Gaussian 16 26-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 71 71 (5D, 7F) def2SVP 559.2707999999999 0 1 AuxInfo=1/0/N:9,10,20,22,8,11,18,2,21,3,7,6,17,5,19,4,12;52,56,68,60,64,50,49,51,48,47;40,39,32,30,31,28,29,27,38,45;46/E:;(1,2,3,4,5)(6,7,8,9,10);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15-1,17.1;6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:71HC3C3NC3C3C3C3C3C3C3O1HHHHC3C3NC3C3C3HHHHC3C3C3C3C3C3HHHHHC3CCHHHHORhC3CC3C3C3CHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s6s10;s5;s11;s10;s9;s8;s4;s17;s17;s18;s19;s20s21;s18;s20;s21;s22;;s27;s27;s28;s29;s30s31;s28;s29;s30;s31;s32;s27;s38;s39;s39;s39;s40;s40;s38;s3s19s40s45;;s46s47;s48;s49;s47s50;s50;s52;s52;s52;s49;s56;s56;s56;s48;s60;s60;s60;s47;s64;s64;s64;s51;s68;s68;s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=TS4-irc.log nprocshared=12 mem=16GB # b3lyp/Def2SVP em=gd3bj IRC=(CalcFC,LQA,maxpoints=100) 1/10=4,18=10,26=3,38=1,42=100,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=10,26=3,42=100,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/18=10,26=3,42=100,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Transition State IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C33H33N2O2Rh Framework group C1[X(C33H33N2O2Rh)] Deg. of freedom 207 Full point group C1 NOp 1 71 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559.2707999999999 AuxInfo=1/0/N:9,10,20,22,8,11,18,2,21,3,7,6,17,5,19,4,12;52,56,68,60,64,50,49,51,48,47;40,39,32,30,31,28,29,27,38,45;46/E:;(1,2,3,4,5)(6,7,8,9,10);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15-1,17.1;6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:71HC3C3NC3C3C3C3C3C3C3O1HHHHC3C3NC3C3C3HHHHC3C3C3C3C3C3HHHHHC3CCHHHHORhC3CC3C3C3CHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s6s10;s5;s11;s10;s9;s8;s4;s17;s17;s18;s19;s20s21;s18;s20;s21;s22;;s27;s27;s28;s29;s30s31;s28;s29;s30;s31;s32;s27;s38;s39;s39;s39;s40;s40;s38;s3s19s40s45;;s46s47;s48;s49;s47s50;s50;s52;s52;s52;s49;s56;s56;s56;s48;s60;s60;s60;s47;s64;s64;s64;s51;s68;s68;s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1207244 0.0864645 0.0654149 -10.28798 -10.28529 -10.24908 -10.24616 -10.22441 -10.22256 -10.22163 -10.22056 -10.21809 -10.21775 -10.21597 -10.21556 -10.21275 -10.21068 -10.20610 -10.19284 -10.18541 -10.18068 -10.17793 -10.17763 -10.17430 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-0.20431 -0.16961 -0.15987 -0.09348 -0.05937 -0.04471 -0.03633 -0.03480 -0.01647 -0.00941 0.00647 0.02459 0.02573 0.04007 0.04692 0.05660 0.06064 0.06380 0.06720 0.07286 0.07877 0.08059 0.08850 0.09006 0.09386 0.09778 0.10441 0.10701 0.10885 0.11221 0.11530 0.12068 0.12149 0.12823 0.13197 0.13570 0.14212 0.14596 0.14753 0.15200 0.15463 0.15869 0.16089 0.16370 0.16801 0.16845 0.18086 0.18408 0.18885 0.19107 0.19477 0.19799 0.20450 0.20547 0.21053 0.21257 0.21866 0.22133 0.22955 0.23418 0.23802 0.24069 0.24661 0.25475 0.26249 0.26516 0.27072 0.27339 0.27939 0.28014 0.28440 0.28899 0.29127 0.29246 0.29642 0.29776 0.30049 0.30936 0.31038 0.31602 0.32208 0.32997 0.33715 0.34335 0.34875 0.35588 0.36304 0.36999 0.37299 0.37554 0.38590 0.38925 0.39534 0.39558 0.39828 0.40591 0.41354 0.41867 0.41928 0.42302 0.42760 0.43590 0.43870 0.44400 0.44601 0.45014 0.45241 0.45675 0.45978 0.46431 0.46612 0.47197 0.47357 0.47918 0.48024 0.48289 0.48458 0.48714 0.48880 0.49109 0.49715 0.49791 0.50414 0.50934 0.51241 0.51608 0.52228 0.52572 0.53377 0.53670 0.53901 0.54331 0.54568 0.54718 0.55211 0.55500 0.56058 0.56265 0.56896 0.57544 0.57758 0.58176 0.58923 0.59133 0.59547 0.59586 0.59967 0.60409 0.61077 0.61265 0.61860 0.62147 0.62473 0.63006 0.63183 0.63475 0.63833 0.63979 0.64858 0.65107 0.65497 0.65685 0.65993 0.66192 0.66494 0.66811 0.67038 0.67164 0.67342 0.67549 0.68019 0.68045 0.68405 0.68671 0.68818 0.69156 0.69428 0.69556 0.69894 0.70048 0.70586 0.70915 0.70985 0.71408 0.71424 0.71901 0.72306 0.72523 0.72761 0.73161 0.73350 0.73797 0.74216 0.74572 0.74829 0.75091 0.75234 0.75658 0.75856 0.76202 0.76481 0.77118 0.77233 0.77502 0.77716 0.78101 0.78352 0.78534 0.79593 0.79737 0.80019 0.81140 0.81498 0.81911 0.82931 0.83123 0.83590 0.84301 0.84873 0.85495 0.86365 0.87099 0.88351 0.89024 0.89345 0.90362 0.90698 0.91731 0.92273 0.92944 0.93383 0.94593 0.94939 0.95388 0.96176 0.97561 0.98555 0.99645 1.00752 1.01318 1.01554 1.01951 1.03687 1.04424 1.05152 1.05472 1.05711 1.07047 1.08409 1.08872 1.10457 1.11468 1.12753 1.13862 1.15040 1.15608 1.16466 1.16638 1.17302 1.18434 1.19195 1.19442 1.19811 1.20267 1.21389 1.21765 1.22439 1.22539 1.23156 1.23764 1.24559 1.25196 1.25389 1.25821 1.26421 1.26897 1.27419 1.27654 1.28054 1.28712 1.29090 1.29394 1.30188 1.30647 1.30923 1.32017 1.32128 1.32766 1.33234 1.34973 1.35123 1.36644 1.37504 1.38501 1.39924 1.40526 1.41918 1.43461 1.44087 1.44663 1.45471 1.45826 1.47005 1.48903 1.50740 1.50791 1.52146 1.53387 1.54026 1.54972 1.55366 1.55470 1.56035 1.56254 1.56620 1.58003 1.58541 1.58964 1.59193 1.59974 1.61513 1.62079 1.62840 1.63101 1.63613 1.64230 1.64967 1.65513 1.67098 1.67594 1.67877 1.69363 1.69596 1.70331 1.70580 1.71097 1.71572 1.71869 1.72261 1.72557 1.72992 1.73179 1.73570 1.73840 1.74370 1.74590 1.74897 1.75347 1.75530 1.75825 1.76336 1.76476 1.77425 1.77604 1.78054 1.78855 1.79048 1.79464 1.79837 1.80447 1.80643 1.80919 1.81151 1.81502 1.81799 1.82281 1.82328 1.82700 1.83159 1.84004 1.84235 1.84685 1.85518 1.85622 1.86015 1.86103 1.86807 1.87219 1.87496 1.88486 1.88649 1.89359 1.89644 1.90488 1.91136 1.91594 1.92030 1.92368 1.92756 1.92940 1.93632 1.93847 1.94115 1.95328 1.95803 1.96042 1.96352 1.96533 1.97126 1.97297 1.97442 1.98806 1.99026 1.99592 1.99743 2.00564 2.01473 2.02134 2.03285 2.05104 2.05422 2.06017 2.06568 2.07329 2.07497 2.08492 2.08833 2.09225 2.09565 2.10113 2.11093 2.11327 2.11535 2.11721 2.12311 2.12783 2.13121 2.13954 2.14567 2.14794 2.15282 2.15383 2.16411 2.17121 2.18175 2.19293 2.19595 2.20042 2.20788 2.22481 2.22910 2.23386 2.24222 2.24855 2.25182 2.26026 2.26432 2.27025 2.27160 2.27492 2.27647 2.28338 2.28727 2.28744 2.30054 2.30246 2.31276 2.31708 2.32017 2.32203 2.32908 2.34009 2.34395 2.34790 2.35973 2.36692 2.38599 2.38997 2.39342 2.39616 2.40246 2.41029 2.41873 2.42672 2.43338 2.44067 2.44556 2.46135 2.46640 2.48675 2.49515 2.50832 2.50895 2.50969 2.51549 2.52289 2.52685 2.53172 2.53523 2.54184 2.55155 2.55661 2.56061 2.56619 2.58370 2.59387 2.59952 2.60691 2.61176 2.61478 2.61993 2.63340 2.64391 2.65146 2.66545 2.66839 2.67684 2.67816 2.68395 2.69614 2.70159 2.70586 2.70840 2.72371 2.72850 2.73369 2.74236 2.74451 2.74943 2.75035 2.75482 2.76190 2.77938 2.78014 2.79762 2.80793 2.82708 2.83148 2.84579 2.85082 2.85920 2.86622 2.87086 2.88698 2.90134 2.90946 2.92715 2.93088 2.93547 2.94256 2.95248 2.97212 2.97750 2.97953 2.98771 2.99033 2.99528 2.99701 3.01049 3.01680 3.02927 3.03083 3.04638 3.05449 3.06540 3.07291 3.08803 3.08892 3.10713 3.11342 3.12498 3.13947 3.14659 3.16613 3.19269 3.20384 3.22565 3.29315 3.30610 3.35835 3.41084 3.51919 3.61982 3.62934 3.65724 3.65997 3.69931 48.53893 Mulliken charges: 1 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 H C C N C C C C C C C O H H H H C C N C C C H H H H C C C C C C H H H H H C C C H H H H O Rh C C C C C C H H H C H H H C H H H C H H H 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-3197.3581 -2693.3400 -1906.9699 34.3036 92.2134 -95.0151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559.2707999999999 AuxInfo=1/0/N:9,10,20,22,8,11,18,2,21,3,7,6,17,5,19,4,12;52,56,68,60,64,50,49,51,48,47;40,39,32,30,31,28,29,27,38,45;46/E:;(1,2,3,4,5)(6,7,8,9,10);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15-1,17.1;6.3,7.3,8.3,9.3,10.3;1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:71HC3C3NC3C3C3C3C3C3C3O1HHHHC3C3NC3C3C3HHHHC3C3C3C3C3C3HHHHHC3CCHHHHORhC3CC3C3C3CHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s6s10;s5;s11;s10;s9;s8;s4;s17;s17;s18;s19;s20s21;s18;s20;s21;s22;;s27;s27;s28;s29;s30s31;s28;s29;s30;s31;s32;s27;s38;s39;s39;s39;s40;s40;s38;s3s19s40s45;;s46s47;s48;s49;s47s50;s50;s52;s52;s52;s49;s56;s56;s56;s48;s60;s60;s60;s47;s64;s64;s64;s51;s68;s68;s68;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1205883 0.0880302 0.0661580 def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T def2SVP (5D, 7F) 71 71 71 1.00e+00 60 T 18 -1647.00916416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 213 vectors produced by pass 0 Test12= 7.99D-14 1.00D-09 XBig12= 1.92D-01 1.63D-01. AX will form 72 AO Fock derivatives at one time. 210 vectors produced by pass 1 Test12= 7.99D-14 1.00D-09 XBig12= 5.76D-02 5.02D-02. 210 vectors produced by pass 2 Test12= 7.99D-14 1.00D-09 XBig12= 4.67D-04 3.58D-03. 210 vectors produced by pass 3 Test12= 7.99D-14 1.00D-09 XBig12= 2.93D-06 1.78D-04. 210 vectors produced by pass 4 Test12= 7.99D-14 1.00D-09 XBig12= 8.44D-09 7.27D-06. 180 vectors produced by pass 5 Test12= 7.99D-14 1.00D-09 XBig12= 1.32D-11 2.55D-07. 49 vectors produced by pass 6 Test12= 7.99D-14 1.00D-09 XBig12= 1.52D-14 8.45D-09. 10 vectors produced by pass 7 Test12= 7.99D-14 1.00D-09 XBig12= 3.70D-15 2.37D-09. 10 vectors produced by pass 8 Test12= 7.99D-14 1.00D-09 XBig12= 7.38D-15 8.84D-09. 2 vectors produced by pass 9 Test12= 7.99D-14 1.00D-09 XBig12= 7.17D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1304 with 216 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 920.168 76.063 899.076 -69.333 41.655 578.920 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 1 6 6 7 6 6 6 6 6 6 6 8 1 1 1 1 6 6 7 6 6 6 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 6 6 6 1 1 1 1 8 45 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000000105 0.000000082 -0.000000081 0.000000277 -0.000000662 -0.000000652 -0.000000697 0.000000649 0.000000104 0.000000492 -0.000000561 -0.000000485 0.000000580 0.000000042 -0.000000723 0.000000806 -0.000000344 -0.000000690 -0.000000374 0.000000361 -0.000000156 -0.000000289 -0.000000313 -0.000000774 0.000000964 0.000000500 -0.000000579 0.000000647 -0.000000588 -0.000001115 -0.000000297 0.000000667 -0.000000403 -0.000000719 -0.000000268 -0.000000645 0.000000236 -0.000000219 -0.000001035 0.000000225 -0.000000120 -0.000001072 0.000000464 -0.000000015 -0.000000775 0.000000475 -0.000000005 -0.000000416 -0.000000207 -0.000000214 -0.000000455 0.000000150 -0.000000494 -0.000000593 -0.000000031 -0.000000126 -0.000000171 -0.000000145 0.000000454 -0.000000213 -0.000000610 0.000000045 0.000000048 -0.000000560 -0.000000636 -0.000000325 -0.000000535 -0.000000416 -0.000000550 -0.000000353 -0.000000404 -0.000000519 -0.000000239 -0.000000176 0.000000065 -0.000000371 -0.000000213 -0.000000030 -0.000000155 0.000000250 0.000000208 -0.000000208 -0.000000385 0.000000154 0.000000249 -0.000000099 0.000000435 -0.000000477 0.000000216 0.000000528 -0.000000754 -0.000000141 0.000001070 -0.000000405 0.000000504 0.000000027 -0.000000229 -0.000000100 0.000000087 0.000000003 0.000000101 0.000000480 -0.000000280 -0.000000028 0.000000258 0.000000374 0.000000370 0.000000441 0.000000379 -0.000000116 0.000000635 0.000000089 -0.000000259 0.000000196 0.000000083 -0.000000332 -0.000000277 -0.000000609 -0.000000495 -0.000000112 -0.000000164 0.000000151 -0.000000032 -0.000000463 -0.000000199 -0.000000026 -0.000000403 -0.000000179 -0.000000049 -0.000000080 -0.000000045 -0.000000397 0.000000023 -0.000000235 0.000000183 -0.000000142 0.000000039 0.000000206 -0.000000036 -0.000000568 -0.000000341 -0.000000143 0.000000110 0.000000153 0.000000111 0.000000273 0.000000101 -0.000000054 -0.000000172 0.000000002 0.000000296 0.000000565 0.000001020 0.000001080 0.000000497 0.000001008 0.000000341 0.000000188 0.000000069 0.000000081 0.000000421 0.000000224 0.000000283 0.000000248 0.000000535 0.000000982 0.000000105 0.000000269 0.000000105 0.000000576 -0.000000372 0.000000194 0.000000013 0.000000205 0.000000468 0.000000214 -0.000000036 -0.000000348 0.000000166 0.000000249 0.000000128 -0.000000160 -0.000000074 0.000000547 0.000000193 0.000000170 0.000000334 0.000000158 0.000000096 0.000000020 -0.000000015 0.000000998 -0.000000308 0.000000143 0.000000355 -0.000000258 0.000000082 0.000000593 -0.000000265 0.000000297 0.000000315 -0.000000559 0.000000169 0.000000480 -0.000000045 0.000000183 0.000000821 0.000000306 0.000000314 0.000000567 0.000000124 -0.000000044 0.000000819 0.000001115 0.000000420 12 -1647.00932011 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.00977177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01048293 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01139812 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01244336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01352928 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01455994 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01544860 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01614055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01663451 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01697866 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -1647.01723066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01742560 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01751112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -1647.01760471 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01770794 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01784103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01789807 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01801395 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01815165 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01826064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01835992 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01844468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01854254 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01864360 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01874442 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01884276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01893893 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.01903318 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01912556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.01921600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01930444 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01939065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01947510 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01955761 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.01963937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01971937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.01979832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01987510 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01995013 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02002196 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02009189 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02016066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02022989 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02029688 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02036098 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02042279 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02048036 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.02053960 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02059169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02064811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02069813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02075247 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02080193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02085017 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02089899 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02094606 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02099100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02103087 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02107152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02111340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02115109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02118221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02121620 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02124870 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02128056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.02130251 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02131985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02133454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02135256 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02132847 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02136315 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.02136088 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02139987 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02141077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02142463 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02143624 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02144108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02146226 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02147810 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02148540 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02149052 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02148690 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.02148492 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02152205 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02151072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02152214 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02151361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02150756 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02149123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02148084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02146790 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02147440 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02150171 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02151682 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.02153420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02152910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02153341 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02153794 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.02153931 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 17 -1647.00932402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.00980265 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01058421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01162726 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -1647.01286910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01424252 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01569196 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01717703 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.01866861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02014482 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02158870 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02298711 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02432997 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02560975 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02682096 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02795999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.02902488 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03001527 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03093216 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03177763 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03255353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03325976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03387913 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03445196 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03497971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03550142 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03595762 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03637283 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03672861 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03707724 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03742357 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03773196 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03802103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03828416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03852839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03875529 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03895465 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03914669 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03931054 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03950200 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03966412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03982193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.03995619 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04009901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04024223 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.04038291 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04050642 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04058087 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04069094 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04083634 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04093233 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04090932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04107504 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04111564 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04106445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04125250 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04131060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04139344 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04151142 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04159945 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04153826 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04136022 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04152656 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04171439 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04170652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04174837 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04187457 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04185328 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04193021 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04207981 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04193181 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04211627 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04230787 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04214549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04250414 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04250021 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04233253 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04273798 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04299799 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04302348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04285820 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04314920 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04322034 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04336650 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04349507 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04306637 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04371974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04380049 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04374812 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04382062 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04330691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04377846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04415629 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04426392 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04433702 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04444018 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04446150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04440674 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1647.04455958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1647.04461069 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT1477625.300S 2022-01-28T02:25:38.000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 8 9 10 11 12 17 18 19 20 21 22 27 28 29 30 31 32 38 39 40 45 46 47 48 49 50 51 52 56 60 64 68 C C N C C C C C C C O C C N C C C C C C C C C C C C O Rh C C C C C C C C C C -0.130648 -0.029855 -0.213891 0.195208 -0.065160 0.181370 -0.091031 0.022560 -0.013824 -0.014836 -0.251213 0.204066 0.013530 -0.256109 0.082301 0.149437 -0.001491 0.065588 -0.040786 0.032778 0.022610 0.023994 0.036467 0.095112 0.152550 0.161270 -0.234021 0.032997 -0.129981 -0.250653 -0.089843 -0.119301 -0.103794 0.088230 0.136999 0.114014 0.130150 0.095206 -0.00000 -10.29586 -10.29133 -10.25096 -10.22535 -10.22489 -10.22032 -10.21829 -10.21811 -10.21676 -10.21445 -10.21221 -10.21182 -10.20980 -10.20278 -10.20074 -10.19422 -10.18968 -10.18931 -10.18747 -10.18558 -10.17717 -10.17117 -10.17056 -10.16540 -10.16405 -10.16224 -10.15977 -10.15056 -10.14997 -10.14860 -10.14643 -10.13620 -3.24302 -2.00138 -1.99124 -1.98345 -1.06748 -1.04156 -0.99743 -0.93864 -0.87388 -0.85489 -0.82896 -0.82138 -0.79664 -0.79114 -0.76527 -0.76335 -0.75838 -0.74862 -0.73572 -0.73327 -0.71754 -0.68519 -0.68088 -0.67969 -0.67111 -0.66370 -0.66092 -0.62846 -0.62465 -0.61674 -0.60716 -0.58504 -0.57758 -0.57358 -0.56832 -0.56354 -0.53685 -0.53514 -0.52088 -0.50421 -0.49714 -0.49086 -0.48946 -0.48233 -0.48007 -0.47804 -0.47155 -0.46948 -0.46541 -0.45911 -0.45310 -0.44650 -0.44180 -0.43828 -0.43276 -0.43071 -0.42989 -0.42371 -0.41832 -0.41493 -0.40678 -0.40304 -0.40156 -0.39882 -0.39526 -0.39183 -0.38808 -0.38335 -0.37955 -0.37841 -0.37426 -0.37179 -0.37169 -0.36986 -0.36864 -0.36593 -0.36401 -0.35902 -0.35456 -0.35088 -0.34760 -0.34438 -0.33442 -0.33130 -0.32608 -0.31303 -0.30909 -0.30479 -0.30008 -0.29677 -0.28596 -0.27978 -0.27415 -0.26565 -0.26256 -0.25619 -0.24920 -0.24761 -0.23172 -0.19749 -0.16505 -0.15790 -0.08755 -0.06561 -0.04760 -0.03268 -0.03125 -0.02339 -0.01568 -0.00886 0.00980 0.03466 0.03974 0.04734 0.05610 0.06380 0.06451 0.07254 0.07710 0.07828 0.08026 0.08285 0.08908 0.09491 0.09746 0.10295 0.10936 0.11298 0.11583 0.12090 0.12293 0.12416 0.13083 0.13466 0.13541 0.13939 0.14495 0.14688 0.14867 0.15314 0.15851 0.16169 0.16646 0.16810 0.16940 0.17619 0.18487 0.18718 0.19181 0.19837 0.20058 0.20862 0.21026 0.21134 0.21208 0.22056 0.22235 0.22983 0.23335 0.23917 0.24753 0.25142 0.25617 0.26308 0.26819 0.27394 0.27477 0.27694 0.28157 0.28330 0.28720 0.29057 0.29287 0.29476 0.29763 0.30466 0.30634 0.31201 0.31623 0.32844 0.33148 0.33540 0.33850 0.34566 0.35472 0.36154 0.36754 0.37126 0.37856 0.38553 0.39495 0.39737 0.40284 0.40818 0.40903 0.41260 0.41574 0.42067 0.42232 0.42694 0.42910 0.43284 0.43987 0.44321 0.44677 0.45270 0.45434 0.45552 0.45843 0.46072 0.46427 0.46913 0.47301 0.47513 0.47748 0.48260 0.48652 0.49080 0.49165 0.49397 0.49643 0.50022 0.50819 0.51513 0.51753 0.52002 0.52446 0.53319 0.53646 0.53960 0.54427 0.54684 0.55503 0.55878 0.55956 0.56188 0.56586 0.57203 0.58064 0.58189 0.58939 0.59114 0.59531 0.60057 0.60539 0.61047 0.61495 0.61747 0.61984 0.62323 0.62574 0.63015 0.63359 0.63755 0.64221 0.64315 0.64375 0.64781 0.65193 0.65408 0.65613 0.65934 0.65987 0.66194 0.66813 0.67050 0.67327 0.67456 0.67655 0.67783 0.68183 0.68289 0.68961 0.69211 0.69430 0.69618 0.69896 0.70118 0.70232 0.70540 0.70689 0.71580 0.71714 0.71974 0.72101 0.72472 0.72642 0.72777 0.72975 0.73346 0.73880 0.74102 0.74273 0.74711 0.75017 0.75615 0.75760 0.76175 0.76270 0.76887 0.77264 0.77443 0.78053 0.78149 0.78418 0.78829 0.79170 0.79392 0.79929 0.80345 0.80481 0.81263 0.82046 0.82626 0.83201 0.83431 0.83982 0.84421 0.85066 0.85494 0.86488 0.87370 0.88271 0.88637 0.90744 0.90794 0.91823 0.92355 0.92802 0.93556 0.93826 0.94472 0.96018 0.96456 0.97659 0.98184 0.99299 1.00518 1.01325 1.01898 1.03382 1.04382 1.05063 1.05092 1.06107 1.07093 1.07445 1.07828 1.08492 1.09924 1.10790 1.11559 1.12272 1.14468 1.14508 1.15462 1.17381 1.17742 1.18624 1.19377 1.19926 1.20096 1.21504 1.21938 1.22611 1.23236 1.23492 1.23858 1.24120 1.24429 1.24688 1.24850 1.25380 1.25743 1.25979 1.26297 1.26927 1.27667 1.27924 1.28677 1.29257 1.29611 1.30227 1.31270 1.31307 1.31856 1.33441 1.34132 1.35193 1.35363 1.36971 1.37911 1.38237 1.39786 1.40624 1.41986 1.43180 1.44233 1.44653 1.45520 1.46341 1.46960 1.48361 1.49204 1.50762 1.51901 1.53160 1.53831 1.55137 1.55797 1.56083 1.56816 1.57404 1.57757 1.58112 1.58760 1.59199 1.59758 1.60286 1.61819 1.62312 1.62749 1.63499 1.64583 1.65005 1.65556 1.66149 1.66653 1.67375 1.67626 1.68720 1.69034 1.69492 1.70209 1.70684 1.71729 1.72134 1.72404 1.72719 1.72986 1.73115 1.73749 1.73942 1.74299 1.74382 1.74757 1.74965 1.75604 1.75814 1.76079 1.76236 1.76555 1.76885 1.76969 1.77775 1.77986 1.78408 1.78859 1.79426 1.80203 1.80561 1.80934 1.81210 1.81596 1.82262 1.82503 1.83072 1.83452 1.83729 1.83952 1.84727 1.85379 1.85673 1.86458 1.86619 1.87205 1.87462 1.88008 1.88100 1.88635 1.89560 1.89993 1.91136 1.91430 1.91815 1.91919 1.92502 1.93097 1.93298 1.93713 1.94285 1.94796 1.94957 1.95195 1.95315 1.96285 1.96557 1.97137 1.97917 1.97996 1.98408 1.98803 1.99250 1.99629 2.00458 2.00508 2.00917 2.03281 2.04292 2.04776 2.05239 2.05773 2.06155 2.06962 2.07465 2.08226 2.08365 2.09504 2.10001 2.10403 2.11322 2.11385 2.11920 2.12410 2.12588 2.13075 2.13644 2.13654 2.13984 2.14566 2.15060 2.15638 2.15948 2.16791 2.17975 2.18255 2.19034 2.19525 2.22224 2.22291 2.23559 2.24019 2.24496 2.25049 2.26175 2.26314 2.26783 2.27232 2.27871 2.28215 2.28586 2.28883 2.29101 2.29504 2.29969 2.30311 2.30652 2.31754 2.32119 2.33299 2.33504 2.33703 2.34509 2.35862 2.37789 2.38176 2.38921 2.39227 2.40247 2.40330 2.41229 2.43068 2.43326 2.43811 2.45477 2.45739 2.46612 2.47607 2.47676 2.48616 2.49349 2.50380 2.51021 2.51241 2.52108 2.52423 2.53022 2.53912 2.54113 2.54588 2.55809 2.56949 2.57456 2.58632 2.59078 2.59785 2.60193 2.61036 2.61401 2.62112 2.64198 2.64928 2.65552 2.66025 2.66748 2.67180 2.67395 2.69003 2.69688 2.70283 2.70455 2.70923 2.71688 2.72760 2.73816 2.74014 2.74371 2.74752 2.75361 2.75555 2.76346 2.77398 2.78407 2.79391 2.80286 2.81118 2.82177 2.82892 2.84714 2.85059 2.85801 2.87259 2.88206 2.89399 2.90455 2.92499 2.94726 2.94778 2.95382 2.95871 2.97129 2.97274 2.97903 2.98761 2.99113 2.99820 3.01295 3.01446 3.02000 3.02379 3.03403 3.04518 3.06235 3.06775 3.07242 3.08308 3.08758 3.10385 3.10959 3.12697 3.14813 3.15706 3.17910 3.19607 3.19830 3.23270 3.29017 3.30709 3.36025 3.41853 3.51639 3.62323 3.62726 3.65563 3.66423 3.70283 48.48142 Mulliken charges: 1 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 H C C N C C C C C C C O H H H H C C N C C C H H H H C C C C C C H H H H H C C C H H H H O Rh C C C C C C H H H C H H H C H H H C H H H C H H H 0.001343 -0.154433 0.129041 -0.224004 0.205335 -0.060829 0.177154 -0.044482 0.044710 0.018480 0.000533 -0.248085 -0.010426 -0.018626 -0.016710 -0.032915 0.227010 -0.030224 -0.233238 0.081894 0.128862 0.004664 0.030847 0.006280 0.042824 -0.000590 0.051650 -0.022139 0.023860 0.024935 0.029067 0.035887 -0.009346 -0.005634 -0.007201 -0.005045 -0.001976 0.107621 0.077587 -0.025189 0.054608 0.014199 0.032231 0.029464 -0.245895 0.046218 -0.196080 -0.243779 -0.099876 -0.132229 -0.106829 0.118246 -0.002148 -0.021083 -0.004181 0.139782 -0.001997 -0.005455 0.003362 0.130328 -0.010583 0.007741 -0.004537 0.115413 -0.015231 0.002030 -0.003362 0.120119 -0.000412 -0.016987 -0.001567 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 8 9 10 11 12 17 18 19 20 21 22 27 28 29 30 31 32 38 39 40 45 46 47 48 49 50 51 52 56 60 64 68 C C N C C C C C C C O C C N C C C C C C C C C C C C O Rh C C C C C C C C C C -0.153090 0.129041 -0.224004 0.205335 -0.060829 0.177154 -0.077397 0.027999 -0.000145 -0.009894 -0.248085 0.227010 0.000623 -0.233238 0.088174 0.171687 0.004074 0.051650 -0.031486 0.018226 0.017734 0.024022 0.033911 0.107621 0.146393 0.036505 -0.245895 0.046218 -0.196080 -0.243779 -0.099876 -0.132229 -0.106829 0.090834 0.135692 0.122950 0.098850 0.101153 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.000 0.000 0.000 0.000 0.000 0.000 836.029 15.697 821.622 -73.857 30.152 621.073 -2.4997 1.1553 -3.9920 4.8497 -228.0065 -219.5830 -237.5767 -23.1425 3.4263 6.7141 0.3822 8.8057 -9.1879 -23.1425 3.4263 6.7141 -102.1285 -34.2914 -64.6063 32.8817 10.9924 -40.5312 12.7808 -1.5750 -51.8192 48.3601 -11890.0400 -8152.7409 -3587.3098 -431.1957 -232.3024 -43.5696 107.0715 -218.9228 -120.3934 -3099.1356 -2666.6272 -1900.2529 11.5982 25.0257 -60.6977