Gaussian 16 21-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 562.3063999999998 0 1 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;32;35;36;38;40;41;43;45;47;48;50;52;53;55;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;33;34;37;39;42;44;46;49;51;54;56/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8914,.4368,-.1637;-2.6465,.4418,2.2017;-5.0307,1.1732,-.9865;-3.2826,-1.5965,-.1286;-.8515,-.2985,-.4365;-1.9353,2.2637,-.2598;-4.3372,-2.2214,.4251;-5.1386,-1.5689,.7742;-4.3965,-3.6135,.5367;-5.2715,-4.0782,.9925;-3.3289,-4.3739,.0692;-3.3445,-5.4644,.1487;-2.2283,-3.7234,-.5047;-1.3731,-4.2824,-.8776;-2.2364,-2.3352,-.5937;-1.1315,-1.525,-1.235;-.2254,-2.136,-1.394;-1.4842,-1.1894,-2.2227;-.2469,.8041,-1.2328;-.6484,.7134,-2.255;.8497,.7101,-1.3024;-.6473,2.1612,-.6983;.1971,3.2667,-.7035;1.2272,3.1515,-1.056;-.282,4.4984,-.2546;.3684,5.3753,-.2501;-1.5982,4.5864,.1968;-2.0116,5.5283,.5665;-2.3965,3.4425,.1807;-3.4364,3.4436,.5195;1.3189,-1.1544,.5772;-.0704,-.6127,.8146;-.0769,.298,1.4218;-.6745,-1.3337,1.3758;2.4626,-.3224,.5166;2.4164,1.0902,.7961;1.4723,1.5429,1.0985;3.5282,1.8757,.7056;3.4598,2.948,.9264;4.8021,1.3379,.3339;5.9567,2.1335,.225;5.881,3.206,.4204;7.1853,1.5661,-.1237;8.0683,2.2031,-.2021;7.2884,.1959,-.3653;8.2488,-.2393,-.6317;6.1608,-.6392,-.2647;6.2389,-2.0554,-.493;7.2098,-2.4867,-.7591;5.1395,-2.8481,-.3834;5.2123,-3.9247,-.5563;3.8541,-2.3031,-.0407;2.7129,-3.1059,.091;2.8003,-4.1861,-.0432;1.4793,-2.5374,.3992;.6061,-3.185,.5132;3.7364,-.8972,.1897;4.8948,-.0659,.0841; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1533048.1.llarga3d.q/Gau-25733.inp" -scrdir="/sgetmp/1533048.1.llarga3d.q/" nproc=32 mem=150Gb # b3lyp/gen pseudo=read gfinput EmpiricalDispersion=GD3BJ IRC=(CalcFC, 1/6=50,7=1,10=4,18=10,22=2,26=3,38=1,42=100,44=3,101=3,102=1,103=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=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 1/6=50,7=1,10=4,18=10,22=2,26=3,42=100,44=3,101=3,102=1,103=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,82=7,124=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 1/6=50,7=1,18=10,22=2,26=3,42=100,44=3,101=3,102=1,103=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 IRC_TS1_INT2 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 50 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 C29H23Cl2N3Ru Framework group C1[X(C29H23Cl2N3Ru)] Deg. of freedom 168 Full point group C1 NOp 1 (5D, 7F) 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 58 58 58 1.00e+00 60 F 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 0 562.3063999999998 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;32;35;36;38;40;41;43;45;47;48;50;52;53;55;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;33;34;37;39;42;44;46;49;51;54;56/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8915,.4368,-.1637;-2.6465,.4418,2.2017;-5.0307,1.1732,-.9865;-3.2826,-1.5965,-.1286;-.8515,-.2985,-.4365;-1.9353,2.2637,-.2598;-4.3372,-2.2214,.4251;-5.1386,-1.5689,.7742;-4.3965,-3.6135,.5367;-5.2715,-4.0782,.9925;-3.3289,-4.374,.0692;-3.3445,-5.4644,.1487;-2.2283,-3.7234,-.5047;-1.3731,-4.2824,-.8776;-2.2364,-2.3352,-.5937;-1.1315,-1.525,-1.235;-.2254,-2.136,-1.394;-1.4842,-1.1894,-2.2227;-.2469,.8041,-1.2328;-.6484,.7134,-2.255;.8497,.7101,-1.3024;-.6473,2.1612,-.6983;.1971,3.2667,-.7035;1.2272,3.1514,-1.056;-.282,4.4984,-.2546;.3684,5.3753,-.2501;-1.5982,4.5864,.1968;-2.0116,5.5283,.5665;-2.3965,3.4425,.1807;-3.4365,3.4436,.5195;1.3189,-1.1544,.5772;-.0704,-.6127,.8146;-.0769,.298,1.4218;-.6745,-1.3337,1.3758;2.4626,-.3224,.5166;2.4164,1.0902,.7961;1.4723,1.5429,1.0985;3.5282,1.8757,.7056;3.4598,2.948,.9264;4.8021,1.3379,.3339;5.9567,2.1335,.225;5.881,3.206,.4204;7.1853,1.5661,-.1237;8.0683,2.2031,-.2021;7.2884,.1959,-.3653;8.2488,-.2393,-.6317;6.1608,-.6392,-.2647;6.2389,-2.0554,-.493;7.2098,-2.4867,-.7591;5.1396,-2.8481,-.3834;5.2123,-3.9247,-.5563;3.8541,-2.3031,-.0407;2.7129,-3.1059,.091;2.8003,-4.1861,-.0432;1.4793,-2.5374,.3992;.6061,-3.185,.5132;3.7364,-.8972,.1897;4.8948,-.0659,.0841; 0.1746557 0.0633226 0.0495658 -10.25816 -10.25723 -10.25535 -10.25530 -10.24219 -10.24040 -10.23176 -10.22723 -10.22563 -10.22434 -10.22166 -10.21940 -10.21773 -10.21662 -10.21659 -10.21605 -10.21524 -10.21483 -10.21461 -10.21433 -10.21161 -10.21127 -10.21022 -10.20960 -10.20947 -10.20887 -10.20879 -10.20844 -10.20783 -9.37659 -9.37127 -7.14327 -7.13745 -7.13730 -7.13604 -7.13391 -7.13211 -2.98674 -1.83337 -1.82517 -1.81902 -0.98290 -0.96890 -0.95101 -0.90333 -0.86326 -0.84239 -0.82113 -0.81959 -0.81451 -0.81114 -0.79308 -0.78114 -0.75948 -0.74718 -0.73631 -0.72892 -0.72100 -0.71229 -0.70860 -0.66630 -0.65632 -0.65412 -0.64393 -0.63977 -0.63453 -0.62746 -0.62359 -0.59846 -0.56083 -0.55342 -0.53875 -0.53713 -0.53488 -0.53214 -0.52495 -0.52327 -0.50850 -0.50220 -0.49765 -0.49339 -0.47873 -0.47762 -0.46393 -0.45987 -0.45695 -0.45102 -0.44827 -0.44747 -0.44121 -0.44095 -0.43583 -0.43050 -0.42731 -0.41747 -0.41593 -0.41284 -0.41074 -0.40077 -0.39761 -0.39460 -0.38885 -0.38382 -0.38040 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0.39718 0.40366 0.41253 0.41450 0.41773 0.42247 0.42457 0.42798 0.43021 0.43334 0.43822 0.44074 0.44174 0.44915 0.45166 0.45386 0.46066 0.46274 0.46478 0.46492 0.47016 0.47622 0.47820 0.48199 0.48765 0.48983 0.49118 0.49755 0.50105 0.51585 0.51841 0.52310 0.52644 0.52864 0.53255 0.53425 0.54284 0.54697 0.54723 0.55328 0.55750 0.55883 0.56641 0.57189 0.58047 0.58557 0.59024 0.59144 0.59785 0.60233 0.60941 0.61053 0.62166 0.62350 0.62912 0.63094 0.63310 0.63627 0.63892 0.64012 0.64391 0.64915 0.65190 0.65707 0.66241 0.66411 0.66848 0.67039 0.67366 0.67574 0.67706 0.68111 0.68480 0.68776 0.68938 0.69320 0.69424 0.69954 0.70366 0.71167 0.71313 0.71507 0.72340 0.72674 0.73016 0.73650 0.73922 0.74043 0.74189 0.74808 0.74964 0.75303 0.75551 0.75819 0.76139 0.77294 0.77592 0.78139 0.78531 0.78662 0.79688 0.80133 0.80767 0.81759 0.82445 0.82869 0.83254 0.83787 0.84585 0.85362 0.86165 0.87560 0.88442 0.89246 0.89406 0.90093 0.90732 0.92346 0.93811 0.95099 0.96081 0.96135 0.97331 0.98179 0.98723 0.99121 1.00043 1.01040 1.02461 1.03263 1.04142 1.05170 1.05916 1.06645 1.07428 1.07546 1.08019 1.08545 1.09682 1.10113 1.10316 1.10913 1.11743 1.12080 1.12767 1.13153 1.14592 1.15111 1.15657 1.16195 1.16637 1.17403 1.18001 1.18488 1.18622 1.18975 1.20004 1.20474 1.20551 1.21313 1.21593 1.22001 1.22125 1.22800 1.23380 1.23511 1.24177 1.24260 1.24665 1.26308 1.26912 1.27088 1.27317 1.27735 1.28063 1.28409 1.29438 1.30639 1.31190 1.31635 1.32007 1.32504 1.32982 1.33839 1.34752 1.35420 1.35736 1.36358 1.36656 1.37374 1.38489 1.39844 1.40497 1.41383 1.43900 1.46220 1.46438 1.48987 1.49591 1.50186 1.50810 1.52826 1.53976 1.55955 1.58440 1.59273 1.59725 1.60719 1.62219 1.62941 1.63772 1.64268 1.64745 1.65202 1.65318 1.66151 1.66873 1.67325 1.67865 1.68122 1.68549 1.69506 1.69977 1.70323 1.70469 1.70928 1.71518 1.72092 1.72732 1.73104 1.73346 1.73938 1.74399 1.74488 1.74712 1.74975 1.75339 1.75598 1.75894 1.75974 1.76335 1.76512 1.76922 1.77300 1.77463 1.78454 1.78799 1.79689 1.80837 1.81195 1.82443 1.82751 1.83796 1.84488 1.85117 1.85691 1.86859 1.87985 1.88548 1.89100 1.90078 1.90818 1.92054 1.92240 1.92659 1.93029 1.93408 1.93748 1.94412 1.95108 1.95400 1.95530 1.95851 1.96681 1.97346 1.97611 1.97759 1.99085 1.99292 1.99820 2.00113 2.01004 2.01583 2.02198 2.02488 2.03482 2.04299 2.04944 2.05600 2.06131 2.06509 2.06855 2.07307 2.08169 2.08539 2.08834 2.09333 2.09983 2.10407 2.11639 2.11874 2.12432 2.13026 2.13513 2.14686 2.15504 2.16277 2.16881 2.17866 2.18884 2.20320 2.20575 2.21045 2.21549 2.22173 2.23026 2.24247 2.25221 2.25566 2.26773 2.27286 2.28532 2.28974 2.29023 2.30037 2.31447 2.32216 2.32460 2.33662 2.35027 2.35736 2.36611 2.37036 2.37551 2.38609 2.38986 2.39615 2.39981 2.41352 2.41737 2.43051 2.43361 2.44958 2.47097 2.47613 2.48145 2.48701 2.49450 2.50762 2.51105 2.53560 2.54858 2.56726 2.58048 2.58390 2.58584 2.59421 2.59634 2.60386 2.61148 2.62077 2.62621 2.63953 2.65575 2.67005 2.68407 2.68773 2.69103 2.69683 2.70272 2.71384 2.71890 2.73041 2.73296 2.74568 2.75159 2.75983 2.76413 2.76824 2.77278 2.78377 2.78663 2.80215 2.81955 2.84812 2.87523 2.87890 2.88896 2.90378 2.92159 2.94428 2.95966 2.96096 2.96267 2.96803 2.99141 3.00011 3.01853 3.02180 3.02516 3.05541 3.06072 3.07600 3.08187 3.10129 3.10670 3.13227 3.15460 3.18312 3.18695 3.31370 3.32087 3.36326 3.47155 3.56527 3.60393 3.61018 3.63944 45.19382 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 Ru Cl Cl N N N C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.615372 -0.641533 -0.617802 -0.208517 -0.472203 -0.207679 0.138454 0.074223 0.011195 0.006589 0.064740 0.003265 0.007088 -0.012820 -0.036795 0.287390 0.011755 0.044494 0.280507 0.043781 0.025954 -0.028713 0.003571 -0.010729 0.064409 0.001161 0.009985 0.006753 0.135736 0.077978 -0.090021 0.200706 0.097429 0.083348 0.088896 -0.065752 -0.013874 -0.016650 -0.026149 0.071063 -0.039027 -0.027496 0.043464 -0.012872 -0.033874 -0.028404 0.062592 -0.008242 -0.024771 -0.010373 -0.028020 0.075893 -0.043104 -0.031015 -0.007155 -0.030846 0.067415 0.069230 -0.00000 9.4625 -3.0771 -3.0369 10.4034 -250.9526 -185.9412 -246.6027 22.9839 -6.7236 3.5337 -23.1204 41.8910 -18.7706 22.9839 -6.7236 3.5337 165.1339 33.0655 -35.7919 -82.7705 -94.9645 23.7932 -47.4641 1.4276 11.4373 7.4377 -18486.9094 -6041.4227 -1188.9073 550.1438 -558.0767 95.4294 72.6316 68.2757 -4.6793 -3880.8558 -3672.8842 -1446.6418 61.6075 -107.0486 22.0475 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 0 562.3063999999998 AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;32;35;36;38;40;41;43;45;47;48;50;52;53;55;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;33;34;37;39;42;44;46;49;51;54;56/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7647,.4089,-.2148;-2.5757,.4334,2.1435;-4.9607,1.1687,-.7204;-3.1534,-1.6219,-.1774;-.7214,-.323,-.4788;-1.8084,2.2349,-.3054;-4.2074,-2.2395,.3802;-5.0087,-1.5814,.7212;-4.2626,-3.6284,.5068;-5.1378,-4.0921,.9648;-3.1922,-4.3952,.0505;-3.2045,-5.4832,.1431;-2.0912,-3.7455,-.5232;-1.231,-4.31,-.8881;-2.1014,-2.3601,-.6293;-.9886,-1.5561,-1.2706;-.0848,-2.1673,-1.4159;-1.3304,-1.2302,-2.2658;-.1104,.7791,-1.2725;-.4985,.6904,-2.2996;.9854,.693,-1.3302;-.5213,2.1386,-.7377;.327,3.2405,-.7307;1.3568,3.13,-1.073;-.1561,4.4723,-.272;.4946,5.3492,-.2579;-1.4744,4.5553,.1734;-1.8901,5.493,.5455;-2.2732,3.412,.1456;-3.3124,3.4064,.4792;1.429,-1.1685,.5796;.0379,-.6207,.7862;.0201,.2975,1.3805;-.5762,-1.3358,1.3457;2.5787,-.3384,.5243;2.5335,1.0764,.7922;1.5901,1.5307,1.0898;3.6449,1.8613,.7005;3.5779,2.9303,.9185;4.9216,1.3159,.3344;6.0744,2.1116,.217;5.9994,3.186,.4025;7.3003,1.5422,-.1282;8.1867,2.1745,-.2168;7.4028,.1698,-.3571;8.3661,-.2718,-.6237;6.2773,-.6657,-.2464;6.3549,-2.0843,-.465;7.3239,-2.5173,-.7256;5.2527,-2.8773,-.3457;5.3253,-3.9557,-.507;3.9693,-2.325,-.0089;2.8243,-3.1267,.1293;2.9118,-4.2088,.005;1.5902,-2.5542,.4188;.7162,-3.1995,.5333;3.8518,-.9166,.2059;5.0138,-.0903,.0982; 0.1759479 0.0634234 0.0495424 27 -2297.69096657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 44. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 171 vectors produced by pass 0 Test12= 6.89D-14 1.00D-09 XBig12= 1.94D-01 1.35D-01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 6.89D-14 1.00D-09 XBig12= 5.20D-02 6.62D-02. 171 vectors produced by pass 2 Test12= 6.89D-14 1.00D-09 XBig12= 1.12D-03 5.34D-03. 171 vectors produced by pass 3 Test12= 6.89D-14 1.00D-09 XBig12= 7.81D-06 3.55D-04. 171 vectors produced by pass 4 Test12= 6.89D-14 1.00D-09 XBig12= 2.79D-08 2.10D-05. 170 vectors produced by pass 5 Test12= 6.89D-14 1.00D-09 XBig12= 5.67D-11 8.93D-07. 52 vectors produced by pass 6 Test12= 6.89D-14 1.00D-09 XBig12= 1.01D-13 3.72D-08. 1 vectors produced by pass 7 Test12= 6.89D-14 1.00D-09 XBig12= 1.42D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 1078 with 177 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 944.037 120.187 940.004 -96.912 31.579 412.756 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 44 17 17 7 7 7 6 1 6 1 6 1 6 1 6 6 1 1 6 1 1 6 6 1 6 1 6 1 6 1 6 6 1 1 6 6 1 6 1 6 6 1 6 1 6 1 6 6 1 6 1 6 6 1 6 1 6 6 0.005008460 -0.002356812 -0.002134444 -0.000909036 0.000316655 -0.001843626 0.004892139 -0.001654013 0.003305832 -0.001915308 -0.001218180 0.000610418 -0.004661954 0.000546004 0.002023960 0.002271826 -0.004289224 -0.001600356 0.001629627 0.000408442 -0.001119554 -0.000153584 0.000253189 0.000148203 0.000284045 0.003582688 0.000024735 -0.000197650 -0.000316826 0.000059252 0.000942849 -0.003003697 -0.000813709 0.000138184 0.000885524 -0.000033885 -0.002638902 0.003639351 0.001655591 0.001963915 -0.001573000 -0.001016143 -0.000841285 0.001591727 0.000871625 0.002234225 -0.000388664 -0.000619089 -0.001972275 0.001425858 0.000085155 0.000003317 -0.000027214 -0.000066458 0.000752990 -0.002038288 -0.001246663 0.000315171 0.000526722 0.000222005 -0.001488763 0.000433505 -0.000008236 -0.004781156 0.002254353 0.001811309 0.004264587 -0.004723284 -0.002657326 -0.002298589 0.000595824 0.001031991 -0.001631260 0.003273592 0.001539179 0.000114083 0.000132313 -0.000098507 0.000042669 0.001111802 0.000493775 0.000451546 -0.001183938 -0.000652927 -0.002545744 0.001252319 0.001140172 0.001565633 -0.000021413 -0.000583801 -0.002984651 -0.001355522 0.000059617 -0.000201301 0.001618333 -0.000611610 -0.000228805 -0.000409199 -0.000575341 -0.000252003 -0.000425020 -0.000057225 0.002682602 0.000890404 0.000944074 0.000046858 0.000430056 -0.000214639 0.000900503 -0.000354558 -0.000205181 -0.002714006 0.004096784 0.000911261 0.000028369 -0.002481717 -0.000172063 0.002624900 -0.001452377 -0.000791454 0.000991427 -0.000981119 -0.000508811 0.000182037 0.000017233 -0.000004458 -0.002845227 0.001135577 0.000781289 0.000712385 -0.000095739 -0.000190299 -0.003714474 0.001771970 0.000974933 0.002972064 -0.001739624 -0.000894975 -0.000518739 0.001464111 0.000666686 0.003678067 0.000714973 -0.001143841 -0.001331705 0.000672537 0.000505085 -0.002801706 -0.002503431 0.000217021 0.000119323 -0.000076483 0.000037577 0.002288903 0.001818326 -0.000012567 -0.003173047 -0.000420986 0.001252609 0.000004858 -0.000411940 -0.000241717 0.001074816 -0.001216068 -0.000658293 0.000431123 0.000130593 0.000103350 -0.000940372 0.001418408 -0.000821284 0.002128037 -0.001690836 0.000121779 0.005008460 0.001718456 14 -2297.69097036 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69123448 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69127567 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.69129113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.69129946 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69130478 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69130832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69131081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69131260 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69131392 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69131491 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69131565 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69131622 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69131666 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69131700 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -2297.69131726 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -2297.69131747 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2297.69144844 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69144773 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69144838 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69144887 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69144903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69144932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69144935 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69144953 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69144951 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69144963 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69144960 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69144969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69144966 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69144971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69144969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69144973 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69144971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69144974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69144972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69144974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69144972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69144974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69144973 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69144974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69144973 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69144974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.69150953 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69151962 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69151947 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69152095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69152060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69152132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152162 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152175 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2297.69152177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.69152171 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2297.69152178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69152173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69152179 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69152175 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69152179 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69152176 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69152176 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69152177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69152177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69152178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152179 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69152180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69158344 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69158535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69158601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69158644 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69158657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69158676 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69158679 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69158689 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69158689 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69158695 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69158694 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69158697 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69158697 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69158698 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69158698 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69158699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69158698 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69158699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69158699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69158699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69158699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69158699 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69164934 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69165066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69165095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69165115 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69165123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69165127 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69165129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69165130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69165131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69165131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69165131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69165131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69171412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2297.69171442 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69171456 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69171462 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69171465 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69171467 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69171467 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69171468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69171468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69177643 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69177663 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69177670 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69177673 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69177675 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69177676 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69177676 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69177676 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69183711 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2297.69183718 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69183720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69183722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69183722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69183722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69183722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69189565 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69189569 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69189571 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69189572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69189572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69189572 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69195189 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69195190 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69195190 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -2297.69195191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69195191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69200544 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69200545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69200545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69200545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2297.69205604 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2297.69205604 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.69210338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69210338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.69214721 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69214722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69214722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.69218732 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69218732 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2297.69222353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69222353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2297.69222353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT381551.600S 2026-03-21T09:04:07.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 13 15 16 19 22 23 25 27 29 31 32 35 36 38 40 41 43 45 47 48 50 52 53 55 57 58 Ru Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.615372 -0.641533 -0.617802 -0.208517 -0.472203 -0.207679 0.212678 0.017785 0.068004 -0.005732 -0.036795 0.343640 0.350242 -0.028713 -0.007158 0.065570 0.016738 0.213714 -0.090021 0.381483 0.088896 -0.079626 -0.042799 0.071063 -0.066523 0.030593 -0.062278 0.062592 -0.033012 -0.038394 0.075893 -0.074119 -0.038001 0.067415 0.069230 -0.00000 -10.25774 -10.25682 -10.25549 -10.25520 -10.24073 -10.23944 -10.23110 -10.22679 -10.22569 -10.22402 -10.22130 -10.21927 -10.21702 -10.21635 -10.21595 -10.21589 -10.21508 -10.21451 -10.21442 -10.21403 -10.21122 -10.21074 -10.21001 -10.20966 -10.20906 -10.20899 -10.20841 -10.20807 -10.20779 -9.37660 -9.36828 -7.14340 -7.13741 -7.13721 -7.13326 -7.13059 -7.12921 -2.98373 -1.82965 -1.82320 -1.81665 -0.98240 -0.96867 -0.95036 -0.90299 -0.86295 -0.84175 -0.82045 -0.81879 -0.81395 -0.81087 -0.79256 -0.78050 -0.75918 -0.74683 -0.73629 -0.72859 -0.72079 -0.71066 -0.70821 -0.66564 -0.65558 -0.65411 -0.64337 -0.63931 -0.63439 -0.62712 -0.62338 -0.59825 -0.56037 -0.55277 -0.53822 -0.53668 -0.53459 -0.53170 -0.52470 -0.52269 -0.50814 -0.50194 -0.49730 -0.49254 -0.47851 -0.47709 -0.46364 -0.45948 -0.45652 -0.45057 -0.44791 -0.44754 -0.44092 -0.44039 -0.43569 -0.43025 -0.42707 -0.41734 -0.41606 -0.41247 -0.41092 -0.40069 -0.39717 -0.39364 -0.38853 -0.38280 -0.38000 -0.37542 -0.36383 -0.36117 -0.35224 -0.34219 -0.33029 -0.32521 -0.32071 -0.31894 -0.31712 -0.30005 -0.29475 -0.28675 -0.28370 -0.28327 -0.27618 -0.26720 -0.25828 -0.25349 -0.25282 -0.24043 -0.22028 -0.18329 -0.17685 -0.17056 -0.08282 -0.07772 -0.05313 -0.05044 -0.04749 -0.04148 -0.03498 -0.02957 -0.00925 0.01158 0.02757 0.03107 0.04290 0.04698 0.05226 0.05930 0.06412 0.06488 0.07534 0.07827 0.08071 0.08317 0.09021 0.09298 0.09720 0.10193 0.10328 0.10665 0.10954 0.11231 0.11414 0.11904 0.12238 0.12789 0.13251 0.13473 0.13694 0.14519 0.14936 0.15222 0.15272 0.15677 0.16153 0.16804 0.17752 0.18446 0.18761 0.19556 0.19736 0.20439 0.21096 0.21289 0.21661 0.22066 0.22295 0.23208 0.23432 0.23628 0.24084 0.24761 0.25004 0.26135 0.26154 0.26422 0.26753 0.26922 0.27401 0.27799 0.28091 0.28718 0.28865 0.29129 0.29188 0.29536 0.30267 0.30931 0.31232 0.31529 0.31776 0.32177 0.32314 0.32687 0.33311 0.33844 0.34108 0.34973 0.35160 0.35425 0.36158 0.36510 0.37312 0.37604 0.38586 0.38943 0.39153 0.39702 0.40359 0.41230 0.41658 0.41834 0.42238 0.42564 0.42824 0.43112 0.43427 0.43963 0.44147 0.44360 0.44986 0.45263 0.45460 0.46082 0.46181 0.46426 0.46543 0.46874 0.47607 0.47909 0.48349 0.48815 0.48985 0.49124 0.49779 0.50056 0.51487 0.51964 0.52348 0.52863 0.53082 0.53595 0.53709 0.54420 0.54721 0.55229 0.55396 0.55883 0.56365 0.56766 0.57269 0.58064 0.58566 0.58936 0.59194 0.59836 0.60734 0.60858 0.61269 0.62191 0.62403 0.63017 0.63138 0.63432 0.63574 0.63795 0.64047 0.64668 0.64955 0.65398 0.65756 0.66276 0.66416 0.66651 0.67173 0.67296 0.67678 0.67886 0.68171 0.68469 0.68791 0.69033 0.69315 0.69383 0.69743 0.70518 0.71138 0.71306 0.71503 0.72357 0.72707 0.73059 0.73720 0.73960 0.74184 0.74539 0.74851 0.75135 0.75399 0.75485 0.75736 0.76241 0.77448 0.77673 0.78367 0.78791 0.79041 0.79854 0.80376 0.80839 0.81842 0.82451 0.82922 0.83283 0.83720 0.84615 0.85353 0.86196 0.87628 0.88301 0.89205 0.89494 0.90054 0.90727 0.92303 0.94070 0.95204 0.95904 0.96324 0.97224 0.98397 0.98693 0.99437 0.99950 1.00913 1.02544 1.03080 1.04215 1.05520 1.05926 1.06563 1.07165 1.07646 1.08309 1.08992 1.09437 1.09990 1.10160 1.10843 1.11840 1.12049 1.12701 1.13790 1.14817 1.15677 1.16148 1.16773 1.17312 1.17880 1.18209 1.18734 1.18975 1.19089 1.20249 1.20541 1.20733 1.21477 1.21764 1.21992 1.22193 1.22898 1.23382 1.23467 1.24259 1.24357 1.24815 1.26470 1.27099 1.27373 1.27493 1.27829 1.28417 1.29287 1.29816 1.30627 1.31099 1.31632 1.32156 1.32669 1.32931 1.33938 1.34675 1.35409 1.35550 1.36316 1.37407 1.37824 1.38613 1.40406 1.41331 1.42045 1.44618 1.46327 1.46564 1.49026 1.49556 1.50251 1.51045 1.52754 1.53888 1.55923 1.58403 1.59150 1.59664 1.60786 1.62759 1.62936 1.63913 1.64137 1.64807 1.65288 1.65538 1.66246 1.66861 1.67349 1.67837 1.68100 1.68523 1.69477 1.70072 1.70344 1.70540 1.70954 1.71514 1.72034 1.72820 1.73109 1.73418 1.74051 1.74498 1.74623 1.74651 1.74986 1.75311 1.75756 1.75904 1.76162 1.76484 1.76655 1.76931 1.77397 1.77965 1.78693 1.79039 1.79812 1.80947 1.81263 1.82552 1.82913 1.83878 1.84553 1.85111 1.85640 1.86873 1.88026 1.88593 1.89101 1.90098 1.90896 1.92067 1.92351 1.92649 1.93184 1.93486 1.93868 1.94491 1.95170 1.95305 1.95542 1.95995 1.96744 1.97409 1.97625 1.98009 1.99144 1.99313 1.99632 2.00004 2.01007 2.01608 2.02330 2.02637 2.03567 2.04231 2.04961 2.05626 2.06154 2.06544 2.06917 2.07396 2.08264 2.08613 2.08860 2.09367 2.09954 2.10534 2.11730 2.12018 2.12512 2.13341 2.13620 2.14816 2.15582 2.16371 2.16843 2.18096 2.18994 2.20436 2.20468 2.21028 2.21309 2.22222 2.23500 2.24280 2.25259 2.25522 2.26829 2.27387 2.28608 2.28961 2.29213 2.30068 2.31439 2.32140 2.32450 2.33581 2.34965 2.35830 2.36715 2.37152 2.37501 2.38618 2.39018 2.39586 2.40017 2.41301 2.41819 2.43186 2.43456 2.44948 2.47040 2.47679 2.48201 2.48899 2.49489 2.50695 2.51148 2.53579 2.55062 2.56710 2.57977 2.58473 2.58659 2.59470 2.59838 2.60561 2.61257 2.62314 2.62798 2.64285 2.65705 2.67043 2.68435 2.68946 2.69317 2.69613 2.70530 2.71373 2.71924 2.72985 2.73265 2.74556 2.75428 2.76010 2.76344 2.76956 2.77388 2.78518 2.79164 2.80291 2.82181 2.84840 2.87756 2.88181 2.88949 2.90374 2.92159 2.94792 2.96018 2.96223 2.96345 2.96845 2.99305 2.99935 3.01901 3.02473 3.02660 3.05707 3.06104 3.07553 3.08239 3.10313 3.10804 3.13122 3.15470 3.18242 3.18625 3.31559 3.32244 3.36283 3.47123 3.56475 3.60653 3.61029 3.63940 45.21231 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 Ru Cl Cl N N N C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.607366 -0.631521 -0.615814 -0.209713 -0.471475 -0.209959 0.135269 0.082833 0.012187 0.006401 0.064921 0.002567 0.003095 -0.011133 -0.036320 0.288316 0.010562 0.041740 0.279367 0.041905 0.024490 -0.029742 0.003891 -0.012578 0.063500 0.001187 0.012686 0.005490 0.135097 0.085016 -0.087770 0.200751 0.096715 0.083789 0.087919 -0.065230 -0.014678 -0.013526 -0.027742 0.068211 -0.038627 -0.027613 0.043296 -0.012796 -0.037219 -0.026255 0.062744 -0.008254 -0.025836 -0.010627 -0.027696 0.072726 -0.041448 -0.030820 -0.007454 -0.031033 0.068221 0.070621 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 13 15 16 19 22 23 25 27 29 31 32 35 36 38 40 41 43 45 47 48 50 52 53 55 57 58 Ru Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.607366 -0.631521 -0.615814 -0.209713 -0.471475 -0.209959 0.218102 0.018587 0.067488 -0.008038 -0.036320 0.340618 0.345762 -0.029742 -0.008687 0.064687 0.018176 0.220113 -0.087770 0.381255 0.087919 -0.079908 -0.041268 0.068211 -0.066240 0.030500 -0.063474 0.062744 -0.034090 -0.038323 0.072726 -0.072268 -0.038487 0.068221 0.070621 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.000 0.000 0.000 0.000 0.000 0.000 944.855 121.693 946.303 -103.207 30.938 409.637 9.5612 -3.1119 -3.5499 10.6631 -250.7613 -186.3147 -244.6796 22.7124 -4.3340 2.8829 -23.5095 40.9372 -17.4277 22.7124 -4.3340 2.8829 87.1008 44.0929 -35.6561 -103.3097 -86.7904 8.7599 -83.1267 8.1624 10.8339 10.2070 -18546.6944 -6051.7325 -1128.6995 536.2768 -468.3012 114.0298 63.3146 79.7685 -7.3778 -3911.5798 -3660.1646 -1438.2380 45.2423 -95.0118 22.2389