30-Apr-2026 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:-2.5103,.0135,-.1219;-3.1721,1.5687,-1.8556;-3.5323,-1.7769,-1.6739;-3.6369,-3.2027,-1.1988;-2.7012,1.4775,1.2209;-.5345,.7698,.03;-1.6814,-1.4389,1.1458;-2.9454,-1.736,-3.3818;-3.594,-2.3814,-3.99;-1.9206,-2.1372,-3.3582;-2.9474,-.6904,-3.7176;-5.2354,-1.168,-1.9086;-5.7257,-1.8786,-2.5874;-5.2045,-.145,-2.3104;-5.7219,-1.1892,-.924;-3.7882,1.541,2.0108;-4.4662,.6814,1.9557;-4.0291,2.6317,2.8264;-4.9201,2.6529,3.4532;-3.1086,3.6861,2.8279;-3.2665,4.556,3.4686;-1.9775,3.6062,2.0064;-1.2424,4.413,1.9875;-1.8039,2.4872,1.2009;-.6901,2.256,.2186;-.9771,2.6813,-.7557;.2584,2.7116,.5432;.0657,.2137,1.2859;1.1614,.2627,1.2353;-.2397,.8677,2.1187;-.4291,-1.1663,1.584;.314,-2.0869,2.3211;1.3256,-1.8299,2.639;-.249,-3.3237,2.6271;.3102,-4.0606,3.2069;-1.5338,-3.6059,2.1606;-2.0151,-4.5658,2.3572;-2.2193,-2.6436,1.4181;-3.1935,-2.8575,.9798;.2824,.4475,-1.2051;-.262,.92,-2.0345;.1988,-.6376,-1.3344;1.7154,.9091,-1.157;2.0192,2.2196,-1.5518;1.2181,2.8598,-1.9342;3.3154,2.7287,-1.4884;3.5175,3.7516,-1.8102;4.373,1.9289,-1.0261;5.721,2.4205,-.9476;5.9148,3.452,-1.2503;6.7376,1.6301,-.5094;7.758,2.0166,-.4499;6.5049,.2695,-.1132;7.5403,-.5673,.3389;8.5568,-.1706,.393;7.2893,-1.8872,.7124;8.1082,-2.5215,1.058;5.9947,-2.4067,.6433;5.799,-3.4424,.9312;4.9286,-1.6053,.1991;3.5858,-2.1056,.1031;3.3944,-3.1473,.3732;2.5612,-1.3187,-.3324;1.5631,-1.7508,-.4039;2.7657,.0566,-.7147;4.1036,.5744,-.6385;5.1737,-.2523,-.1847; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1545415.1.llarga3d.q/Gau-32693.inp" -scrdir="/sgetmp/1545415.1.llarga3d.q/" nproc=32 mem=150Gb # b3lyp/gen pseudo=read gfinput EmpiricalDispersion=GD3BJ IRC=(CalcFC, 1/6=50,7=1,8=30,10=4,18=10,22=9,26=3,38=1,42=100,44=3,101=3,102=1,103=5,172=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=1,8=30,10=4,18=10,22=9,26=3,42=100,44=3,101=3,102=1,103=5/23(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=1,8=30,18=10,22=9,26=3,42=100,44=3,101=3,102=1,103=5/23(-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_INT1 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:-2.5103,.0135,-.1219;-3.1721,1.5687,-1.8556;-3.5323,-1.7769,-1.6739;-3.6369,-3.2027,-1.1988;-2.7012,1.4775,1.2209;-.5345,.7698,.03;-1.6814,-1.439,1.1458;-2.9454,-1.736,-3.3818;-3.594,-2.3814,-3.99;-1.9206,-2.1372,-3.3582;-2.9474,-.6904,-3.7176;-5.2354,-1.168,-1.9086;-5.7257,-1.8786,-2.5874;-5.2045,-.145,-2.3104;-5.7219,-1.1892,-.924;-3.7882,1.541,2.0108;-4.4663,.6814,1.9557;-4.0291,2.6317,2.8264;-4.9201,2.6529,3.4532;-3.1086,3.6861,2.8279;-3.2665,4.556,3.4686;-1.9775,3.6062,2.0064;-1.2424,4.413,1.9875;-1.804,2.4872,1.2009;-.6901,2.256,.2186;-.9771,2.6813,-.7557;.2584,2.7116,.5432;.0657,.2137,1.2859;1.1614,.2627,1.2353;-.2397,.8677,2.1187;-.4291,-1.1663,1.584;.314,-2.0869,2.3211;1.3256,-1.8299,2.639;-.249,-3.3237,2.6271;.3102,-4.0606,3.2069;-1.5338,-3.6059,2.1606;-2.0151,-4.5658,2.3572;-2.2193,-2.6436,1.418;-3.1935,-2.8575,.9798;.2824,.4475,-1.2051;-.262,.92,-2.0345;.1988,-.6376,-1.3344;1.7154,.9091,-1.157;2.0192,2.2196,-1.5518;1.2181,2.8598,-1.9342;3.3154,2.7287,-1.4883;3.5175,3.7516,-1.8102;4.373,1.9289,-1.0261;5.721,2.4205,-.9476;5.9148,3.452,-1.2503;6.7376,1.6301,-.5094;7.758,2.0166,-.4498;6.5049,.2695,-.1132;7.5403,-.5673,.3389;8.5568,-.1706,.3929;7.2893,-1.8872,.7124;8.1082,-2.5214,1.058;5.9947,-2.4067,.6433;5.799,-3.4424,.9312;4.9286,-1.6053,.1991;3.5858,-2.1056,.1031;3.3944,-3.1473,.3732;2.5612,-1.3187,-.3324;1.5631,-1.7508,-.4039;2.7657,.0566,-.7147;4.1036,.5744,-.6385;5.1737,-.2523,-.1848; 0.1432546 0.0535554 0.0488985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.6062,.0058,-.1069;-3.3266,1.6112,-1.7611;-3.1173,-1.6809,-1.6832;-2.9564,-3.1262,-1.3063;-2.7319,1.5325,1.2813;-.6039,.6982,-.0048;-1.8066,-1.4514,1.2003;-2.6098,-1.4779,-3.4076;-3.1883,-2.192,-4.009;-1.5417,-1.7281,-3.4443;-2.785,-.4347,-3.7011;-4.9126,-1.3812,-1.849;-5.3119,-2.2291,-2.423;-5.0869,-.4099,-2.3289;-5.337,-1.393,-.8343;-3.7602,1.688,2.1302;-4.4906,.8758,2.1618;-3.8933,2.8262,2.9178;-4.7455,2.9236,3.5914;-2.9204,3.8238,2.8225;-2.9953,4.73,3.4267;-1.8457,3.648,1.9469;-1.0663,4.406,1.853;-1.7831,2.4883,1.1786;-.7183,2.187,.161;-1.0252,2.6015,-.809;.2529,2.6175,.4452;.0036,.1395,1.2486;1.0982,.1576,1.1818;-.2783,.8023,2.0793;-.5192,-1.2266,1.5635;.2346,-2.1783,2.2426;1.2746,-1.963,2.4914;-.3583,-3.3969,2.5819;.2102,-4.1604,3.1165;-1.6844,-3.6209,2.2157;-2.1891,-4.5594,2.4476;-2.3713,-2.6307,1.5167;-3.3909,-2.7925,1.1702;.2091,.3487,-1.237;-.3379,.8004,-2.0743;.1314,-.7393,-1.3415;1.644,.8227,-1.2021;1.9323,2.1335,-1.617;1.127,2.7535,-2.0179;3.2163,2.6624,-1.5467;3.405,3.6856,-1.8788;4.2851,1.8882,-1.0627;5.6212,2.41,-.9704;5.796,3.4438,-1.2767;6.6506,1.6386,-.5186;7.662,2.047,-.4564;6.4378,.2749,-.1195;7.4877,-.5396,.3404;8.4957,-.1222,.3981;7.2566,-1.8633,.7166;8.0864,-2.4803,1.0676;5.9726,-2.4029,.6439;5.7958,-3.4412,.9348;4.8928,-1.6245,.1911;3.5611,-2.1473,.0885;3.3892,-3.1913,.363;2.5231,-1.381,-.3571;1.5357,-1.8364,-.4307;2.7054,-.005,-.7455;4.0331,.5367,-.6675;5.1173,-.2688,-.198; 0.1421804 0.0550837 0.0501407 25 -2390.38725419 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. 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= 1.82D-01 1.72D-01. AX will form 96 AO Fock derivatives at one time. 198 vectors produced by pass 1 Test12= 8.25D-14 1.00D-09 XBig12= 1.89D-01 8.56D-02. 198 vectors produced by pass 2 Test12= 8.25D-14 1.00D-09 XBig12= 3.88D-03 8.55D-03. 198 vectors produced by pass 3 Test12= 8.25D-14 1.00D-09 XBig12= 2.81D-05 7.12D-04. 198 vectors produced by pass 4 Test12= 8.25D-14 1.00D-09 XBig12= 9.24D-08 3.02D-05. 197 vectors produced by pass 5 Test12= 8.25D-14 1.00D-09 XBig12= 1.56D-10 1.25D-06. 48 vectors produced by pass 6 Test12= 8.25D-14 1.00D-09 XBig12= 1.70D-13 3.21D-08. 6 vectors produced by pass 7 Test12= 8.25D-14 1.00D-09 XBig12= 6.64D-15 4.92D-09. 4 vectors produced by pass 8 Test12= 8.25D-14 1.00D-09 XBig12= 4.88D-15 3.91D-09. 3 vectors produced by pass 9 Test12= 8.25D-14 1.00D-09 XBig12= 6.25D-15 5.59D-09. 2 vectors produced by pass 10 Test12= 8.25D-14 1.00D-09 XBig12= 3.55D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-15 Solved reduced A of dimension 1253 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 0.011055544 -0.002894726 -0.005775728 -0.001022315 -0.001189461 0.002943834 0.000943307 0.004767569 0.005444434 0.002667449 0.001340177 -0.001578451 -0.005990110 -0.001343889 0.001412741 -0.004902476 0.002801544 0.001464872 -0.004056686 0.001764789 -0.000650527 0.004040134 -0.001057876 -0.000593815 -0.000493244 0.000081029 0.000408244 -0.001762673 0.000569762 -0.000567270 -0.000289335 0.000249891 0.000080208 0.001774560 0.000821494 -0.001466889 -0.000689711 -0.000451261 0.000254419 0.000212490 -0.001160657 0.000481663 0.000760420 -0.000398259 0.000036942 0.000421430 -0.004430996 -0.002378789 0.001024346 0.002300391 0.000983134 0.000877578 0.005128905 0.002954275 -0.000613671 0.000321155 0.000402716 0.001697900 -0.000989972 -0.000742625 0.000193810 0.000142754 -0.000581392 -0.001378534 0.002975817 0.002833805 0.000052177 -0.000398127 -0.000308660 0.001235817 -0.003525107 -0.003399262 -0.000062052 -0.001151311 -0.001980159 0.000122343 -0.000793172 0.001305415 -0.000592001 -0.000494972 -0.000163935 -0.000251953 0.001704551 0.000505589 -0.000287534 -0.000754084 0.000014921 0.000193058 -0.001252238 -0.001106381 0.001128255 -0.000397852 0.000804128 0.000631787 0.003384941 -0.001897526 -0.000075523 0.000151991 -0.000245308 -0.002513040 -0.002648216 -0.000410288 -0.000045095 -0.000083878 0.000041571 -0.001823742 0.000545789 -0.000175056 0.000480119 0.000383787 -0.000243034 0.002199830 -0.002395064 0.001908416 -0.000868174 0.000072943 -0.000035553 -0.003897555 0.000018346 0.000257940 0.000354907 -0.000651983 0.000740328 -0.000173695 -0.000176277 -0.000420700 0.002560049 -0.002192966 0.000923328 0.001188048 0.002886764 -0.000786239 0.000840187 -0.000763548 0.000210601 -0.003208648 -0.002264231 0.000044395 0.000116613 0.000541444 -0.000093950 0.000647091 -0.002841740 0.000324033 -0.001896367 0.002615484 -0.000720301 -0.000193057 0.000122125 -0.000036822 0.002646725 -0.001968054 0.001307244 -0.000261068 0.000335157 -0.000393531 -0.001569855 -0.001758538 0.000355959 0.000931371 0.000953031 -0.000138003 0.000015106 0.000223339 -0.000024968 -0.002069544 -0.001804726 0.000119310 0.000245815 0.000313184 -0.000052272 0.001323027 0.001484512 -0.000044381 0.000216112 0.000053042 -0.000014390 -0.001703647 -0.001791966 0.000251970 0.001591644 -0.000128396 0.000093343 0.000367656 -0.000000451 0.000164187 -0.001699422 0.001668873 -0.001228699 0.000377003 -0.000416043 0.000235958 0.000535248 0.000748518 0.000444227 -0.003602193 0.003010229 -0.002044911 0.002323967 0.000086707 0.000545666 0.011055544 0.001873913 13 -2390.38819722 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.38815525 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38815520 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -2390.38864066 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.38864076 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38864038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38864077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38864062 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38864070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.38899573 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.38899771 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.38899823 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.38899865 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38899872 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38899881 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38899881 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38899883 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38899883 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38899884 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38899883 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.38932547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.38932569 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.38932582 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.38932606 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38932605 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38932614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38932612 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38932615 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38932614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38932615 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38932614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.38965576 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.38965676 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.38965693 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.38965724 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.38965725 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.38965735 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38965733 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38965737 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.38965736 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38965738 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38965737 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.38965738 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39000018 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39000085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39000104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39000129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39000130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39000140 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39000139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39000143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39000141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39000143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39000142 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39000143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39035817 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39035905 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39035919 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39035946 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39035946 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39035955 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39035954 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39035957 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39035956 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39035958 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39035957 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39035957 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39073030 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39073084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39073100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39073119 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39073121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39073129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39073128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39073131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39073130 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39073131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39073131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39073131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39111439 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39111508 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39111518 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39111539 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39111539 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39111547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39111545 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39111548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39111547 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39111549 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39111548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39150985 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39151037 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39151052 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39151071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39151073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39151080 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39151079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39151082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39151082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39151083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39151082 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39151083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39191479 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39191555 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39191566 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39191590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39191590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39191599 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39191597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39191601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39191600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39191601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39191600 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39191601 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39232875 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39232926 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39232942 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39232961 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39232964 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39232971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39232971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39232974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39232973 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39232975 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39232974 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39232975 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39274966 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39275032 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39275042 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39275064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39275064 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39275073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39275071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39275075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39275073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39275075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39275074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39275075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39317692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39317736 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39317750 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39317767 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39317770 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39317777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39317777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39317780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39317779 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39317781 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39317780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39317781 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39317781 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39360856 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39360926 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39360934 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39360960 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39360959 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39360969 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39360967 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39360972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39360970 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39360972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39360971 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39360972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39360972 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39404395 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39404464 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39404483 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39404513 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39404516 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39404529 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39404528 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39404535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39404533 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39404536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39404535 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39404537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39404536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39404537 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39404536 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39448153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39448280 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39448292 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39448340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39448338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39448358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39448354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39448364 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39448360 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39448365 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39448363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39448365 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39448364 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39448365 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39448364 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39492090 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39492214 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39492250 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39492306 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39492312 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39492340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39492337 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39492352 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39492348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39492356 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39492353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39492358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39492355 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39492358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39492356 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39492358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39492357 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39492358 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39536062 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39536278 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39536296 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39536376 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39536373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39536408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39536401 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39536418 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39536413 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39536421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39536417 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39536422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39536419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39536422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39536420 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39536422 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39580102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39580268 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39580319 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39580396 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39580406 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39580445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39580443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39580464 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39580459 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39580472 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39580467 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39580474 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39580471 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39580475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39580473 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39580475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39580474 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39580475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39580474 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39580475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39623979 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39624255 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39624276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39624376 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39624373 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39624418 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39624410 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39624432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39624425 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39624437 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39624431 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39624438 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39624434 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39624438 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39624435 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39624438 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39624436 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39624438 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39667767 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39667975 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39668039 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39668138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39668150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39668201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39668199 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39668228 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39668222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39668239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39668233 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39668243 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39668239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39668245 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39668241 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39668246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39668243 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39668246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39668244 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39668246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39668244 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39668246 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39711235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39711602 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39711625 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39711754 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39711749 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39711806 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39711797 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39711825 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39711816 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39711832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39711825 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39711834 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39711829 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39711834 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39711831 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39711834 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39711832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39711834 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39711832 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39754489 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39754778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39754866 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39755001 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39755016 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39755089 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39755084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39755126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39755117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39755143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39755134 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39755150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39755143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39755153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39755148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39755155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39755150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39755155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39755152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39755155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39755153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39755155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39755153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39755155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39797280 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39797846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39797870 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39798050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39798041 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39798119 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39798105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39798144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39798131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39798152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39798143 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39798155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39798148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39798155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39798151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39798155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39798152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39798155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39798153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39798155 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39839946 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39840329 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39840451 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39840618 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39840641 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39840729 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39840725 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39840776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39840766 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39840797 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39840787 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39840807 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39840798 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39840811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39840804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39840812 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39840807 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39840813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39840809 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39840813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39840810 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39840813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39840811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39840813 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39840811 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39881968 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39882718 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39882746 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39882957 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39882947 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39883035 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39883018 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39883061 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39883047 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39883070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39883060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39883073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39883065 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39883073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39883068 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39883073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39883070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39883073 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39883071 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39883072 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39923858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39924351 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39924510 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39924709 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39924737 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39924839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39924835 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39924893 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39924881 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39924916 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39924904 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39924927 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39924916 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39924931 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39924923 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39924932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39924926 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39924933 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39924928 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39924933 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39924930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39924933 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39924930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39924932 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39924931 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.39965025 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39965955 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39965991 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.39966222 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39966212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39966303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39966286 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.39966330 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.39966316 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39966338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.39966328 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.39966340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39966333 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39966341 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.39966336 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39966340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39966337 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39966340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.39966338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.40006089 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40006669 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40006859 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40007075 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40007107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40007213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40007209 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40007267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40007256 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40007290 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40007278 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40007299 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40007290 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40007303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40007296 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40007304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40007299 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40007304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40007300 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40007304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40007301 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40007304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40007302 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40007304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40007302 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.40046317 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40047383 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40047428 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40047663 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40047656 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40047744 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40047729 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40047769 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 9 -2390.40047756 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40047777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40047767 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40047778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40047772 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40047778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40047774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40047778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40047775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40047777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -2390.40047776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -2390.40086569 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40087164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40087367 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40087573 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -2390.40087608 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40087704 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40087702 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40087752 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40087742 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -2390.40087771 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40087761 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2390.40087778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087769 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087779 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087779 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087779 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087778 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -2390.40087776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087776 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087773 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087774 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087772 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087773 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087772 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087772 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087770 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087771 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087769 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -2390.40087770 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -14.49337 -10.36703 -10.36187 -10.35988 -10.35445 -10.35388 -10.34603 -10.34056 -10.33187 -10.32853 -10.32564 -10.32464 -10.32130 -10.32125 -10.31862 -10.31580 -10.29978 -10.29752 -10.29104 -10.29027 -10.28965 -10.28855 -10.28765 -10.28520 -10.28477 -10.28301 -10.28255 -10.27754 -10.27735 -10.27567 -10.27565 -10.27443 -9.48844 -8.16661 -7.25388 -7.25000 -7.24966 -6.13465 -6.13358 -6.12967 -3.11807 -1.96915 -1.95616 -1.94777 -1.11958 -1.10221 -1.08380 -1.06132 -0.97654 -0.93789 -0.92796 -0.92240 -0.91981 -0.91450 -0.90556 -0.90222 -0.88344 -0.86042 -0.83727 -0.83481 -0.83106 -0.82753 -0.82226 -0.81211 -0.79386 -0.76988 -0.76211 -0.75884 -0.73907 -0.72308 -0.71683 -0.71202 -0.71160 -0.69879 -0.68699 -0.66368 -0.65095 -0.63882 -0.63135 -0.62692 -0.61319 -0.61105 -0.60530 -0.60234 -0.59519 -0.59173 -0.58797 -0.58119 -0.57672 -0.57367 -0.56858 -0.56271 -0.56157 -0.55337 -0.55186 -0.54622 -0.54581 -0.54156 -0.53587 -0.53137 -0.52952 -0.52582 -0.52092 -0.51283 -0.51067 -0.50819 -0.50344 -0.50284 -0.49687 -0.49490 -0.49151 -0.48941 -0.48745 -0.48525 -0.48211 -0.46664 -0.46119 -0.46113 -0.45482 -0.45403 -0.44385 -0.43852 -0.43406 -0.42309 -0.42119 -0.41045 -0.39908 -0.39529 -0.39082 -0.38598 -0.38443 -0.38281 -0.37503 -0.36769 -0.36125 -0.34946 -0.32517 -0.32175 -0.32024 -0.30448 -0.29334 -0.19334 -0.17255 -0.15810 -0.15488 -0.14742 -0.13978 -0.13048 -0.12375 -0.10210 -0.08337 -0.08289 -0.07436 -0.05963 -0.04677 -0.04521 -0.04425 -0.04123 -0.03168 -0.03051 -0.02738 -0.02532 -0.01622 -0.00903 -0.00840 -0.00723 -0.00050 0.00171 0.00430 0.00666 0.00890 0.01111 0.01278 0.01888 0.02363 0.02540 0.03125 0.03517 0.03584 0.03759 0.04688 0.04932 0.04953 0.05263 0.05546 0.05696 0.05833 0.06078 0.06715 0.07046 0.07727 0.07830 0.08444 0.08943 0.09226 0.10077 0.10880 0.11675 0.12327 0.13529 0.13642 0.14230 0.14407 0.14633 0.15488 0.16135 0.16593 0.16819 0.17196 0.17298 0.17456 0.18141 0.18272 0.18515 0.18926 0.19285 0.19640 0.20254 0.20899 0.21460 0.21758 0.21877 0.22277 0.23386 0.23592 0.24256 0.24449 0.24736 0.24869 0.25685 0.26448 0.26817 0.27022 0.27498 0.28160 0.28510 0.28741 0.29081 0.30141 0.30280 0.31373 0.31525 0.31593 0.31816 0.32424 0.32654 0.32889 0.33619 0.33851 0.34261 0.34464 0.34634 0.35054 0.35308 0.35645 0.36080 0.36529 0.36772 0.37186 0.37589 0.37774 0.38221 0.38706 0.38863 0.39530 0.39584 0.39847 0.40155 0.40792 0.41191 0.41514 0.41919 0.42000 0.42849 0.43350 0.43549 0.43932 0.44688 0.45067 0.45406 0.45457 0.46531 0.46725 0.46922 0.47274 0.47615 0.48041 0.48247 0.48683 0.48930 0.49121 0.49557 0.50084 0.50864 0.51517 0.51901 0.51931 0.52632 0.52798 0.52911 0.53779 0.54116 0.54575 0.54838 0.55036 0.55388 0.55544 0.56204 0.56246 0.56523 0.56659 0.57019 0.57256 0.57500 0.57745 0.58169 0.58229 0.58404 0.58945 0.59287 0.59442 0.59767 0.60035 0.60694 0.60828 0.61194 0.61423 0.61939 0.62150 0.62181 0.62562 0.62716 0.63133 0.63779 0.63823 0.64393 0.64597 0.64626 0.65057 0.65615 0.65852 0.66532 0.66740 0.67141 0.67378 0.67908 0.68191 0.68638 0.68960 0.69095 0.69599 0.70819 0.71152 0.71423 0.71766 0.72146 0.72472 0.73027 0.73852 0.74204 0.74783 0.75555 0.75883 0.76901 0.77453 0.78012 0.78930 0.79444 0.79634 0.80109 0.80873 0.81389 0.82007 0.83127 0.84698 0.85002 0.86234 0.87904 0.88187 0.89054 0.89684 0.89962 0.90327 0.91851 0.92493 0.93020 0.94867 0.95896 0.96452 0.97298 0.97932 0.98653 0.99742 1.00592 1.00953 1.01325 1.02300 1.02941 1.03777 1.03931 1.04444 1.04704 1.05181 1.06293 1.06954 1.07562 1.08000 1.08937 1.09330 1.09764 1.10860 1.11167 1.11846 1.12364 1.12605 1.13215 1.13782 1.13917 1.14353 1.14452 1.14767 1.15591 1.15675 1.16027 1.16148 1.16715 1.17295 1.17712 1.18010 1.18784 1.19370 1.19772 1.20285 1.20881 1.21271 1.22404 1.23280 1.23802 1.24540 1.24779 1.25318 1.25501 1.26347 1.27126 1.27943 1.28380 1.28777 1.29842 1.31072 1.31393 1.32606 1.32705 1.37651 1.38434 1.38783 1.39755 1.40147 1.41087 1.41758 1.42907 1.43211 1.43562 1.45873 1.46746 1.47727 1.49036 1.49725 1.50821 1.54179 1.54493 1.55249 1.55532 1.56291 1.56548 1.56776 1.57338 1.58440 1.59103 1.59553 1.59757 1.60050 1.60517 1.60665 1.61184 1.61396 1.61721 1.62317 1.62787 1.63227 1.63581 1.63878 1.64006 1.64255 1.64441 1.65035 1.65126 1.65718 1.65912 1.66212 1.66353 1.66668 1.67190 1.67353 1.67548 1.68261 1.68480 1.68617 1.69140 1.69548 1.69608 1.70440 1.70996 1.71326 1.71665 1.72191 1.72541 1.74080 1.74505 1.74602 1.76266 1.76727 1.77311 1.78106 1.78635 1.79277 1.80245 1.81144 1.81327 1.82015 1.82715 1.82910 1.83212 1.84076 1.84391 1.84606 1.84955 1.85187 1.85752 1.86165 1.86341 1.86608 1.86851 1.87378 1.87474 1.88010 1.88419 1.89444 1.89598 1.90147 1.90819 1.91107 1.91383 1.92291 1.92926 1.93265 1.93763 1.94438 1.96170 1.96553 1.96943 1.97800 1.98236 1.98900 1.99283 1.99709 2.00195 2.00411 2.01664 2.02208 2.02282 2.02847 2.03552 2.04092 2.05204 2.05806 2.06610 2.06826 2.07118 2.08237 2.08990 2.09511 2.10153 2.10592 2.11183 2.12197 2.13320 2.13515 2.14441 2.14814 2.16209 2.17483 2.18466 2.18538 2.18839 2.19466 2.20833 2.21272 2.22282 2.22466 2.23134 2.24290 2.25135 2.25745 2.26444 2.27907 2.29004 2.29334 2.29557 2.29755 2.29787 2.30412 2.30892 2.31249 2.32212 2.32369 2.32580 2.34105 2.34807 2.35107 2.36452 2.37861 2.38428 2.40468 2.40756 2.43144 2.43507 2.45244 2.45438 2.46883 2.47834 2.49564 2.49894 2.50390 2.50764 2.51461 2.52542 2.53298 2.54277 2.55475 2.56161 2.57029 2.57300 2.57722 2.58835 2.59179 2.59711 2.59738 2.60490 2.61075 2.61273 2.62200 2.62917 2.64004 2.64942 2.65301 2.66302 2.66976 2.67662 2.68427 2.68822 2.69591 2.69970 2.70192 2.70826 2.72163 2.74603 2.76255 2.77161 2.77516 2.78159 2.78990 2.79107 2.80699 2.81600 2.82439 2.83007 2.85168 2.86806 2.87450 2.89023 2.89071 2.90076 2.91198 2.91565 2.92453 2.94338 2.94907 2.96863 2.98219 2.99240 2.99798 3.00443 3.02253 3.05332 3.10937 3.11160 3.20008 3.21449 3.24006 3.28847 3.39550 3.49161 3.50541 3.50659 3.56688 45.09109 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 0.236836 -0.594222 0.381488 -0.512444 -0.185510 -0.463842 -0.210908 -0.059318 0.081005 0.087136 0.125003 -0.078824 0.079860 0.138641 0.093987 0.136405 0.059685 0.020211 0.030172 0.076236 0.035527 0.017038 0.014203 -0.031243 0.275882 0.104654 0.046171 0.244362 0.057075 0.071740 -0.016571 0.012167 0.011565 0.077096 0.029320 0.006105 0.030918 0.121131 0.064930 0.222148 0.083953 0.052622 -0.129173 -0.007697 -0.016652 -0.038339 -0.014225 0.076068 -0.009269 -0.013815 0.003317 -0.009430 0.057135 -0.025936 -0.009312 0.046282 0.003702 -0.032689 -0.016213 0.060826 -0.005101 -0.020773 -0.073555 -0.033430 0.093447 0.064506 0.077935 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 0.236836 -0.594222 0.381488 -0.512444 -0.185510 -0.463842 -0.210908 0.233826 0.233664 0.196090 0.050383 0.111763 0.031242 -0.031243 0.426706 0.373178 -0.016571 0.023732 0.106416 0.037024 0.186060 0.358723 -0.129173 -0.024349 -0.052563 0.076068 -0.023084 -0.006113 0.057135 -0.035248 0.049984 -0.048901 0.060826 -0.025874 -0.106985 0.093447 0.064506 0.077935 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 910.322 -58.071 881.050 88.891 -105.012 543.976 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0174 0.5698 5.3862 5.7798 -164.2297 -208.3411 -218.7517 -1.1180 -5.9221 7.5518 32.8778 -11.2336 -21.6442 -1.1180 -5.9221 7.5518 -38.9427 51.9660 -11.8874 -21.2049 -8.0527 46.1403 -173.7564 -21.8036 98.0115 -108.1892 -16388.4631 -5430.9447 -3488.2176 100.6349 228.6794 -161.2116 -54.6304 154.4638 195.6303 -4056.1510 -3784.4121 -1290.4024 119.4829 -215.5525 7.6978