Gaussian 16 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 598.9392 1 1 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;43;44;46;48;49;51;53;54;56;58;60;61;63;65;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;41;42;45;47;50;52;55;57;59;62;64/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4218,-.1474,.0553;2.3342,-.7266,2.3823;4.5449,-.978,.0833;5.3278,-.6444,-1.1493;3.1524,1.9702,.0604;.4396,.7807,.1258;1.1548,-1.7848,-.3905;4.7257,-2.7657,.385;5.7915,-2.9874,.423;4.2752,-3.2723,-.475;4.2184,-3.0297,1.3248;5.4885,-.3713,1.5103;6.529,-.7111,1.3719;5.0354,-.7634,2.4326;5.4002,.7226,1.5047;4.3487,2.3128,-.4768;5.2489,1.745,-.1607;4.458,3.3186,-1.4881;5.4546,3.5278,-1.8809;3.3026,4.0011,-1.9639;3.3609,4.792,-2.7339;2.0551,3.6299,-1.4541;1.1148,4.1299,-1.8034;2.0028,2.6233,-.4473;.6656,2.2438,.1262;.6819,2.5488,1.1997;-.1557,2.7873,-.3585;-.0689,.2148,-1.1417;-1.1447,.45,-1.3083;.5017,.6773,-1.9767;.1188,-1.2943,-1.1408;-.7222,-2.1648,-1.8373;-1.5524,-1.7466,-2.4175;-.5017,-3.5396,-1.763;-1.1595,-4.2213,-2.3165;.5019,-4.0183,-.9296;.6859,-5.1006,-.7998;1.3071,-3.1136,-.2534;2.1105,-3.4286,.4177;-.4568,.3995,1.3111;.0435,.8083,2.1899;-.4043,-.6861,1.401;-1.8732,.9164,1.1909;-2.1427,2.254,1.5096;-1.357,2.8644,1.9529;-3.4043,2.8054,1.3344;-3.575,3.8499,1.5937;-4.4526,2.0439,.7984;-5.7592,2.5923,.5604;-5.9259,3.6491,.7809;-6.7705,1.8348,.0736;-7.7591,2.2642,-.1046;-6.586,.4401,-.2079;-7.6194,-.377,-.6991;-8.6027,.0794,-.8798;-7.4036,-1.7326,-.9657;-8.2368,-2.335,-1.343;-6.169,-2.3034,-.7302;-6.007,-3.3678,-.9169;-5.0895,-1.5391,-.2283;-3.8112,-2.0919,.0316;-3.6602,-3.1639,-.1192;-2.7697,-1.3337,.5061;-1.8335,-1.81,.7308;-2.927,.0795,.7363;-4.2279,.6623,.5188;-5.297,-.149,.0266; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1462352.1.llarga8d.q/Gau-19407.inp" -scrdir="/sgetmp/1462352.1.llarga8d.q/" nproc=28 mem=150Gb # b3lyp/gen pseudo=read gfinput EmpiricalDispersion=GD3BJ IRC=(CalcFC, 1/7=1,10=4,18=10,22=9,26=3,38=1,42=150,44=3,71=10,172=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 1/7=1,10=4,18=10,22=9,26=3,42=150,44=3,71=10/23(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 1/7=1,18=10,22=9,26=3,42=150,44=3,71=10/23(-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 Ru2a 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 = Downhill Maximum points per path = 150 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 = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic every 10 predictor steps = Update at all corrector steps 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 C31H29ClN3ORuS(1+) Framework group C1[X(C31H29ClN3ORuS)] Deg. of freedom 195 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 16 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 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 6 No pseudopotential on this center. 35 1 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 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 67 67 67 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 0 598.9392 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2.20538 2.21976 2.22936 2.23275 2.23767 2.24573 2.25095 2.26114 2.26401 2.27130 2.27834 2.28800 2.29327 2.29761 2.29856 2.30431 2.30898 2.31481 2.32040 2.32933 2.33471 2.34178 2.34468 2.35656 2.36801 2.38660 2.40936 2.41130 2.42032 2.43989 2.44544 2.44805 2.45596 2.46005 2.47237 2.48036 2.49259 2.50501 2.50835 2.51669 2.52521 2.54260 2.54555 2.55936 2.56528 2.56861 2.57241 2.57390 2.57975 2.58669 2.59322 2.59971 2.60233 2.60864 2.61773 2.61868 2.63231 2.64641 2.65038 2.65412 2.66506 2.66793 2.68679 2.69407 2.70400 2.70559 2.70707 2.71327 2.72455 2.73069 2.74862 2.75698 2.77889 2.78288 2.78829 2.79616 2.81094 2.83047 2.83316 2.83722 2.84613 2.85713 2.85937 2.87509 2.89389 2.89817 2.90469 2.90832 2.91373 2.92366 2.94803 2.95124 2.96564 2.97030 2.98675 3.00110 3.02414 3.04754 3.11286 3.11800 3.16287 3.19966 3.25608 3.29465 3.40123 3.40304 3.48955 3.50124 3.57238 45.09980 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 Ru Cl S O N N N C H H H C H H H 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 H H C C H C H C C H C H C C H C H C H C C H C H C C C 0.226060 -0.522877 0.444556 -0.487315 -0.228693 -0.476666 -0.199913 -0.044407 0.074477 0.079363 0.100882 -0.041075 0.076991 0.121459 0.081515 0.125376 0.051596 0.005790 0.039034 0.078566 0.046005 0.000832 0.036402 -0.037911 0.276936 0.071666 0.031954 0.256277 0.060845 0.067533 -0.054705 0.031004 0.020328 0.079424 0.036798 0.009660 0.038042 0.108284 0.043326 0.188623 0.077937 0.075341 -0.090104 -0.007763 -0.028107 -0.039405 -0.018451 0.079530 -0.008567 -0.016081 0.003969 -0.011765 0.058691 -0.035224 -0.007826 0.050204 0.003700 -0.027551 -0.019988 0.080613 -0.032347 -0.027582 -0.041958 -0.040800 0.081736 0.062534 0.063219 1.00000 2.6494 0.6741 -4.5178 5.2806 -163.2359 -178.9967 -247.6032 5.9667 11.5445 -1.3811 33.3760 17.6152 -50.9913 5.9667 11.5445 -1.3811 82.6555 -35.1861 -25.8929 120.6686 20.0837 12.4756 75.8404 19.5086 -66.3473 -83.1386 -18553.6627 -5300.4825 -2043.9882 -130.4350 852.3612 -71.8396 -170.2720 -33.1442 -154.8154 -3981.7430 -4245.2073 -1227.3248 -141.3218 -133.6120 72.5216 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 0 598.9392 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;43;44;46;48;49;51;53;54;56;58;60;61;63;65;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;41;42;45;47;50;52;55;57;59;62;64/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4257,-.1497,.1379;2.3111,-.775,2.3991;4.529,-1.0075,.0612;5.2829,-.6321,-1.1867;3.0644,1.8616,-.2533;.4468,.7808,.1108;1.2113,-1.7503,-.4059;4.719,-2.7978,.2713;5.7966,-3.0087,.2601;4.2371,-3.2724,-.5919;4.2557,-3.1042,1.2186;5.5171,-.4606,1.4844;6.5488,-.7891,1.3009;5.0883,-.8807,2.402;5.4545,.6337,1.5184;4.279,2.2497,-.7005;5.1151,1.5843,-.4975;4.4711,3.4034,-1.454;5.477,3.6627,-1.7865;3.3669,4.1857,-1.7877;3.4806,5.0874,-2.3929;2.1062,3.7866,-1.3393;1.2149,4.3678,-1.5815;1.9836,2.636,-.5636;.6628,2.245,.0435;.6764,2.6065,1.0818;-.1695,2.7553,-.4642;-.0425,.1995,-1.168;-1.1024,.4441,-1.348;.543,.6489,-1.9897;.1536,-1.3016,-1.1387;-.6995,-2.1838,-1.794;-1.5401,-1.7913,-2.3667;-.4881,-3.5586,-1.6726;-1.1422,-4.2659,-2.186;.5452,-4.0088,-.8504;.7192,-5.0732,-.6862;1.366,-3.0742,-.2243;2.1664,-3.3758,.447;-.4514,.4259,1.2796;.0427,.8444,2.1634;-.3979,-.6587,1.3973;-1.8694,.9267,1.1554;-2.1501,2.2648,1.4772;-1.3599,2.8905,1.8968;-3.4123,2.8184,1.2989;-3.5945,3.8629,1.561;-4.4665,2.0438,.7868;-5.7734,2.5955,.5585;-5.9363,3.6522,.7822;-6.789,1.8255,.0753;-7.7775,2.2576,-.097;-6.5931,.431,-.2107;-7.6302,-.382,-.7008;-8.6127,.0618,-.8778;-7.4191,-1.7375,-.9552;-8.239,-2.3525,-1.332;-6.1699,-2.3129,-.7233;-6.012,-3.3776,-.9117;-5.1027,-1.5368,-.2388;-3.81,-2.0943,.0353;-3.6644,-3.1677,-.1119;-2.7802,-1.3228,.4887;-1.8304,-1.8022,.7159;-2.93,.092,.7131;-4.2309,.6619,.5046;-5.3048,-.1462,.0179; 0.1703504 0.0525007 0.0447670 27 -2390.36133169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 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. There are 204 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 201 vectors produced by pass 0 Test12= 8.25D-14 1.00D-09 XBig12= 1.90D-01 1.08D-01. AX will form 84 AO Fock derivatives at one time. 198 vectors produced by pass 1 Test12= 8.25D-14 1.00D-09 XBig12= 8.53D-02 7.79D-02. 198 vectors produced by pass 2 Test12= 8.25D-14 1.00D-09 XBig12= 1.49D-03 6.96D-03. 198 vectors produced by pass 3 Test12= 8.25D-14 1.00D-09 XBig12= 9.09D-06 3.69D-04. 198 vectors produced by pass 4 Test12= 8.25D-14 1.00D-09 XBig12= 3.03D-08 2.40D-05. 198 vectors produced by pass 5 Test12= 8.25D-14 1.00D-09 XBig12= 4.74D-11 6.05D-07. 49 vectors produced by pass 6 Test12= 8.25D-14 1.00D-09 XBig12= 5.25D-14 1.58D-08. 8 vectors produced by pass 7 Test12= 8.25D-14 1.00D-09 XBig12= 1.37D-15 2.03D-09. 8 vectors produced by pass 8 Test12= 8.25D-14 1.00D-09 XBig12= 7.60D-15 6.84D-09. 8 vectors produced by pass 9 Test12= 8.25D-14 1.00D-09 XBig12= 3.59D-15 3.68D-09. 3 vectors produced by pass 10 Test12= 8.25D-14 1.00D-09 XBig12= 1.36D-15 1.75D-09. 3 vectors produced by pass 11 Test12= 8.25D-14 1.00D-09 XBig12= 1.70D-15 3.10D-09. 3 vectors produced by pass 12 Test12= 8.25D-14 1.00D-09 XBig12= 2.21D-15 3.02D-09. 3 vectors produced by pass 13 Test12= 8.25D-14 1.00D-09 XBig12= 1.49D-15 2.82D-09. 3 vectors produced by pass 14 Test12= 8.25D-14 1.00D-09 XBig12= 9.26D-16 1.96D-09. 3 vectors produced by pass 15 Test12= 8.25D-14 1.00D-09 XBig12= 1.33D-15 2.65D-09. 3 vectors produced by pass 16 Test12= 8.25D-14 1.00D-09 XBig12= 2.14D-15 3.37D-09. 3 vectors produced by pass 17 Test12= 8.25D-14 1.00D-09 XBig12= 1.08D-15 1.61D-09. 3 vectors produced by pass 18 Test12= 8.25D-14 1.00D-09 XBig12= 1.47D-15 2.32D-09. 3 vectors produced by pass 19 Test12= 8.25D-14 1.00D-09 XBig12= 1.26D-15 1.79D-09. 2 vectors produced by pass 20 Test12= 8.25D-14 1.00D-09 XBig12= 6.75D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 1296 with 204 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 954.550 65.316 853.579 136.322 40.992 540.365 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 44 17 16 8 7 7 7 6 1 1 1 6 1 1 1 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 1 1 6 6 1 6 1 6 6 1 6 1 6 6 1 6 1 6 1 6 6 1 6 1 6 6 6 -0.002611425 0.000515781 0.047768442 -0.000720101 0.002390508 -0.010528465 -0.004641804 -0.006569841 -0.002574382 0.003906336 0.001912387 -0.004798968 -0.030039723 0.000716425 -0.040692708 -0.002470419 -0.007081249 0.006855004 0.003441965 0.016144841 -0.017073637 -0.006593906 0.002831400 0.000199176 0.006041591 -0.000460304 0.000509682 -0.000831163 -0.000394433 -0.000979364 0.000525400 0.000789500 -0.001025059 -0.000545652 -0.001796651 0.003510388 -0.003039386 0.002706436 -0.000596837 0.001019095 0.000881301 -0.002077000 0.002334391 -0.001918768 0.001441727 -0.007057852 0.016311138 -0.014224017 -0.012449231 0.007926438 -0.004691103 -0.013194926 -0.003304136 0.011857313 -0.001165204 0.002057970 -0.000983294 0.018740639 -0.009958475 0.004224335 0.003423055 -0.007408067 0.005487198 -0.004297076 -0.010402639 0.018851943 0.015064544 -0.010157007 0.006194722 0.019861353 0.009865152 -0.008817505 0.007559195 -0.002062857 0.013898510 -0.000755942 -0.002121108 -0.010658052 0.000396255 0.000738360 -0.001416436 -0.003425331 0.001527436 -0.006664005 0.006224687 -0.000263677 0.000776865 -0.002467073 -0.002158400 0.002823566 0.002985007 -0.008670120 0.004636913 -0.000433448 0.009246671 -0.000348845 0.002434072 -0.002547187 0.001394280 -0.008911366 -0.001273219 -0.003020984 0.003509692 0.001022100 0.001684572 0.003339885 -0.015228331 0.002331615 -0.002578848 0.009107742 -0.001466426 0.006395540 0.007857443 0.005305647 -0.002412200 -0.000199107 -0.002473760 0.001407932 0.002318001 -0.007268859 0.001482933 0.000140931 0.002205400 -0.000059351 -0.000280416 0.000830431 0.005484841 -0.005367858 -0.001458154 -0.001510439 -0.003055800 0.002949047 0.000891505 0.001460519 -0.000273664 0.000676823 0.003093815 -0.002942741 -0.001423272 0.001572936 0.000788818 -0.002932214 -0.002224014 0.001358593 0.005133898 0.008237792 0.002820640 0.000620385 0.000314700 0.000278418 -0.007166966 -0.005565550 -0.002662312 0.000326404 0.000991730 0.000210272 0.003529899 -0.007887601 -0.000584419 -0.002285423 0.005946044 -0.001105580 0.003193781 -0.003079761 0.000464418 -0.012065345 0.005440376 -0.000289493 0.002708056 -0.000085828 0.000252241 0.013671742 -0.005556998 0.003568357 -0.000493263 -0.000311914 -0.000597294 -0.015093806 0.005623077 -0.005956514 0.015382682 -0.003937992 0.006490931 -0.000722957 -0.000361368 -0.000702180 -0.016601582 0.005229425 -0.005207678 0.007968883 -0.004672828 0.001751458 -0.002393149 0.003165073 0.000376101 0.005162149 -0.006780667 -0.000714774 -0.001454772 0.005060723 0.000777482 0.047768442 0.007826556 15 -2390.36832266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.36816661 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.37236251 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.37235203 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.37525547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.37524695 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.37741935 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.37741367 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.37915268 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.37915148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.37915144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.38057538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38057479 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38057469 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.38175244 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.38175185 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38175208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38175208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38175211 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.38273457 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38273402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.38355518 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38355489 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38355489 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38355495 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38355494 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38355496 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38355495 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.38424160 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 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. There are 204 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 201 vectors produced by pass 0 Test12= 8.25D-14 1.00D-09 XBig12= 1.88D-01 1.14D-01. AX will form 84 AO Fock derivatives at one time. 198 vectors produced by pass 1 Test12= 8.25D-14 1.00D-09 XBig12= 8.89D-02 6.78D-02. 198 vectors produced by pass 2 Test12= 8.25D-14 1.00D-09 XBig12= 1.51D-03 8.69D-03. 198 vectors produced by pass 3 Test12= 8.25D-14 1.00D-09 XBig12= 9.43D-06 3.83D-04. 198 vectors produced by pass 4 Test12= 8.25D-14 1.00D-09 XBig12= 3.21D-08 1.80D-05. 198 vectors produced by pass 5 Test12= 8.25D-14 1.00D-09 XBig12= 4.93D-11 6.34D-07. 47 vectors produced by pass 6 Test12= 8.25D-14 1.00D-09 XBig12= 5.59D-14 1.76D-08. 17 vectors produced by pass 7 Test12= 8.25D-14 1.00D-09 XBig12= 1.56D-15 2.10D-09. 16 vectors produced by pass 8 Test12= 8.25D-14 1.00D-09 XBig12= 3.72D-15 4.73D-09. 1 vectors produced by pass 9 Test12= 8.25D-14 1.00D-09 XBig12= 1.11D-15 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 1272 with 204 vectors. End of Minotr F.D. properties file 721 does not exist. 7 -2390.38424167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38424167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38481540 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38481511 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38529208 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38529190 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38568636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38568622 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38601085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38601074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38627691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38627682 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38649454 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38649448 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38667242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38667238 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38681815 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38681814 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38681814 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38693824 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38693825 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38693825 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38703784 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 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. There are 204 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 201 vectors produced by pass 0 Test12= 8.25D-14 1.00D-09 XBig12= 1.89D-01 1.20D-01. AX will form 84 AO Fock derivatives at one time. 198 vectors produced by pass 1 Test12= 8.25D-14 1.00D-09 XBig12= 9.22D-02 8.46D-02. 198 vectors produced by pass 2 Test12= 8.25D-14 1.00D-09 XBig12= 1.56D-03 8.59D-03. 198 vectors produced by pass 3 Test12= 8.25D-14 1.00D-09 XBig12= 9.16D-06 3.76D-04. 198 vectors produced by pass 4 Test12= 8.25D-14 1.00D-09 XBig12= 3.26D-08 1.82D-05. 198 vectors produced by pass 5 Test12= 8.25D-14 1.00D-09 XBig12= 4.99D-11 6.42D-07. 48 vectors produced by pass 6 Test12= 8.25D-14 1.00D-09 XBig12= 5.60D-14 1.84D-08. 19 vectors produced by pass 7 Test12= 8.25D-14 1.00D-09 XBig12= 2.71D-15 3.39D-09. 17 vectors produced by pass 8 Test12= 8.25D-14 1.00D-09 XBig12= 2.69D-15 3.23D-09. 8 vectors produced by pass 9 Test12= 8.25D-14 1.00D-09 XBig12= 1.29D-15 1.88D-09. 6 vectors produced by pass 10 Test12= 8.25D-14 1.00D-09 XBig12= 1.68D-15 2.11D-09. 4 vectors produced by pass 11 Test12= 8.25D-14 1.00D-09 XBig12= 1.28D-15 1.84D-09. 4 vectors produced by pass 12 Test12= 8.25D-14 1.00D-09 XBig12= 1.23D-15 1.98D-09. 4 vectors produced by pass 13 Test12= 8.25D-14 1.00D-09 XBig12= 1.12D-15 2.25D-09. 2 vectors produced by pass 14 Test12= 8.25D-14 1.00D-09 XBig12= 6.48D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1303 with 204 vectors. End of Minotr F.D. properties file 721 does not exist. 6 -2390.38703785 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38712071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38712067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38718944 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38718944 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38724649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38724648 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38729412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38729410 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38733470 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38733467 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT515697.400S 2025-11-29T03:23:32.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 16 18 20 22 24 25 28 31 32 34 36 38 40 43 44 46 48 49 51 53 54 56 58 60 61 63 65 66 67 Ru Cl S O 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 C C 0.226060 -0.522877 0.444556 -0.487315 -0.228693 -0.476666 -0.199913 0.210315 0.238890 0.176972 0.044824 0.124571 0.037234 -0.037911 0.380557 0.384655 -0.054705 0.051332 0.116222 0.047701 0.151610 0.341901 -0.090104 -0.035869 -0.057856 0.079530 -0.024648 -0.007796 0.058691 -0.043050 0.053904 -0.047539 0.080613 -0.059929 -0.082758 0.081736 0.062534 0.063219 1.00000 -14.49743 -10.37037 -10.37023 -10.36241 -10.35812 -10.35634 -10.35524 -10.33393 -10.33316 -10.32853 -10.32828 -10.32788 -10.32619 -10.32401 -10.32200 -10.31569 -10.29502 -10.29273 -10.28723 -10.28628 -10.28565 -10.28415 -10.28301 -10.28201 -10.28164 -10.27989 -10.27957 -10.27464 -10.27432 -10.27323 -10.27256 -10.27156 -9.50682 -8.17255 -7.27407 -7.26737 -7.26714 -6.14070 -6.13958 -6.13616 -3.12476 -1.96928 -1.96556 -1.95873 -1.12251 -1.09646 -1.08468 -1.05980 -0.97326 -0.93419 -0.93016 -0.92860 -0.92321 -0.91173 -0.90476 -0.90284 -0.88083 -0.85747 -0.85031 -0.84008 -0.83038 -0.82401 -0.82267 -0.80937 -0.79089 -0.76840 -0.76591 -0.76096 -0.74043 -0.72161 -0.71938 -0.71285 -0.70915 -0.69638 -0.68530 -0.66222 -0.65230 -0.64011 -0.62959 -0.62764 -0.61311 -0.61185 -0.60592 -0.60368 -0.59655 -0.59007 -0.58891 -0.58454 -0.57863 -0.57201 -0.57006 -0.56532 -0.56050 -0.55699 -0.55310 -0.55175 -0.54509 -0.53910 -0.53181 -0.53055 -0.52966 -0.52396 -0.52147 -0.51791 -0.51085 -0.50659 -0.50502 -0.50042 -0.49672 -0.49364 -0.49244 -0.48833 -0.48442 -0.48350 -0.48087 -0.47279 -0.45713 -0.45160 -0.45041 -0.44873 -0.43597 -0.43446 -0.43199 -0.42752 -0.42641 -0.41669 -0.40873 -0.39996 -0.39560 -0.39133 -0.38871 -0.38619 -0.38276 -0.36485 -0.36000 -0.34511 -0.34114 -0.32553 -0.32157 -0.30663 -0.28909 -0.20269 -0.17201 -0.16841 -0.15330 -0.14947 -0.14415 -0.12480 -0.12038 -0.09869 -0.08038 -0.07659 -0.06721 -0.05852 -0.05388 -0.04475 -0.04276 -0.03665 -0.03550 -0.03131 -0.02736 -0.02229 -0.01911 -0.01384 -0.00872 -0.00724 -0.00572 0.00109 0.00448 0.00554 0.00981 0.01321 0.01426 0.01719 0.02098 0.02595 0.02727 0.02827 0.03947 0.03977 0.04703 0.04742 0.05032 0.05236 0.06017 0.06146 0.06386 0.06810 0.07214 0.07775 0.08094 0.08932 0.09456 0.10125 0.10521 0.10895 0.11447 0.11660 0.12165 0.12473 0.12897 0.13534 0.14271 0.14932 0.15127 0.15639 0.16273 0.16636 0.16864 0.17021 0.17456 0.17563 0.17743 0.18109 0.18719 0.18944 0.19282 0.19612 0.20172 0.20378 0.20811 0.21487 0.22454 0.22577 0.23201 0.24122 0.24548 0.24703 0.24947 0.25476 0.26082 0.26278 0.26986 0.27666 0.27943 0.28172 0.28554 0.29560 0.29892 0.30257 0.31015 0.31237 0.31423 0.32182 0.32390 0.32689 0.33156 0.33617 0.33712 0.33836 0.34365 0.34798 0.35343 0.35755 0.35965 0.36186 0.36959 0.37290 0.37496 0.37850 0.38325 0.38620 0.38667 0.39007 0.39163 0.39893 0.39922 0.40356 0.40569 0.40761 0.41701 0.42200 0.42446 0.42936 0.43207 0.43471 0.44198 0.44428 0.44929 0.45440 0.45691 0.45783 0.46717 0.46922 0.47106 0.47296 0.47760 0.48354 0.48557 0.48898 0.49314 0.50258 0.50863 0.51260 0.51451 0.51598 0.51943 0.52195 0.52451 0.52868 0.53249 0.53404 0.53760 0.54383 0.55073 0.55357 0.55584 0.55823 0.56158 0.56677 0.56835 0.57151 0.57287 0.57318 0.57915 0.57958 0.58380 0.58622 0.58793 0.59013 0.59236 0.59730 0.59976 0.60419 0.60793 0.60954 0.61401 0.61754 0.62024 0.62303 0.62622 0.62970 0.63459 0.63706 0.63802 0.64312 0.64769 0.64888 0.65460 0.65557 0.65921 0.66583 0.66754 0.67249 0.67451 0.68019 0.68224 0.68639 0.69026 0.69674 0.70538 0.70657 0.71518 0.71734 0.72340 0.72686 0.73480 0.73832 0.74570 0.74901 0.75541 0.75747 0.76631 0.76827 0.78483 0.79226 0.79790 0.79950 0.80647 0.81229 0.82027 0.82829 0.83181 0.83417 0.85049 0.85917 0.87169 0.88283 0.88982 0.90260 0.91061 0.91441 0.91727 0.93676 0.94423 0.95438 0.95832 0.95999 0.97434 0.97820 0.98596 0.99091 0.99778 1.00880 1.01862 1.02106 1.02576 1.03038 1.03119 1.04231 1.04999 1.05135 1.06074 1.06904 1.07522 1.08157 1.09065 1.09534 1.09630 1.10006 1.10955 1.11268 1.11737 1.12152 1.12647 1.13299 1.13830 1.13915 1.14473 1.14926 1.15061 1.15589 1.16168 1.16357 1.16592 1.16742 1.17100 1.18312 1.18457 1.19519 1.19621 1.20516 1.21052 1.21439 1.21712 1.23843 1.23906 1.24379 1.24957 1.25750 1.25874 1.26892 1.27690 1.27884 1.28996 1.29330 1.30025 1.30986 1.31621 1.32072 1.32443 1.33838 1.36796 1.37989 1.38736 1.39423 1.41115 1.41283 1.42570 1.42814 1.43652 1.43905 1.44571 1.46842 1.49464 1.49997 1.52183 1.52439 1.52869 1.53510 1.54656 1.55999 1.56145 1.56989 1.57465 1.58458 1.58773 1.58839 1.59510 1.59610 1.60025 1.60534 1.61078 1.61157 1.61290 1.61938 1.62174 1.62837 1.63284 1.63973 1.64065 1.64635 1.64970 1.65409 1.65504 1.65647 1.66130 1.66308 1.66603 1.66736 1.67241 1.67472 1.67605 1.67959 1.68043 1.68491 1.68580 1.69726 1.69859 1.70070 1.70445 1.70953 1.71373 1.71582 1.72617 1.73442 1.73692 1.74258 1.74702 1.76435 1.77092 1.77730 1.77981 1.78745 1.79239 1.80110 1.80856 1.81745 1.82178 1.82518 1.82778 1.83451 1.83970 1.84041 1.84790 1.84929 1.85643 1.85802 1.86150 1.86533 1.87082 1.87495 1.87908 1.88119 1.88430 1.89071 1.89395 1.89913 1.90123 1.90775 1.91047 1.91355 1.91734 1.92950 1.93672 1.94435 1.94690 1.95558 1.96664 1.97260 1.97426 1.98027 1.98759 1.98913 1.99973 2.00590 2.00874 2.01709 2.02274 2.02636 2.03056 2.03643 2.04484 2.05306 2.05710 2.06992 2.07387 2.08182 2.08500 2.09174 2.09779 2.10285 2.11005 2.11563 2.12356 2.13695 2.13991 2.14241 2.15236 2.16843 2.17581 2.17969 2.18468 2.18710 2.19039 2.19829 2.21864 2.22386 2.22884 2.24160 2.24660 2.25427 2.25910 2.26812 2.27078 2.28118 2.29005 2.29281 2.29851 2.30021 2.30329 2.30584 2.31520 2.31773 2.32244 2.32858 2.33276 2.34035 2.35626 2.36741 2.37913 2.38232 2.40936 2.41272 2.43822 2.44167 2.45424 2.45950 2.46841 2.47873 2.48471 2.49604 2.50313 2.50763 2.51283 2.51507 2.52942 2.54346 2.54932 2.56469 2.56959 2.57187 2.57823 2.58578 2.59283 2.59718 2.59920 2.60173 2.61171 2.61832 2.62226 2.63218 2.64654 2.65149 2.65347 2.66295 2.66684 2.67780 2.69112 2.69328 2.69938 2.70286 2.70976 2.72075 2.72663 2.74517 2.75308 2.76523 2.78081 2.78312 2.78898 2.79836 2.81584 2.83083 2.83551 2.84381 2.85572 2.85740 2.87918 2.89306 2.89475 2.91119 2.91437 2.91864 2.92518 2.95112 2.95696 2.97184 2.97677 2.98968 2.99161 3.00027 3.02370 3.05263 3.10980 3.11471 3.20057 3.21222 3.24397 3.29289 3.40087 3.49092 3.49377 3.49580 3.57091 45.08655 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 Ru Cl S O N N N C H H H C H H H 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 H H C C H C H C C H C H C C H C H C H C C H C H C C C 0.265291 -0.510401 0.439176 -0.489068 -0.249072 -0.482454 -0.204098 -0.044572 0.079196 0.083001 0.097298 -0.034715 0.073974 0.119246 0.079658 0.136824 0.038993 0.007121 0.034371 0.089484 0.035549 0.005969 0.014102 -0.028519 0.277127 0.068634 0.035331 0.257873 0.056230 0.066934 -0.050424 0.034828 0.017902 0.075730 0.032999 0.016569 0.029215 0.111106 0.040456 0.188449 0.079739 0.078044 -0.089764 -0.010275 -0.028617 -0.039674 -0.017252 0.070720 -0.009137 -0.015499 0.000242 -0.010603 0.058687 -0.028093 -0.010635 0.046226 0.002082 -0.034392 -0.019210 0.064877 -0.024054 -0.027331 -0.050547 -0.031748 0.088710 0.068003 0.074187 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 16 18 20 22 24 25 28 31 32 34 36 38 40 43 44 46 48 49 51 53 54 56 58 60 61 63 65 66 67 Ru Cl S O 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 C C 0.265291 -0.510401 0.439176 -0.489068 -0.249072 -0.482454 -0.204098 0.214923 0.238164 0.175817 0.041492 0.125032 0.020071 -0.028519 0.381092 0.381037 -0.050424 0.052730 0.108729 0.045784 0.151563 0.346232 -0.089764 -0.038893 -0.056926 0.070720 -0.024636 -0.010361 0.058687 -0.038728 0.048308 -0.053602 0.064877 -0.051385 -0.082294 0.088710 0.068003 0.074187 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.000 0.000 0.000 0.000 0.000 0.000 938.803 77.370 884.085 130.757 45.011 518.605 3.0109 0.8311 -4.2594 5.2819 -161.6125 -176.3734 -249.7790 6.0729 11.2554 -0.6682 34.3091 19.5482 -53.8573 6.0729 11.2554 -0.6682 92.4550 -16.0164 -15.6272 131.7787 17.4799 10.4054 72.7931 15.5017 -62.1416 -80.9990 -18517.4426 -5296.5952 -2001.3641 -132.8287 840.8336 11.9823 -156.3519 7.4825 -105.3380 -3941.5224 -4253.8903 -1266.4875 -127.5497 -132.6417 64.5788