2-Dec-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,.3653;2.0552,-1.5016,2.3203;4.5449,-1.009,.2383;5.3588,-.6754,-.9943;2.9354,1.7532,-.8697;.5016,.8427,.2188;1.3718,-1.5678,-.5455;4.8187,-2.7657,.54;5.9155,-2.8944,.64;4.4612,-3.3034,-.351;4.2804,-3.0607,1.4488;5.4265,-.3093,1.6653;6.467,-.6491,1.6199;4.9113,-.6084,2.5876;5.4002,.7846,1.5357;4.0697,2.0648,-1.5308;4.8149,1.218,-1.6177;4.241,3.3495,-2.0771;5.1757,3.5897,-2.5939;3.1786,4.3111,-1.9949;3.2679,5.319,-2.4549;1.9931,3.9709,-1.3301;1.1458,4.6879,-1.2764;1.9098,2.6853,-.7573;.7276,2.3058,.1262;.9299,2.6728,1.1377;-.1867,2.8183,-.2345;.0241,.3388,-1.1107;-1.0208,.605,-1.2773;.6257,.8323,-1.8837;.2428,-1.1393,-1.1718;-.6292,-2.0098,-1.8063;-1.5214,-1.6226,-2.2935;-.3777,-3.3846,-1.763;-1.0354,-4.0973,-2.2545;.7499,-3.8323,-1.0536;.9649,-4.8836,-.9548;1.5861,-2.8966,-.4394;2.4205,-3.2116,.1696;-.4258,.4925,1.342;.0435,.9013,2.2519;-.3733,-.5931,1.463;-1.8422,.9784,1.1909;-2.1427,2.316,1.5096;-1.357,2.9574,1.9219;-3.4043,2.8674,1.3034;-3.606,3.9119,1.5627;-4.4526,2.0749,.7984;-5.7592,2.6233,.5604;-5.9259,3.6801,.7809;-6.7705,1.8348,.0736;-7.7591,2.2642,-.1046;-6.555,.4401,-.2079;-7.5884,-.377,-.6991;-8.5717,.0484,-.8798;-7.3726,-1.7326,-.9347;-8.1748,-2.366,-1.312;-6.107,-2.3034,-.6992;-5.9451,-3.3678,-.8859;-5.0585,-1.5081,-.2283;-3.7492,-2.0609,.0626;-3.5982,-3.1329,-.0882;-2.7387,-1.2717,.5061;-1.7715,-1.748,.7308;-2.896,.1415,.7363;-4.1969,.6933,.5188;-5.266,-.118,.0266; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1471629.1.llarga3d.q/Gau-8666.inp" -scrdir="/sgetmp/1471629.1.llarga3d.q/" nproc=20 mem=150Gb # b3lyp/gen pseudo=read gfinput EmpiricalDispersion=GD3BJ IRC=(CalcFC, 1/6=50,7=1,10=4,18=10,22=9,26=3,38=1,42=100,44=3,172=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=9,26=3,42=100,44=3/23(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=9,26=3,42=100,44=3/23(-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 Ru2b 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 = 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 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 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,.3653;2.0552,-1.5016,2.3203;4.5449,-1.009,.2383;5.3588,-.6754,-.9943;2.9354,1.7532,-.8696;.5016,.8427,.2188;1.3718,-1.5678,-.5455;4.8187,-2.7657,.54;5.9155,-2.8944,.64;4.4612,-3.3033,-.351;4.2804,-3.0607,1.4488;5.4265,-.3093,1.6653;6.467,-.6491,1.6199;4.9113,-.6084,2.5876;5.4002,.7846,1.5357;4.0697,2.0648,-1.5307;4.8149,1.218,-1.6177;4.241,3.3495,-2.0771;5.1756,3.5898,-2.5939;3.1786,4.3111,-1.9949;3.2679,5.319,-2.4549;1.9931,3.9709,-1.3301;1.1458,4.6879,-1.2764;1.9098,2.6853,-.7573;.7276,2.3058,.1262;.9299,2.6728,1.1377;-.1867,2.8183,-.2345;.0241,.3388,-1.1107;-1.0207,.605,-1.2773;.6257,.8323,-1.8837;.2428,-1.1393,-1.1718;-.6292,-2.0098,-1.8063;-1.5214,-1.6226,-2.2935;-.3777,-3.3846,-1.763;-1.0354,-4.0973,-2.2545;.7499,-3.8323,-1.0536;.965,-4.8836,-.9548;1.5861,-2.8966,-.4394;2.4205,-3.2116,.1696;-.4258,.4925,1.342;.0435,.9013,2.2519;-.3733,-.5931,1.463;-1.8422,.9784,1.191;-2.1427,2.316,1.5096;-1.357,2.9574,1.9219;-3.4043,2.8674,1.3034;-3.606,3.9119,1.5627;-4.4526,2.0749,.7984;-5.7592,2.6233,.5603;-5.9259,3.6801,.7808;-6.7705,1.8348,.0736;-7.7591,2.2642,-.1046;-6.555,.4401,-.2079;-7.5884,-.377,-.6991;-8.5717,.0484,-.8798;-7.3726,-1.7326,-.9347;-8.1748,-2.366,-1.312;-6.107,-2.3034,-.6992;-5.9451,-3.3678,-.8858;-5.0585,-1.5081,-.2283;-3.7492,-2.0609,.0626;-3.5982,-3.1329,-.0882;-2.7387,-1.2717,.5061;-1.7715,-1.748,.7308;-2.896,.1415,.7363;-4.1969,.6933,.5188;-5.266,-.118,.0266; 0.1640510 0.0528584 0.0453416 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:2.4206,-.1266,.4068;2.0128,-1.4819,2.3238;4.5664,-.9503,.3355;5.3468,-.7914,-.9403;2.7812,1.5225,-.8822;.4567,.8488,.3076;1.4572,-1.4321,-.7847;4.8718,-2.6491,.9009;5.9453,-2.7273,1.1148;4.6271,-3.3052,.0571;4.2434,-2.8581,1.776;5.4473,-.0529,1.6487;6.5048,-.3472,1.6016;4.9911,-.2975,2.6181;5.3467,1.0181,1.4255;3.8405,1.7024,-1.6994;4.5022,.8398,-1.8177;4.0964,2.9255,-2.3157;4.9738,3.0259,-2.9559;3.2254,3.9935,-2.1026;3.401,4.9629,-2.5733;2.1124,3.7956,-1.2822;1.3955,4.5985,-1.1015;1.9198,2.5546,-.6819;.7685,2.2933,.2569;1.0442,2.6071,1.2772;-.1094,2.8903,-.0381;-.0881,.4033,-1.0069;-1.1691,.5875,-1.0705;.3951,.9959,-1.7968;.2362,-1.0388,-1.2344;-.6359,-1.9309,-1.8505;-1.6122,-1.5756,-2.1785;-.2638,-3.2669,-2.0011;-.9395,-3.983,-2.4722;.9829,-3.6662,-1.5221;1.3244,-4.7,-1.6032;1.8129,-2.7253,-.9233;2.7853,-3.01,-.5308;-.4666,.5023,1.4545;.0018,.9284,2.3511;-.4073,-.5821,1.5765;-1.8816,.9949,1.2897;-2.1764,2.3357,1.5821;-1.3993,2.9693,2.0162;-3.4361,2.8792,1.356;-3.6328,3.9264,1.5958;-4.4703,2.0896,.8256;-5.7753,2.6281,.5575;-5.9522,3.6859,.7653;-6.7732,1.8444,.0595;-7.761,2.2665,-.1397;-6.5592,.449,-.2083;-7.5786,-.3781,-.7117;-8.562,.0542,-.9106;-7.3488,-1.7333,-.9521;-8.1553,-2.3597,-1.3389;-6.0973,-2.2932,-.6959;-5.9237,-3.3566,-.8772;-5.0475,-1.5027,-.196;-3.7511,-2.043,.0956;-3.5863,-3.1124,-.0599;-2.7398,-1.2608,.5729;-1.7821,-1.7267,.8;-2.9182,.1492,.8115;-4.2171,.7066,.5626;-5.2706,-.1138,.0522; 0.1693596 0.0523395 0.0461637 24 -2390.38523336 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. 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= 1.74D-01 1.47D-01. AX will form 72 AO Fock derivatives at one time. 198 vectors produced by pass 1 Test12= 8.25D-14 1.00D-09 XBig12= 1.07D-01 6.98D-02. 198 vectors produced by pass 2 Test12= 8.25D-14 1.00D-09 XBig12= 1.64D-03 6.89D-03. 198 vectors produced by pass 3 Test12= 8.25D-14 1.00D-09 XBig12= 9.85D-06 3.34D-04. 198 vectors produced by pass 4 Test12= 8.25D-14 1.00D-09 XBig12= 3.68D-08 1.83D-05. 198 vectors produced by pass 5 Test12= 8.25D-14 1.00D-09 XBig12= 5.64D-11 7.97D-07. 44 vectors produced by pass 6 Test12= 8.25D-14 1.00D-09 XBig12= 6.22D-14 2.40D-08. 13 vectors produced by pass 7 Test12= 8.25D-14 1.00D-09 XBig12= 9.89D-15 5.06D-09. 7 vectors produced by pass 8 Test12= 8.25D-14 1.00D-09 XBig12= 7.21D-15 6.60D-09. 4 vectors produced by pass 9 Test12= 8.25D-14 1.00D-09 XBig12= 2.27D-15 2.43D-09. 3 vectors produced by pass 10 Test12= 8.25D-14 1.00D-09 XBig12= 1.72D-15 2.75D-09. 3 vectors produced by pass 11 Test12= 8.25D-14 1.00D-09 XBig12= 2.04D-15 2.13D-09. 2 vectors produced by pass 12 Test12= 8.25D-14 1.00D-09 XBig12= 1.89D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.61D-15 Solved reduced A of dimension 1267 with 204 vectors. End of Minotr F.D. properties file 721 does not exist. 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 0.010584442 0.011141751 0.002499918 0.001121263 0.006137532 -0.002161291 0.005834836 0.006251571 -0.005512783 -0.006290332 -0.001126859 0.005632155 -0.030197546 0.004545164 0.008160329 0.003236367 0.005021564 -0.008718034 -0.004473967 -0.002691659 -0.008277216 0.007461521 -0.003028374 0.000320185 -0.007098447 -0.000007519 -0.000894908 0.001242009 0.001492004 0.002122794 -0.000335107 -0.001006618 0.000684333 -0.000971368 0.003029164 -0.001370758 0.001684689 -0.001591547 0.000546145 0.000448552 -0.000396594 0.000501801 -0.001092530 -0.001817136 0.000318192 0.001106696 -0.003380751 -0.002480280 -0.011775642 0.018066038 0.002311312 -0.016662948 0.010645011 0.000221187 -0.002515681 0.000237230 0.000853763 0.017324727 -0.010413778 -0.003104256 0.002547571 -0.012186274 0.004439505 0.001474741 -0.010065168 0.000184670 0.009312389 -0.009586123 0.001616441 0.014487870 -0.010249723 0.002157038 0.001418143 -0.000100697 -0.010111572 0.000256792 0.001303024 0.004050664 0.003791554 -0.001271845 0.002107505 0.005209537 -0.000848056 0.007068847 -0.006208975 0.000324119 -0.000567956 0.001640328 0.000686587 -0.001561516 0.001923269 0.004992578 -0.002396319 -0.001132193 -0.008571897 0.000562119 -0.000836762 0.001566201 -0.000320378 0.011862312 0.000799106 0.004226041 -0.002656653 -0.000977112 -0.001178355 -0.007890172 0.016219863 -0.002281986 0.002642421 -0.008830196 0.001201688 -0.005115762 -0.003881986 -0.005967575 0.002438437 -0.000153077 -0.000025559 -0.001489851 -0.002853342 0.007363537 -0.001650139 -0.000065884 -0.002200172 0.000152810 0.000093048 -0.000552491 -0.005089009 0.004966097 0.001368383 0.001349590 0.003067172 -0.002637297 -0.001086504 -0.001541995 0.000243702 -0.000761804 -0.002982714 0.002756363 0.001380424 -0.001543325 -0.000740795 0.002854335 0.002202505 -0.001268312 -0.004504165 -0.007618361 -0.002486652 -0.000565170 -0.000286626 -0.000255909 0.006442454 0.005045764 0.002351917 -0.000303815 -0.000920411 -0.000198767 -0.003503079 0.007455853 0.000524416 0.002264979 -0.005526114 0.001076068 -0.003085206 0.002855772 -0.000467984 0.010478611 -0.004798796 0.000072278 -0.002373524 0.000145103 -0.000186651 -0.012227656 0.004722639 -0.003180368 0.000467351 0.000285186 0.000557666 0.013398825 -0.004855418 0.005510097 -0.013610876 0.003156753 -0.006000499 0.000650760 0.000315708 0.000635185 0.015071647 -0.004262212 0.004584064 -0.006895261 0.003998073 -0.001346069 0.002337156 -0.002996646 -0.000343089 -0.005007075 0.006345896 0.000640022 0.001507809 -0.004679240 -0.000674529 0.030197546 0.005746035 14 -2390.38990720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.38980126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 14 -2390.39208001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39207297 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39336782 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39335991 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39421244 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39420757 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39490412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39490276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39552885 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39610585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39664230 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39714262 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39761023 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39804807 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.39845882 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39884500 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39920901 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39955312 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39987945 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.40018995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.40048636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.40077026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40104297 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40130566 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40155932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40180478 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40204273 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40227377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40249838 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40271700 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40292997 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40313763 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40334026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40353809 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40373136 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40392028 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40410503 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40428577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40428577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40446265 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40446266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40463581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40480537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40480538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40497145 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40497146 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40513416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40529361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40529361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40544990 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40544991 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40560317 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40560318 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40575352 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40575352 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40590107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40590108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40604596 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40604597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40618831 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40618832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40632825 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40632826 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40646591 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40646592 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40660140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40660141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40673485 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40673485 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40686634 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40686635 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40699598 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40699599 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40712383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40712384 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40724999 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40725000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40725000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40737450 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40737451 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40737450 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40737449 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40737447 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40737445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40737442 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40737437 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40737432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40737422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40737412 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40737392 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40737377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40737338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40737318 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40737247 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40737231 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40737114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40737121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40736955 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40737011 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40736805 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40736922 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40736692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736863 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736620 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736828 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736579 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736808 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736557 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736799 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736546 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736793 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736541 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736791 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736538 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736790 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736789 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736789 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736788 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736788 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736788 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736788 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40736536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -14.49496 -10.37641 -10.36532 -10.36005 -10.35561 -10.35539 -10.35397 -10.34164 -10.33394 -10.32998 -10.32950 -10.32737 -10.32588 -10.32453 -10.32311 -10.32275 -10.29458 -10.29280 -10.28691 -10.28655 -10.28629 -10.28287 -10.28154 -10.28115 -10.28074 -10.28042 -10.27917 -10.27536 -10.27379 -10.27370 -10.27136 -10.27096 -9.49933 -8.17575 -7.26555 -7.26047 -7.26016 -6.14379 -6.14288 -6.13927 -3.12681 -1.97475 -1.96735 -1.95736 -1.12172 -1.09792 -1.07733 -1.05754 -0.97258 -0.93357 -0.92724 -0.92254 -0.91810 -0.91031 -0.90787 -0.90060 -0.87907 -0.85593 -0.84420 -0.83636 -0.82947 -0.82894 -0.82258 -0.80835 -0.79051 -0.76799 -0.76154 -0.75322 -0.73901 -0.72325 -0.72014 -0.71208 -0.70663 -0.69524 -0.68437 -0.66015 -0.64862 -0.63514 -0.62797 -0.62679 -0.61381 -0.60487 -0.60411 -0.60251 -0.59744 -0.58950 -0.58858 -0.58389 -0.57570 -0.57270 -0.57128 -0.56893 -0.55820 -0.55515 -0.55444 -0.54842 -0.54138 -0.53475 -0.53439 -0.53070 -0.52787 -0.52320 -0.51955 -0.51853 -0.51146 -0.50936 -0.50569 -0.50087 -0.49901 -0.49166 -0.49134 -0.48775 -0.48411 -0.48093 -0.48047 -0.47159 -0.45611 -0.45409 -0.45071 -0.44982 -0.43656 -0.43319 -0.42805 -0.42560 -0.41756 -0.41259 -0.40690 -0.39590 -0.39014 -0.38756 -0.38578 -0.38457 -0.37665 -0.36526 -0.36357 -0.34747 -0.34429 -0.32464 -0.32050 -0.31441 -0.28898 -0.19775 -0.17211 -0.16290 -0.15336 -0.15016 -0.14270 -0.14014 -0.12057 -0.09811 -0.08562 -0.07623 -0.07196 -0.06289 -0.05028 -0.04429 -0.04265 -0.03714 -0.03608 -0.03257 -0.02798 -0.02160 -0.02049 -0.01709 -0.01216 -0.00766 -0.00321 -0.00089 0.00455 0.00514 0.00658 0.01137 0.01552 0.01620 0.02162 0.02415 0.02614 0.03260 0.03607 0.04153 0.04483 0.04837 0.05152 0.05447 0.05585 0.06006 0.06328 0.06919 0.07575 0.07713 0.08149 0.08308 0.09109 0.09559 0.09821 0.10590 0.11337 0.11601 0.12071 0.12210 0.13194 0.13630 0.14500 0.14717 0.15012 0.15775 0.16273 0.16692 0.16789 0.17060 0.17441 0.17688 0.18079 0.18184 0.18376 0.19218 0.19632 0.19853 0.20932 0.21077 0.21795 0.22031 0.22311 0.22711 0.23245 0.24456 0.24768 0.24971 0.25425 0.25687 0.26131 0.26425 0.26778 0.27210 0.27496 0.28435 0.28736 0.29010 0.29831 0.30030 0.30674 0.31209 0.31327 0.31824 0.32359 0.32579 0.33073 0.33305 0.33670 0.33897 0.34530 0.34836 0.34956 0.35220 0.35607 0.36042 0.36168 0.36649 0.37109 0.37347 0.37980 0.38252 0.38366 0.38957 0.39198 0.39719 0.39970 0.40161 0.40797 0.41096 0.41995 0.42235 0.42344 0.42564 0.42975 0.43304 0.43874 0.44423 0.44687 0.45055 0.45506 0.46165 0.46628 0.46805 0.47190 0.47479 0.47999 0.48631 0.48726 0.49188 0.49343 0.50105 0.50447 0.50746 0.51100 0.51772 0.52118 0.52436 0.52715 0.53131 0.53185 0.53384 0.53988 0.54538 0.54957 0.55506 0.55725 0.55986 0.56233 0.56293 0.56637 0.56870 0.57397 0.57541 0.57699 0.57846 0.58162 0.58424 0.58550 0.58634 0.58681 0.59503 0.59929 0.60411 0.60492 0.61028 0.61153 0.61462 0.61804 0.62046 0.62295 0.62671 0.62975 0.63322 0.63826 0.63907 0.64270 0.64719 0.65075 0.65332 0.65733 0.66227 0.66822 0.67197 0.67520 0.68011 0.68532 0.68784 0.69186 0.69397 0.70249 0.70423 0.71517 0.71788 0.72483 0.72710 0.72984 0.73865 0.74396 0.75027 0.75428 0.75768 0.76679 0.77580 0.78086 0.78385 0.79404 0.80076 0.81053 0.81567 0.82252 0.82692 0.83407 0.84421 0.85058 0.85910 0.86734 0.87783 0.88708 0.89071 0.90075 0.91377 0.92695 0.92974 0.93502 0.94421 0.95490 0.96103 0.96920 0.98099 0.98353 0.99109 0.99813 1.00363 1.00714 1.01779 1.02304 1.02618 1.03411 1.03956 1.04186 1.04880 1.06504 1.06899 1.07645 1.08273 1.09023 1.09231 1.09714 1.10112 1.10919 1.11272 1.11728 1.12561 1.12677 1.13002 1.13510 1.14322 1.14335 1.15034 1.15243 1.15570 1.15982 1.16226 1.16695 1.17009 1.17555 1.18577 1.18835 1.19736 1.20291 1.20459 1.21310 1.21541 1.22811 1.23097 1.23514 1.24367 1.24820 1.25335 1.25830 1.26655 1.27602 1.27792 1.28665 1.29034 1.29826 1.30375 1.32471 1.32933 1.33382 1.34355 1.35969 1.37901 1.38667 1.40353 1.40879 1.41905 1.41981 1.43123 1.43452 1.43577 1.45591 1.46801 1.48427 1.48990 1.50556 1.52334 1.53164 1.53993 1.54119 1.54702 1.55591 1.56456 1.57183 1.57688 1.58014 1.58573 1.59241 1.59649 1.60004 1.60382 1.60580 1.60824 1.61178 1.61327 1.62005 1.62169 1.62787 1.63076 1.63880 1.64020 1.64307 1.64622 1.65054 1.65237 1.65482 1.65830 1.66365 1.66630 1.66650 1.67194 1.67547 1.68093 1.68344 1.68839 1.69040 1.69396 1.69853 1.70074 1.70315 1.70808 1.71203 1.71557 1.72186 1.73058 1.73306 1.74426 1.74688 1.75768 1.76971 1.77486 1.78642 1.78776 1.79886 1.80245 1.80761 1.81514 1.81848 1.82172 1.82348 1.83204 1.83634 1.83838 1.84400 1.84693 1.84864 1.85147 1.85664 1.86183 1.86763 1.87362 1.87615 1.88338 1.88666 1.89006 1.89382 1.89564 1.90399 1.90848 1.91218 1.91531 1.91995 1.92514 1.93388 1.93736 1.94306 1.95941 1.96484 1.96686 1.97159 1.97952 1.98552 1.98936 2.00082 2.00351 2.01317 2.01642 2.02361 2.02492 2.02883 2.03593 2.04160 2.05642 2.06145 2.06930 2.06977 2.07448 2.07682 2.08433 2.09329 2.09807 2.10575 2.10983 2.11459 2.12516 2.13661 2.13937 2.15170 2.16368 2.17356 2.17787 2.18242 2.18950 2.19594 2.20634 2.21569 2.22171 2.22682 2.22865 2.23399 2.24260 2.25386 2.26100 2.26287 2.27281 2.27674 2.28984 2.29155 2.29426 2.29593 2.30051 2.30779 2.31061 2.31837 2.31990 2.32548 2.34006 2.34824 2.35828 2.37382 2.39496 2.40577 2.41434 2.42922 2.43345 2.43528 2.43960 2.45694 2.46461 2.47410 2.49145 2.50256 2.50615 2.51042 2.52414 2.53181 2.54418 2.54970 2.55666 2.56291 2.56753 2.56827 2.57605 2.58291 2.58775 2.59662 2.59910 2.61161 2.61519 2.61675 2.62626 2.63184 2.64683 2.65033 2.66477 2.66873 2.67284 2.68863 2.69120 2.69353 2.69658 2.70030 2.71302 2.72476 2.73361 2.74697 2.76097 2.77310 2.78370 2.78495 2.79366 2.81230 2.81516 2.83187 2.84610 2.85117 2.86512 2.87285 2.88094 2.89082 2.89360 2.90929 2.91344 2.92397 2.92999 2.94993 2.95347 2.96808 2.98655 2.99201 3.00481 3.02760 3.04989 3.10577 3.11282 3.17755 3.21636 3.23190 3.29099 3.39761 3.42929 3.49060 3.49521 3.56871 45.10136 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 0.240031 -0.556215 0.437513 -0.503484 -0.241439 -0.482054 -0.187400 -0.052738 0.082965 0.087094 0.119722 -0.052420 0.079632 0.122964 0.083846 0.078190 0.104566 0.004372 0.039330 0.070189 0.049165 0.001939 0.031149 -0.027098 0.237303 0.065111 0.047555 0.273856 0.045330 0.070539 -0.032874 0.036462 0.017050 0.073398 0.029147 0.020688 0.021129 0.145344 0.043762 0.202949 0.062152 0.094788 -0.109442 -0.007043 -0.029363 -0.039232 -0.016110 0.060827 -0.009808 -0.015152 -0.002773 -0.009490 0.058213 -0.021398 -0.013250 0.042260 0.000982 -0.039980 -0.017559 0.050179 -0.017507 -0.025030 -0.060253 -0.016014 0.095757 0.073399 0.084279 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 0.240031 -0.556215 0.437513 -0.503484 -0.241439 -0.482054 -0.187400 0.237043 0.234022 0.182756 0.043702 0.119353 0.033088 -0.027098 0.349968 0.389725 -0.032874 0.053512 0.102546 0.041817 0.189106 0.359890 -0.109442 -0.036406 -0.055342 0.060827 -0.024959 -0.012263 0.058213 -0.034648 0.043242 -0.057539 0.050179 -0.042537 -0.076267 0.095757 0.073399 0.084279 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 924.952 62.224 880.149 115.997 58.949 514.983 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8034 2.6265 -3.9160 6.0581 -161.0355 -178.5299 -247.4032 7.1056 12.1023 2.0641 34.6207 17.1263 -51.7470 7.1056 12.1023 2.0641 81.4831 8.2138 -7.5404 125.4243 5.2564 17.1101 95.1093 25.3336 -69.0403 -78.4359 -18316.8940 -5270.0985 -2264.8602 -60.3542 917.9943 159.4889 0.7252 59.1296 68.7723 -3929.2765 -4104.9023 -1308.7655 -96.3468 -133.6719 163.4466