.01975 0.00557 0.000 U11 C1 189 0.01738 0.00561 0.000 U22 C1 190 0.06123 0.00885 0.000 U33 C1 191 0.00007 0.00493 0.000 U23 C1 192 0.01361 0.00515 0.000 U13 C1 193 0.00085 0.00471 0.000 U12 C1 194 0.00000 0.08684 0.000 tors H1A 195 0.96343 0.00180 0.000 x C15 196 0.38314 0.00091 0.000 y C15 197 0.13046 0.00082 0.000 z C15 198 0.02954 0.00582 0.000 U11 C15 199 0.02633 0.00568 0.000 U22 C15 200 0.02203 0.00540 0.000 U33 C15 201 0.00010 0.00412 0.000 U23 C15 202 0.00362 0.00437 0.000 U13 C15 203 -0.01002 0.00468 0.000 U12 C15 204 0.34695 0.00154 0.000 x C3 205 0.66144 0.00082 0.000 y C3 206 0.41329 0.00078 0.000 z C3 207 0.01426 0.00463 0.000 U11 C3 208 0.01129 0.00429 0.000 U22 C3 209 0.02655 0.00566 0.000 U33 C3 210 -0.00253 0.00374 0.000 U23 C3 211 0.00026 0.00393 0.000 U13 C3 212 0.00124 0.00377 0.000 U12 C3 213 0.62559 0.00171 0.000 x C17 214 0.47867 0.00091 0.000 y C17 215 0.13271 0.00079 0.000 z C17 216 0.02945 0.00560 0.000 U11 C17 217 0.02366 0.00518 0.000 U22 C17 218 0.01567 0.00476 0.000 U33 C17 219 -0.00096 0.00404 0.000 U23 C17 220 0.00534 0.00425 0.000 U13 C17 221 -0.00238 0.00464 0.000 U12 C17 24531 Correlation matrix elements follow as upper triangular matrix 1.00000 0.01895-0.00051 0.00775 0.60758 0.59077 0.58424-0.05283 0.09964 0.03498 -0.01144-0.00177 0.00866 0.06735 0.08666 0.05656 0.01732 0.02327-0.00165-0.01596 0.00303-0.04730 0.04713 0.02557 0.05875-0.01522 0.01158 0.00027 0.02229 0.00177 0.02436 0.09135 0.05861 0.05728 0.02409 0.02733-0.01197 0.00337-0.00690 0.01138 0.05703 0.08525 0.08193 0.00828 0.01473 0.02645-0.01716-0.00087 0.01280 0.05996 0.05308 0.06335-0.00049 0.00710 0.00214-0.02850-0.00288 0.01540 0.03427 0.06056 0.04907 0.00657 0.01404 0.00150 0.01061 0.00661-0.00824 0.06412 0.05823 0.05554 0.00879-0.00788-0.00956 0.02318 0.00625 0.01173 0.04242 0.06667 0.04670 0.01180 0.01154 0.00234-0.02263 0.01604 0.01889 0.05279 0.01882 0.03327-0.01119 0.00947 -0.01183-0.00541 0.04775 0.00581 0.00121 0.03639 0.04269 0.03290 0.01078 0.01691 -0.00299-0.02070-0.01619 0.01100-0.02706 0.05460 0.05932 0.03984-0.01027-0.00626 0.00149-0.01188-0.01588 0.01211 0.06227 0.04524 0.04308 0.00628 0.01948 0.00225 -0.02691-0.01517 0.01386 0.04543 0.04491 0.04041-0.00124 0.00633-0.00666 0.00654 0.01840 0.01499 0.04005 0.02938 0.03397-0.01653 0.02645-0.01051 0.01976-0.01016 0.02217 0.04042 0.04642 0.06551 0.05683-0.00994-0.01335-0.03724 0.00055 0.00143 -0.00361 0.03449 0.04660 0.04624-0.00471 0.00337-0.00859 0.02187 0.01287-0.00526 0.07349 0.00563 0.02933-0.03685 0.02070 0.03481 0.00450 0.00418 0.00578 0.03420 0.05839 0.05528-0.00662 0.03200-0.02212-0.02635-0.01209-0.00472 0.02795 0.04903 0.06480-0.01460 0.00971 0.01881 0.00738-0.00907 0.02209 0.03269 0.02735 0.02416 0.01928-0.00428-0.00127 0.01013 0.03002 0.01212 0.00191 0.03906 0.02999 0.04804 -0.00211-0.00094 0.01038 0.00953-0.02279 0.02923 0.05260 0.08774 0.03223-0.01173 0.01785-0.00798 0.00450-0.02679 0.01099 0.04651 0.04461 0.04733-0.01001 0.00123 -0.00399 1.00000 0.02113 0.04787 0.02159-0.00193 0.01509-0.00753-0.01160-0.03259 -0.00139-0.02214-0.02432 0.00482 0.00866 0.00663 0.00667 0.02240-0.00778 0.02223 -0.04537 0.01374 0.03353-0.01698 0.01274 0.00508 0.00959-0.01286-0.00946 0.00357 -0.03635 0.00773-0.00742 0.00361-0.01666-0.01655-0.01141-0.03017-0.01022-0.00880 -0.02903 0.01643-0.00159-0.01878 0.00216-0.03928-0.01270 0.01012-0.00872 0.01254 0.00578-0.01732-0.00287-0.04160-0.01974 0.02501-0.00739 0.00518 0.01921 0.00660 0.01107-0.01451 0.05262-0.01182-0.06204-0.00917-0.02519-0.05563 0.02263-0.00841 0.00564-0.03584 0.01227 0.02195 0.01855-0.01689 0.04260-0.00417 0.00547-0.02876 0.02937 0.00945-0.02574 0.00653 0.00989 0.02670-0.01692 0.00528 0.00904 0.01975 0.01047 0.04133 0.01239-0.00550 0.04067 0.04023 0.00313 0.01074 0.03240 0.04054 0.05703 0.05777 0.00584-0.01948 0.00455 0.01224 0.00944-0.00620 0.01633-0.00148 0.01958 0.00193-0.02112-0.00228 0.01744-0.03712 0.00285 0.01450-0.02082 0.02365 -0.03177-0.01357-0.01336 0.03782-0.00550-0.02527 0.01705-0.01233-0.02904-0.00211 -0.01663-0.00817-0.02396-0.00081 0.00374-0.00174-0.00827 0.02262-0.02888-0.01333 -0.01299 0.01496-0.04143 0.02892 0.00044-0.01326-0.00185-0.00398-0.05995 0.00716 -0.02952-0.01339-0.01721-0.00109 0.01412-0.02238 0.05538 0.10064-0.02453 0.06619 -0.01107-0.01560 0.03429 0.02482 0.02556 0.00801 0.02202-0.02374 0.01000-0.00227 -0.00263 0.01043-0.00509-0.02316 0.02907 0.03549-0.03041-0.00950 0.00494-0.01807 0.00605 0.00696 0.02335-0.00936 0.02395-0.03006-0.01224-0.02611 0.02728 0.01277 0.02507 0.01131 0.03275 0.01107 0.02308-0.02454 0.01222-0.03312-0.01152 0.01908 0.00739 0.00385-0.01990-0.02851-0.03151-0.04650-0.03912-0.00877 0.00822 0.02074 0.02898-0.00300 0.02991 0.01693-0.01700 0.01863-0.00292-0.01396-0.01528 0.00071 0.00509 1.00000-0.03400 0.00387-0.01120-0.00041 0.01063-0.00395-0.01210-0.00550 -0.00821 0.00415-0.00052-0.02117 0.01134 0.00637-0.00137 0.00523 0.00552-0.01574 -0.00927-0.01228 0.00721-0.00247 0.01448 0.00773 0.01057 0.01089-0.00905 0.01041 -0.00242-0.01742 0.00239 0.01046 0.00512 0.00524 0.00052-0.00744 0.00129-0.00100 0.00452-0.00342 0.01110 0.00505 0.01291-0.00775-0.03828 0.00800 0.00013 0.00712 -0.00278-0.00021 0.00614-0.00287 0.00640-0.01557-0.00009 0.00522-0.01328-0.01313 0.01175 0.00008-0.00905 0.00468 0.00859 0.00156-0.00507-0.01875-0.00260 0.00951 0.00342-0.01249 0.00068 0.00523 0.00123-0.00102 0.00861 0.00114 0.00710 0.00292 -0.00640 0.01102-0.03867 0.00477-0.00146 0.01544-0.00706 0.00105 0.01026-0.00679 0.01302-0.01163-0.01314 0.01033-0.00962-0.00997 0.00435-0.01263-0.00131-0.01606 -0.00301-0.00005-0.00155 0.01356 0.01008-0.02193-0.00395 0.00419 0.00798-0.01620 0.00118-0.00592-0.00543-0.00175 0.01160-0.00271 0.00049-0.01038-0.00298 0.00892 -0.01005 0.00312 0.00151-0.00612 0.00537-0.00984-0.00054-0.00184-0.01308-0.02476 0.00175 0.00774-0.01640-0.00844 0.00558-0.00890-0.00578 0.01587 0.02664-0.04424 -0.02790-0.01550 0.05242-0.00356 0.00191 0.01593-0.00032 0.01147 0.00718 0.00215 -0.00128-0.00555 0.00244 0.00057 0.00518 0.00139 0.00236-0.02172-0.00318-0.00622 -0.01116 0.00173 0.00057 0.00567 0.00963-0.00231-0.02201 0.01266 0.00557 0.02067 -0.00760 0.01063-0.00505 0.00734-0.00096 0.01600-0.01277 0.00224 0.02066-0.01379 -0.00411 0.00377-0.00033 0.00155-0.01519 0.00562-0.01150 0.00161 0.00313-0.01491 -0.00158 0.00376 0.00619 0.00693-0.00455 0.00500-0.00516-0.00584-0.00309-0.01531 -0.01379 0.00173 0.01198 0.00585-0.00802-0.00821 0.02283 0.00071 0.00286-0.00249 0.00905 0.00195 0.00816-0.00060 0.00180 0.00690-0.00735 0.00680-0.00291-0.00212 1.00000 0.00416 0.00261-0.01676 0.01061 0.01359-0.00336-0.04277-0.00115-0.02744 0.00648 0.00920 0.01498 0.02648 0.01169 0.00928-0.01017 0.02623 0.06904 0.01176 -0.01156 0.01527-0.00576 0.01965-0.00650-0.04300 0.04433-0.02773-0.02670-0.00752 0.08206-0.01320 0.01523-0.00584 0.00667 0.01976 0.00715-0.00255 0.00632-0.00929 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