Gaussian 16 GINC-GATCHAN48 IROCA Ru2c ES64L-G16RevA.03 5-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 198 198 C1[X(C31H29Cl2N3ORuS)] C1[X(C31H29Cl2N3ORuS)] RB3LYP Gen FOpt #P b3lyp/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt freq 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;44;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;42;43;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4818,7.1054,8.305;1.8129,5.6555,9.3169;4.018,7.9835,10.4703;4.9636,5.4822,8.4911;6.3092,5.5959,7.8417;3.0231,6.6552,6.3539;4.7409,8.5505,7.3541;2.0276,8.642,7.9766;4.3246,3.9487,7.9496;4.8445,3.2207,8.3526;3.3876,3.8712,8.2279;4.3845,3.8953,6.9762;5.3341,5.076,10.189;5.8267,4.229,10.2218;5.8803,5.7871,10.5831;4.4986,4.9872,10.6934;1.9506,5.912,5.9154;1.4122,5.4586,6.5535;1.636,5.8108,4.6059;.8928,5.2804,4.3517;2.3667,6.4542,3.652;2.1504,6.3818,2.7266;3.4531,7.2278,4.0943;3.9842,7.6986,3.4621;3.7593,7.3138,5.4404;4.9205,8.0306,5.9444;5.7039,7.4264,5.923;5.1105,8.7935,5.3434;3.993,9.8039,7.3676;4.2402,10.3041,8.1852;4.2822,10.3462,6.5908;2.516,9.6861,7.3252;1.6739,10.6261,6.7808;2.0316,11.3493,6.279;.3314,10.5208,6.9609;-.2514,11.1532,6.5572;-.1868,9.5031,7.7231;-1.1123,9.4503,7.9267;.7261,8.5478,8.1847;.3948,7.8,8.6675;6.1309,8.7766,7.992;6.6326,7.9239,7.9655;6.0051,9.0208,8.9429;6.9802,9.8719,7.3088;8.0142,9.51,6.4271;8.365,8.1512,6.0927;7.8696,7.4366,6.4756;9.3765,7.8726,5.2515;9.6273,6.9655,5.1232;10.0987,8.9055,4.5289;11.1183,8.606,3.5942;11.3489,7.7125,3.373;11.7649,9.7055,3.0257;12.4734,9.5246,2.4166;11.4669,10.9534,3.2569;11.9421,11.6377,2.81;10.4768,11.2889,4.1521;10.1059,12.6477,4.4614;10.5581,13.3534,4.0155;9.1414,12.9707,5.3575;8.938,13.8813,5.5394;8.4323,11.9294,6.0388;7.4414,12.2525,7.0207;7.2401,13.1502,7.2565;6.7964,11.1752,7.6085;6.1622,11.373,8.2883;8.7225,10.554,5.7671;9.7489,10.2421,4.8372; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1390956.1.llarga3d.q/Gau-15160.inp" -scrdir="/sgetmp/1390956.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_fac-2c/b_svpd_cl/Ru2c_svpd_cl_opt.chk nproc=16 #P b3lyp/Gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7 99/9=1/99 Ru2c 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 102 35 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 1 1 12 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 1 1 0 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 44 44 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 41 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 65 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4313 2.3973 2.2057 2.0543 2.1397 2.141 1.4984 1.7473 1.7846 1.3765 1.3454 1.5132 1.4596 1.5459 1.324 1.3214 0.9812 0.9805 0.9767 0.9804 0.9796 0.9799 0.9501 1.3506 0.9479 1.363 0.9531 1.4052 0.9504 1.3832 1.4547 0.9895 0.9896 0.9898 0.9905 1.4823 1.3745 0.9501 1.3587 0.9501 1.373 0.9491 1.3996 0.9498 0.9896 0.9898 1.5452 1.4062 1.3499 1.4426 1.4239 0.9501 1.3448 0.9498 1.4529 1.4152 1.4156 0.9489 1.3965 0.9516 1.3036 0.9454 1.3763 1.4421 1.4474 0.9494 1.3556 0.9506 1.4322 1.4319 1.4317 0.9498 1.3864 0.9505 1.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 2 2 2 2 3 3 3 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 7 7 7 42 42 43 41 41 45 44 44 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 44 44 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 41 41 41 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 8 4 7 8 6 7 7 8 8 5 9 13 9 13 13 17 25 25 26 29 41 29 41 41 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 42 43 44 43 44 44 45 65 65 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 89.7737 89.266 96.392 91.4686 92.4697 91.285 91.582 93.9485 98.0015 81.7948 81.9465 81.1843 120.7221 111.963 112.783 105.1096 104.0748 99.8459 126.499 114.5454 118.3179 104.5854 105.9228 116.3871 111.3749 109.1418 109.3505 113.0095 126.4134 119.8096 109.2729 109.3218 109.5382 109.3332 109.6505 109.7092 109.4433 109.472 109.4703 109.4812 109.446 109.5145 119.0312 122.0553 118.913 118.9907 121.2258 119.7835 121.4716 117.0034 121.5249 119.6947 120.7767 119.5286 120.6118 116.2815 122.9881 113.4081 108.9003 108.882 108.8768 108.8318 107.795 108.2728 108.2539 116.2331 107.3485 108.222 108.1848 114.5966 120.5415 124.5715 119.94 119.9886 120.0714 119.8777 120.266 119.8562 121.8911 116.2852 121.8237 122.8032 118.6725 118.5242 108.591 108.5585 114.5414 107.6198 108.6769 108.6433 119.9287 120.7594 119.1911 124.5073 117.8876 117.53 119.2289 121.5394 119.2317 118.7549 122.5294 118.7156 122.4258 116.1076 121.4474 121.8897 115.8382 122.2714 117.1023 125.14 117.7557 119.6113 120.8774 119.5089 123.6599 119.5595 116.7806 118.5004 123.3224 118.1772 120.4642 119.5673 119.9674 120.3165 120.5203 119.1519 122.0189 115.9347 122.0461 126.3574 116.7744 116.8682 121.0385 120.143 118.8117 117.0945 121.9263 120.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A139 A140 A141 A142 A143 A144 2 3 4 2 3 4 1 1 1 1 1 1 7 6 8 7 6 8 3 2 2 3 2 2 -1 -1 -1 -2 -2 -2 181.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.1656 180.7346 187.3225 173.636 184.0496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 2 2 2 3 3 3 6 6 6 7 7 7 5 5 9 9 13 13 2 2 4 4 7 7 8 8 3 3 3 4 4 4 6 6 6 8 8 8 2 2 3 3 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 41 41 41 1 1 1 26 26 26 41 41 41 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 7 7 42 42 43 43 41 41 65 65 41 41 45 45 44 44 67 67 44 44 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 44 44 44 44 44 44 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 32 39 32 39 32 39 17 25 17 25 17 25 17 25 26 29 41 26 29 41 26 29 41 26 29 41 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 42 43 44 42 43 44 42 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 45 65 45 65 45 65 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 44 66 44 66 50 57 50 57 170.821 46.307 -65.3694 -99.4372 136.0487 24.3724 74.4642 -50.0498 -161.7262 -7.7909 -132.3049 116.0187 -5.8317 161.6353 -128.5908 38.8762 119.3162 -73.2167 8.3288 178.9524 98.0315 -91.3449 -164.4399 6.1837 -82.2554 88.3682 165.1207 -77.113 44.6346 72.4452 -169.7885 -48.0409 -20.42 97.3463 -140.9061 -103.4774 14.2889 136.0366 -176.3072 -6.4504 93.8787 -96.2645 -80.0583 89.7985 2.8233 172.6801 -158.2607 -38.6404 81.6004 68.9377 -171.4421 -51.2013 -38.6715 80.9487 -158.8104 167.0475 -72.9569 47.0959 -60.377 59.6185 179.6714 48.0601 168.0557 -71.8914 -8.3422 171.4148 -178.6507 1.1063 -172.3319 11.513 -0.8875 -177.0426 32.5497 -88.8402 153.8691 -81.4204 157.1897 39.899 157.7494 36.3594 -80.9312 92.2058 -151.7181 -29.7881 -154.6608 -38.5848 83.3453 -33.9529 82.1231 -155.9468 60.8668 -55.8646 -177.4651 -57.1524 -173.8838 64.5157 -179.2115 64.0571 -57.5434 -19.9287 165.9844 169.4719 -4.615 -168.0955 11.8638 1.1374 -178.9033 179.4123 -0.5239 -0.8305 179.2334 179.6993 -0.262 -0.2364 179.8023 -179.4941 0.4614 0.5446 -179.4999 0.1232 176.0127 -179.9212 -4.0317 -31.0183 90.3849 -152.3659 152.9269 -85.6699 31.5794 35.069 -151.1169 -86.9517 86.8625 157.0356 -29.1503 -177.0299 2.9946 9.5022 -170.4733 -177.7411 2.1887 2.2834 -177.7867 174.5886 -5.3593 -5.4815 174.5706 3.8375 -176.1218 -176.1104 3.9303 -101.5282 82.4992 20.0929 -155.8797 136.9177 -39.0549 -0.0424 176.7217 175.9934 -7.2425 -176.5081 3.4225 7.49 -172.5795 0.7517 -179.2682 -176.023 3.9571 2.8088 -178.1466 179.802 -1.1534 174.2265 -5.9202 -5.7935 174.0599 -176.7836 4.7872 3.0698 -175.3594 2.5996 -177.0991 -179.0538 1.2476 178.6149 -1.9383 0.1691 179.6158 178.0051 -2.5333 -1.6923 177.7693 -178.3395 2.2194 1.1189 -178.3222 179.4717 -0.5387 0.03 -179.9804 0.9582 -179.0997 -179.0317 0.9104 -0.5868 179.9608 179.4035 -0.0489 179.1348 -0.4758 -0.923 179.4665 177.9341 -0.8327 -1.6784 179.5548 -1.1364 179.0285 177.6472 -2.1878 -179.3046 1.6384 1.9143 -177.1427 -2.5661 177.5035 177.599 -2.3315 0.3295 179.7551 179.3952 -1.1792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Berny optimization. local minimum Step number 18 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00270 0.00316 0.00511 0.00951 0.01014 0.01036 0.01196 0.01238 0.01319 0.01527 0.01582 0.01662 0.01702 0.01741 0.01749 0.01809 0.01833 0.01854 0.01912 0.01938 0.01973 0.02010 0.02014 0.02041 0.02055 0.02088 0.02108 0.02150 0.02181 0.02205 0.02239 0.02289 0.02308 0.02371 0.02384 0.02404 0.02416 0.02493 0.02510 0.02536 0.02548 0.02559 0.02659 0.02662 0.02718 0.02860 0.02960 0.03376 0.03623 0.04037 0.04323 0.04466 0.04882 0.05147 0.05481 0.05653 0.05977 0.06110 0.06312 0.06361 0.06433 0.06686 0.06898 0.07674 0.08152 0.08915 0.09156 0.09463 0.09927 0.10055 0.10245 0.10629 0.11227 0.11492 0.11999 0.12299 0.13112 0.13923 0.14767 0.15064 0.15249 0.15447 0.15746 0.15890 0.15972 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16004 0.16010 0.16019 0.16046 0.16108 0.16187 0.16582 0.16808 0.17385 0.19427 0.20733 0.21658 0.21879 0.22025 0.22055 0.22353 0.22486 0.22491 0.22609 0.22729 0.23370 0.23601 0.24006 0.24405 0.24489 0.24608 0.24799 0.24923 0.25550 0.27224 0.28366 0.29038 0.29607 0.30101 0.31912 0.32648 0.33779 0.34505 0.34783 0.35454 0.36526 0.37719 0.38038 0.39519 0.39796 0.40183 0.40349 0.40674 0.41294 0.41880 0.42158 0.42535 0.43038 0.45027 0.45201 0.46749 0.46810 0.47590 0.48187 0.48691 0.48818 0.49332 0.49482 0.49497 0.49613 0.49741 0.49937 0.51119 0.51203 0.51332 0.51389 0.51419 0.51449 0.51730 0.52026 0.52275 0.52676 0.53661 0.53758 0.54449 0.54862 0.57005 0.57325 0.57538 0.57593 0.57636 0.57652 0.57659 0.57694 0.57712 0.57735 0.57796 0.57864 0.57904 0.57997 0.58133 0.58673 0.60030 0.63936 0.77406 -7.93143399e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 4.64281 4.60530 4.29153 3.89695 4.10307 3.93895 2.87519 3.42521 3.41293 2.54558 2.56197 2.80750 2.80637 2.85989 2.54797 2.53678 2.07464 2.07333 2.07326 2.07507 2.07162 2.07503 2.06560 2.63109 2.06211 2.63865 2.06360 2.63907 2.06251 2.63387 2.83626 2.07702 2.08178 2.07871 2.08123 2.83643 2.63605 2.06260 2.63800 2.06402 2.63753 2.06173 2.63314 2.06443 2.06312 2.07088 2.85618 2.68445 2.65243 2.72769 2.71143 2.06087 2.57782 2.06550 2.71253 2.65701 2.69966 2.06519 2.63616 2.06463 2.63670 2.06524 2.65699 2.71637 2.70365 2.06537 2.57560 2.06538 2.71649 2.65324 2.70196 2.06510 2.62833 2.06331 2.70265 1.61449 1.53402 1.64352 1.63002 1.64171 1.58062 1.56612 1.63286 1.68637 1.43470 1.44013 1.42899 2.07854 1.94711 1.96676 1.82139 1.87000 1.74570 2.18820 1.98900 2.08605 1.82449 1.84473 1.98998 1.96552 1.92390 1.91387 1.99317 2.18298 2.09414 1.87385 1.89880 1.84951 1.97982 1.92784 1.92834 1.88170 1.84946 1.87981 1.96041 1.97797 1.90806 2.00548 2.12684 2.15081 2.08422 2.08024 2.11867 2.10916 2.07118 2.10283 2.11484 2.08338 2.08495 2.11850 2.01453 2.14762 1.97436 1.85316 1.94729 1.86000 1.94298 1.87898 1.84899 1.94603 1.99075 1.88456 1.84113 1.94361 2.01675 2.11856 2.14298 2.08971 2.07787 2.11551 2.10129 2.07445 2.10744 2.11929 2.07788 2.08599 2.12271 2.01021 2.15023 1.84445 1.83786 1.99890 1.87225 1.95270 1.94843 2.12813 2.08097 2.07404 2.14368 2.08170 2.05773 2.09217 2.11836 2.07248 2.08916 2.12699 2.06697 2.13662 2.06436 2.08214 2.07686 2.10742 2.09890 2.09092 2.10198 2.09028 2.09782 2.10836 2.07700 2.13029 2.08025 2.07264 2.06606 2.11387 2.10324 2.10315 2.11698 2.06306 2.12946 2.08046 2.07321 2.08197 2.10397 2.09724 2.13172 2.07495 2.07645 2.09978 2.10101 2.08240 2.08619 2.09706 2.09993 3.19511 3.25801 3.16404 3.22437 3.01260 3.20890 2.93176 0.80826 -1.13937 -1.73941 2.42028 0.47264 1.29034 -0.83315 -2.78079 -0.15045 -2.27395 2.06160 -0.15132 2.77669 -2.24742 0.68059 2.07819 -1.27699 0.18288 3.10884 1.72126 -1.63596 -2.88280 0.04315 -1.43822 1.48774 2.91713 -1.28831 0.81505 1.27380 -2.93164 -0.82828 -0.34414 1.73361 -2.44622 -1.80139 0.27635 2.37971 -3.07907 -0.11035 1.58982 -1.72464 -1.44261 1.52612 0.00843 2.97716 -3.11302 -0.96395 1.10967 0.90384 3.05291 -1.15666 -1.02902 1.12004 -3.08952 3.10209 -1.07872 0.96179 -0.86194 1.24043 -3.00224 1.03251 3.13489 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2.54561 2.56194 2.80744 2.80635 2.85990 2.54794 2.53681 2.07463 2.07331 2.07324 2.07505 2.07160 2.07502 2.06561 2.63105 2.06212 2.63869 2.06361 2.63903 2.06252 2.63390 2.83629 2.07704 2.08179 2.07871 2.08123 2.83642 2.63607 2.06261 2.63795 2.06403 2.63757 2.06174 2.63311 2.06443 2.06311 2.07085 2.85620 2.68448 2.65239 2.72772 2.71144 2.06090 2.57780 2.06551 2.71255 2.65700 2.69963 2.06520 2.63616 2.06465 2.63670 2.06525 2.65698 2.71636 2.70366 2.06539 2.57560 2.06538 2.71650 2.65323 2.70195 2.06511 2.62832 2.06333 2.70266 1.61447 1.53396 1.64356 1.63001 1.64161 1.58055 1.56617 1.63286 1.68648 1.43475 1.44017 1.42896 2.07862 1.94707 1.96661 1.82141 1.87015 1.74564 2.18828 1.98897 2.08601 1.82450 1.84472 1.98993 1.96555 1.92396 1.91384 1.99323 2.18296 2.09414 1.87374 1.89880 1.84958 1.97983 1.92779 1.92842 1.88185 1.84956 1.87962 1.96035 1.97795 1.90806 2.00547 2.12685 2.15081 2.08424 2.08026 2.11863 2.10915 2.07116 2.10286 2.11486 2.08337 2.08494 2.11853 2.01455 2.14756 1.97444 1.85326 1.94732 1.85994 1.94295 1.87885 1.84900 1.94604 1.99074 1.88457 1.84110 1.94362 2.01673 2.11856 2.14300 2.08969 2.07787 2.11552 2.10132 2.07444 2.10742 2.11925 2.07788 2.08602 2.12271 2.01020 2.15024 1.84446 1.83784 1.99891 1.87223 1.95269 1.94844 2.12811 2.08098 2.07405 2.14373 2.08168 2.05770 2.09217 2.11836 2.07249 2.08917 2.12700 2.06695 2.13660 2.06435 2.08217 2.07689 2.10741 2.09889 2.09092 2.10198 2.09028 2.09780 2.10837 2.07702 2.13030 2.08025 2.07264 2.06608 2.11387 2.10322 2.10313 2.11698 2.06308 2.12944 2.08047 2.07323 2.08197 2.10396 2.09725 2.13172 2.07492 2.07647 2.09978 2.10103 2.08238 2.08617 2.09706 2.09995 3.19503 3.25803 3.16397 3.22441 3.01269 3.20886 2.93192 0.80837 -1.13908 -1.73927 2.42037 0.47292 1.29047 -0.83308 -2.78052 -0.15038 -2.27393 2.06181 -0.15147 2.77677 -2.24764 0.68059 2.07819 -1.27676 0.18260 3.10868 1.72093 -1.63618 -2.88302 0.04305 -1.43848 1.48759 2.91721 -1.28820 0.81508 1.27398 -2.93142 -0.82815 -0.34395 1.73383 -2.44608 -1.80125 0.27653 2.37981 -3.07938 -0.11045 1.58952 -1.72473 -1.44288 1.52605 0.00821 2.97714 -3.11334 -0.96433 1.10942 0.90343 3.05244 -1.15699 -1.02957 1.11943 -3.09000 3.10156 -1.07918 0.96130 -0.86236 1.24009 -3.00263 1.03213 3.13458 -1.10813 -0.20879 2.92154 -3.12387 0.00646 -2.92887 0.28715 0.01098 -3.05619 0.58839 -1.44559 2.79527 -1.40570 2.84351 0.80118 2.73397 0.69999 -1.34233 1.50214 -2.73507 -0.51498 -2.79928 -0.75330 1.46678 -0.65011 1.39587 -2.66723 0.89754 -1.08095 3.05499 -1.14796 -3.12646 1.00949 2.96170 0.98321 -1.16404 -0.30731 2.93760 2.99733 -0.04093 -2.94278 0.18992 0.01689 -3.13359 3.13732 -0.01583 -0.01649 3.11355 -3.12853 0.00772 0.00127 3.13752 -3.14008 0.00884 -0.00381 -3.13808 -0.01864 3.04276 3.13016 -0.09163 -0.61967 1.41036 -2.82887 2.59772 -1.65543 0.38852 0.57737 -2.66915 -1.44436 1.59230 2.79871 -0.44781 -3.12405 0.03259 0.12846 -2.99809 3.13653 -0.00047 0.01021 -3.12679 3.12808 -0.02233 -0.00890 3.12388 0.01482 -3.11715 -3.13541 0.01580 -1.66376 1.46806 0.43457 -2.71680 2.53302 -0.61834 -0.08844 3.06649 3.06289 -0.06536 -3.07803 0.07661 0.05410 -3.07445 -0.04418 3.11738 3.08424 -0.03738 0.02976 -3.11245 -3.09915 0.04182 3.13502 0.00581 0.01318 -3.11603 -3.13267 0.02146 0.02115 -3.10790 0.00950 -3.12886 3.13843 0.00007 3.12336 -0.01624 -0.00610 3.13748 -3.14156 0.00371 0.00331 -3.13461 3.13749 -0.00134 -0.00043 -3.13926 3.13377 -0.00470 -0.00510 3.13961 -0.00049 -3.13728 3.13799 0.00120 0.00837 -3.13521 -3.13020 0.00940 3.13445 -0.00686 -0.00224 3.13964 3.13194 0.00190 -0.00937 -3.13941 -0.02447 3.12092 3.10562 -0.03218 -3.13360 0.00861 0.01916 -3.12181 -0.00457 3.12397 3.14085 -0.01380 -0.01559 3.12800 3.12538 -0.01421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.001655 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.946812e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 44 44 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 41 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 65 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4569 2.437 2.271 2.0622 2.1713 2.0844 1.5215 1.8125 1.806 1.3471 1.3557 1.4857 1.4851 1.5134 1.3483 1.3424 1.0979 1.0972 1.0971 1.0981 1.0963 1.0981 1.0931 1.3923 1.0912 1.3963 1.092 1.3965 1.0914 1.3938 1.5009 1.0991 1.1016 1.1 1.1013 1.501 1.3949 1.0915 1.396 1.0922 1.3957 1.091 1.3934 1.0925 1.0918 1.0959 1.5114 1.4205 1.4036 1.4434 1.4348 1.0906 1.3641 1.093 1.4354 1.406 1.4286 1.0929 1.395 1.0926 1.3953 1.0929 1.406 1.4374 1.4307 1.0929 1.3629 1.0929 1.4375 1.404 1.4298 1.0928 1.3909 1.0919 1.4302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 2 2 2 2 3 3 3 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 7 7 7 42 42 43 41 41 45 44 44 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 44 44 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 41 41 41 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 8 4 7 8 6 7 7 8 8 5 9 13 9 13 13 17 25 25 26 29 41 29 41 41 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 42 43 44 43 44 44 45 65 65 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 92.5035 87.8928 94.1668 93.3935 94.0628 90.5629 89.7318 93.5558 96.622 82.2023 82.5132 81.8752 119.0918 111.561 112.6869 104.3578 107.1432 100.0212 125.3744 113.961 119.5218 104.5355 105.6954 114.0175 112.6161 110.2311 109.6567 114.2002 125.0757 119.9854 107.3639 108.7931 105.9689 113.4353 110.4568 110.4858 107.8133 105.9662 107.7053 112.323 113.3291 109.3236 114.9056 121.8589 123.2322 119.4169 119.1891 121.3907 120.8462 118.6699 120.4832 121.1714 119.3686 119.4587 121.3809 115.4238 123.0497 113.1225 106.1785 111.5714 106.5704 111.3245 107.6574 105.9393 111.4996 114.0615 107.9774 105.4888 111.3606 115.5514 121.3848 122.7838 119.7317 119.053 121.2096 120.3952 118.857 120.7473 121.4262 119.0535 119.5184 121.6221 115.1767 123.1991 105.679 105.3015 114.5283 107.2718 111.8815 111.6365 121.933 119.231 118.8336 122.8236 119.2728 117.8994 119.8728 121.3729 118.7446 119.7001 121.8675 118.4287 122.4191 118.279 119.2981 118.9954 120.7463 120.258 119.8008 120.4345 119.7644 120.1963 120.8003 119.0032 122.0566 119.1894 118.7538 118.3767 121.116 120.5068 120.5017 121.2939 118.2045 122.0091 119.2014 118.7863 119.2881 120.5485 120.1631 122.1387 118.8856 118.9716 120.3083 120.3788 119.3128 119.5297 120.1528 120.3174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A139 A140 A141 A142 A143 2 3 4 2 3 1 1 1 1 1 7 6 8 7 6 3 2 2 3 2 -1 -1 -1 -2 -2 183.0664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.6703 181.2863 184.7429 172.6092 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 2 2 2 3 3 3 6 6 6 7 7 7 5 5 9 9 13 13 2 2 4 4 7 7 8 8 3 3 3 4 4 4 6 6 6 8 8 8 2 2 3 3 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 41 41 41 1 1 1 26 26 26 41 41 41 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 7 7 42 42 43 43 41 41 65 65 41 41 45 45 44 44 67 67 44 44 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 44 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 42 43 47 49 52 54 56 59 61 64 66 6 7 8 5 4 1 def2SVP 2 3 S 5 1.00 1.0449827566e+04 1.5717365221e+03 3.5712065523e+02 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3.29427 3.29722 3.33028 3.36009 3.37195 3.39320 3.40757 3.41585 3.42116 3.44760 3.45368 3.62498 3.68531 3.72823 3.83157 3.85024 3.85883 45.34975 1-A. -4.9824 4.4621 9.3216 11.4729 -267.5678 -229.4204 -259.0589 4.9313 22.5427 -0.0985 -15.5521 22.5953 -7.0432 4.9313 22.5427 -0.0985 -91.3313 12.6625 89.5925 111.6355 54.5663 118.4226 63.0914 -25.6938 -13.7944 42.3091 -21086.9647 -5129.3562 -3841.8412 210.5143 -41.7330 -27.5194 77.8254 210.7060 60.1107 -4069.1290 -4396.1998 -1565.0886 -119.2115 -15.9727 -73.7226 C31H29Cl2N3ORuS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;44;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;42;43;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3595,-.3247,-.4545;4.6562,-1.195,-.3922;2.479,.1199,-2.8476;1.6456,-2.4637,-.7237;.1633,-2.7731,-.5752;2.1268,-.3691,1.5941;.3909,.5865,-.3617;2.9594,1.6342,-.0705;2.4586,-3.5889,.4417;2.0877,-4.6009,.2329;3.5454,-3.4904,.3284;2.1459,-3.2648,1.4422;2.1862,-3.1868,-2.2878;1.8345,-4.2267,-2.3165;1.735,-2.5727,-3.0759;3.2794,-3.096,-2.3376;3.1127,-.5846,2.4864;4.0512,-.9451,2.0573;2.9371,-.3476,3.8471;3.7617,-.5397,4.5354;1.7115,.145,4.2999;1.5483,.352,5.3596;.6965,.375,3.3686;-.2767,.7607,3.6774;.9286,.0986,2.0224;-.1379,.197,.9709;-.5547,-.813,.8518;-.9566,.8607,1.2916;.6192,2.0491,-.4804;.6541,2.2629,-1.5588;-.214,2.6242,-.0466;1.9412,2.5081,.0623;2.1492,3.7964,.5551;1.3028,4.4764,.6668;3.4465,4.1968,.8797;3.635,5.2021,1.2628;4.495,3.2931,.7008;5.5264,3.566,.9291;4.2118,2.0126,.2301;4.9762,1.2454,.0866;-.552,.1283,-1.4532;-.528,-.9629,-1.425;-.0807,.4399,-2.3922;-1.9601,.664,-1.3317;-2.9943,-.0776,-.7005;-2.8111,-1.4287,-.2267;-1.8584,-1.9353,-.3851;-3.8168,-2.1038,.4006;-3.65,-3.1284,.7429;-5.1071,-1.5129,.6159;-6.1485,-2.1942,1.2702;-5.9699,-3.208,1.6373;-7.3941,-1.5918,1.4474;-8.1925,-2.1354,1.9581;-7.6288,-.3008,.9729;-8.6074,.166,1.1106;-6.618,.4174,.3101;-6.8331,1.7448,-.1979;-7.8167,2.2008,-.0598;-5.8409,2.4218,-.8419;-6.0174,3.4282,-1.23;-4.5403,1.8393,-1.0307;-3.5109,2.5186,-1.7018;-3.706,3.5114,-2.1146;-2.2562,1.936,-1.8459;-1.4795,2.4801,-2.3869;-4.2868,.5228,-.5338;-5.3347,-.1889,.13; 0.1419009 0.0510347 0.0480239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 764 758 764 764 764 MxSgAt= 68 MxSgA2= 68. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 758 758 760 763 MxSgAt= 68 MxSgA2= 68. 1 -1.96022839e+00 1.75554428e+00 3.66739487e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 44 17 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 6 1 6 1 6 6 1 6 1 6 1 6 6 1 6 1 6 6 1 6 1 6 6 -0.015065899 0.007979232 -0.001889420 -0.003004199 -0.003285496 -0.002451923 0.001426464 0.005733619 0.004688717 0.009104613 0.016825458 0.013550623 0.018050487 0.006166130 -0.015846260 -0.021842096 -0.019130857 0.002805894 0.023290278 -0.020372043 0.000070128 0.008092041 -0.020832059 0.011500795 0.022006129 0.058651816 0.030415712 0.061062250 -0.077675054 0.043259247 -0.104463588 -0.005837144 0.032605622 0.009176927 0.000437121 -0.113402082 -0.023019872 0.012676566 -0.078498160 0.056398957 -0.094306658 -0.004194510 0.057732327 0.084022270 0.037471660 -0.095977853 -0.006383003 0.054379296 0.101705839 0.080193147 -0.060000077 -0.076282785 -0.066333502 0.108595588 0.087799346 0.063132668 0.020482825 -0.119109364 -0.084920022 -0.038624211 0.058278065 0.030718829 0.125256421 -0.030878902 -0.009240718 -0.139004279 -0.084480358 -0.070088328 0.074383463 0.083014106 0.073403108 -0.097078661 -0.023951509 -0.018350402 -0.001539765 -0.071048661 0.011405434 0.069784925 0.076814780 -0.061323906 0.004760218 0.022722909 0.076918036 -0.059965423 -0.039205577 -0.075561180 -0.021506678 0.021362091 0.045451724 0.083725367 0.030277068 0.057984526 -0.075010307 0.006415588 -0.004702058 0.006704591 -0.025011689 -0.090776843 0.058462852 0.056692152 0.112001685 -0.077594041 0.054924997 -0.081215102 0.054258294 -0.090135051 0.100985950 -0.061210426 0.149138408 -0.004520242 -0.023856951 -0.144368195 -0.012708581 0.030665902 0.018239739 0.109668125 -0.064776158 -0.043462500 -0.120286585 0.076892256 -0.029986318 0.068399820 -0.096537948 0.039024250 -0.085556711 -0.004414739 -0.022100479 0.022974504 0.091146559 0.002399830 -0.058010565 -0.003057984 -0.003218965 -0.000630199 -0.015753462 0.059574174 0.113675782 -0.044018370 -0.072860766 -0.110496053 0.063435682 -0.021106814 0.135267672 0.000504305 0.037884701 -0.141928331 -0.024304027 -0.003364239 -0.025354268 0.010625107 -0.051016209 0.154547936 0.050688444 0.036462990 -0.139827300 -0.032936028 -0.067946209 -0.072988386 0.056217776 0.108544340 -0.029712482 -0.095119313 -0.082789749 -0.023301180 0.077336302 0.077023359 0.113791911 -0.071539057 -0.039911378 0.008641235 0.033921160 -0.056763642 -0.105303336 0.055673596 0.073747369 0.109550953 -0.071545934 0.028863179 -0.147625277 -0.025169670 -0.032637151 0.139913450 0.028902392 -0.016551234 0.012552478 0.017012742 0.053351902 -0.157574615 -0.058609616 -0.029900799 0.139116157 0.036438077 0.068602774 0.017727684 -0.074919699 -0.099951762 0.031882946 0.104432723 0.004482210 0.008781813 0.003034829 0.017727173 0.014978698 -0.019714908 0.157574615 0.065369923 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -2850.75666573603 -2850.75666764575 -0.000001909721 -2850.75666764605 -0.000000000298 -2850.75666767202 -0.000000025979 -2850.75666767595 -0.000000003927 -2850.75666767789 -0.000000001939 -2850.75666767815 -0.000000000264 -2850.75666767834 -0.000000000186 -2850.75666768 8 2.770404276755e+03 -1.773624979032e+04 6.578305941138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 38074568 LenY= 37460696 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT134342.800S Mon May 5 17:13:12 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl 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 C H C H C C H C H C H C C H C H C C H C H C C 0.200154 -0.632216 -0.676782 0.429575 -0.538909 -0.224739 -0.500186 -0.158025 0.197465 -0.023412 0.044445 0.000439 0.212006 -0.029301 0.031248 0.036344 0.251453 -0.012831 0.101703 -0.104644 0.184671 -0.094820 0.084543 -0.117419 -0.048894 0.475554 0.010820 -0.050050 0.459169 0.016424 -0.055217 -0.039828 0.086043 -0.122831 0.192262 -0.099240 0.095693 -0.100377 0.251663 -0.019701 0.404142 -0.008020 0.026283 -0.122741 0.071128 0.054460 -0.117166 0.100945 -0.128920 0.035016 0.070040 -0.133657 0.159130 -0.114664 0.073792 -0.145790 0.078614 0.088144 -0.130727 0.091401 -0.131957 0.046024 0.065368 -0.133755 0.082514 -0.128862 0.086366 0.050640 -0.00000 -101.41865 -101.40639 -88.98107 -19.09461 -14.39446 -14.38975 -14.37953 -10.26182 -10.25923 -10.24679 -10.24515 -10.24372 -10.24266 -10.23373 -10.23124 -10.22833 -10.22478 -10.22449 -10.21933 -10.21305 -10.20945 -10.20570 -10.20497 -10.20400 -10.20382 -10.20251 -10.20222 -10.20164 -10.20131 -10.19996 -10.19934 -10.19868 -10.19829 -10.19794 -10.19725 -10.19668 -10.19416 -10.18861 -9.36767 -9.35566 -8.05691 -7.13320 -7.12925 -7.12891 -7.12128 -7.11710 -7.11691 -6.02526 -6.02396 -6.02024 -2.99337 -1.83982 -1.83133 -1.82663 -1.00690 -0.98843 -0.97497 -0.95017 -0.89067 -0.85118 -0.82889 -0.82792 -0.82362 -0.81221 -0.80395 -0.79449 -0.79059 -0.76975 -0.74603 -0.73575 -0.72925 -0.72378 -0.71502 -0.71168 -0.70139 -0.69776 -0.66543 -0.65923 -0.65735 -0.63878 -0.62957 -0.62549 -0.62294 -0.61310 -0.60694 -0.59330 -0.55440 -0.55117 -0.54578 -0.53104 -0.52956 -0.51785 -0.51682 -0.51411 -0.50277 -0.50067 -0.49267 -0.48721 -0.48063 -0.47253 -0.46980 -0.46790 -0.45984 -0.45503 -0.45372 -0.44939 -0.44606 -0.44460 -0.44355 -0.44225 -0.44008 -0.43547 -0.42393 -0.42222 -0.41974 -0.41563 -0.40881 -0.40346 -0.40167 -0.40016 -0.39478 -0.39145 -0.38820 -0.38615 -0.38491 -0.37961 -0.37629 -0.36884 -0.36414 -0.35863 -0.34934 -0.34460 -0.34061 -0.33351 -0.33070 -0.31948 -0.31704 -0.30611 -0.29664 -0.28272 -0.28067 -0.27726 -0.27437 -0.26937 -0.26831 -0.26802 -0.26375 -0.25236 -0.24640 -0.24149 -0.22706 -0.20815 -0.20105 -0.19182 -0.17922 -0.07055 -0.06748 -0.05898 -0.05301 -0.03910 -0.03300 -0.01676 -0.00564 0.00443 0.00866 0.03499 0.03930 0.04474 0.04618 0.05091 0.05511 0.05629 0.06138 0.06674 0.07536 0.07598 0.07863 0.08274 0.08541 0.08732 0.09318 0.09561 0.09771 0.09977 0.10235 0.10655 0.11049 0.11603 0.11828 0.12097 0.12737 0.12887 0.13273 0.13874 0.14131 0.14627 0.14839 0.15302 0.15356 0.15746 0.15927 0.16344 0.16780 0.17118 0.17825 0.18225 0.19241 0.19730 0.19980 0.21063 0.21083 0.21900 0.22380 0.22618 0.22697 0.23020 0.23582 0.23793 0.24536 0.24575 0.24836 0.25174 0.25742 0.25797 0.26277 0.26354 0.27066 0.27336 0.27566 0.27663 0.28082 0.28325 0.28470 0.28826 0.29403 0.29610 0.30200 0.30889 0.31370 0.31643 0.31825 0.32235 0.32763 0.32823 0.33320 0.33741 0.34290 0.34642 0.34856 0.35378 0.35762 0.36268 0.37311 0.37499 0.38015 0.38344 0.38678 0.39576 0.39692 0.39964 0.40329 0.40977 0.41257 0.41630 0.41898 0.42419 0.42788 0.42920 0.43195 0.43500 0.43970 0.44492 0.44880 0.44932 0.45291 0.45735 0.46063 0.46163 0.46752 0.47137 0.47181 0.47540 0.47921 0.48198 0.48408 0.48752 0.48869 0.49192 0.49774 0.50359 0.51066 0.51192 0.51877 0.52198 0.52968 0.53006 0.53448 0.54016 0.54311 0.54710 0.54886 0.54967 0.55554 0.55609 0.56465 0.56877 0.57418 0.57848 0.57974 0.58652 0.59213 0.59738 0.60197 0.60446 0.60811 0.61323 0.61842 0.62099 0.62387 0.62837 0.63181 0.63533 0.63910 0.64184 0.64331 0.64682 0.64822 0.65073 0.65661 0.65799 0.66314 0.66504 0.66808 0.67000 0.67594 0.67911 0.68313 0.68507 0.68687 0.68825 0.69010 0.69604 0.69757 0.70280 0.70568 0.70850 0.71445 0.71712 0.71897 0.72104 0.72395 0.72520 0.73148 0.73224 0.73468 0.73887 0.74392 0.74665 0.75144 0.75265 0.75830 0.75979 0.76256 0.76547 0.76895 0.77546 0.77633 0.77957 0.79347 0.79528 0.79804 0.79962 0.80261 0.80752 0.81240 0.81416 0.82637 0.83290 0.83895 0.83951 0.84658 0.85181 0.86272 0.86398 0.87084 0.87766 0.88134 0.88832 0.89448 0.89895 0.90297 0.91443 0.91858 0.92452 0.94558 0.95234 0.95693 0.96598 0.97262 0.97851 0.98301 0.99032 1.00307 1.01074 1.01893 1.02159 1.03139 1.03814 1.05073 1.05824 1.06183 1.06347 1.06951 1.07808 1.08536 1.09225 1.10612 1.10963 1.11772 1.12071 1.12846 1.13029 1.13116 1.14349 1.14995 1.15791 1.16448 1.16553 1.16943 1.17335 1.18091 1.18129 1.18388 1.18742 1.19025 1.19837 1.20333 1.20590 1.21359 1.22114 1.22421 1.22792 1.22998 1.23343 1.23568 1.23837 1.24116 1.24558 1.24944 1.25339 1.25688 1.25816 1.26408 1.27247 1.27548 1.28012 1.28158 1.29035 1.29745 1.29991 1.30658 1.31217 1.32102 1.32153 1.32790 1.33541 1.33981 1.34242 1.34826 1.35292 1.36007 1.36886 1.37706 1.38908 1.39192 1.39495 1.40191 1.40599 1.42362 1.42848 1.44405 1.45985 1.47330 1.49148 1.50224 1.50548 1.51189 1.52110 1.52614 1.53623 1.54928 1.56061 1.56549 1.57717 1.58701 1.59258 1.60090 1.62604 1.63681 1.64383 1.64719 1.65269 1.65518 1.65912 1.66971 1.67457 1.67812 1.68382 1.68748 1.68850 1.69250 1.69615 1.69994 1.70248 1.70602 1.71448 1.71798 1.71937 1.72669 1.73535 1.73697 1.73799 1.74208 1.74548 1.74902 1.75442 1.75610 1.75703 1.76072 1.76200 1.76411 1.76653 1.76827 1.76905 1.77604 1.77809 1.78244 1.78778 1.79124 1.79597 1.79715 1.81269 1.81580 1.81895 1.82944 1.83410 1.83786 1.84089 1.85127 1.85393 1.86410 1.86591 1.87198 1.88345 1.88850 1.90422 1.90644 1.91042 1.91439 1.91769 1.92281 1.92730 1.93426 1.94090 1.94339 1.94490 1.94982 1.95577 1.95793 1.96403 1.96805 1.97430 1.97512 1.97666 1.98590 1.99100 1.99457 1.99781 2.00169 2.00319 2.00914 2.01746 2.02368 2.02563 2.02755 2.03303 2.03645 2.03857 2.04655 2.05501 2.06204 2.06931 2.07901 2.07969 2.08380 2.08845 2.09704 2.10057 2.10533 2.11255 2.11424 2.12022 2.12381 2.13108 2.13799 2.15186 2.16246 2.17281 2.18189 2.18409 2.18653 2.19043 2.19420 2.20254 2.21398 2.21730 2.22309 2.22730 2.23886 2.25205 2.25845 2.26301 2.26887 2.28193 2.29144 2.29617 2.30007 2.31097 2.31454 2.32213 2.33206 2.34151 2.34948 2.35610 2.36768 2.37771 2.38003 2.38192 2.39201 2.39948 2.40380 2.40827 2.40970 2.41449 2.41843 2.43462 2.44000 2.44278 2.44777 2.45378 2.46363 2.47205 2.47716 2.49074 2.50657 2.51346 2.52031 2.52536 2.55143 2.56980 2.57341 2.58510 2.59223 2.59999 2.60805 2.61023 2.61880 2.62468 2.62887 2.64537 2.66211 2.66898 2.67398 2.67944 2.68438 2.69429 2.69680 2.70014 2.70615 2.71113 2.72052 2.72352 2.73412 2.74164 2.74362 2.75355 2.75826 2.76419 2.76947 2.77196 2.77988 2.78407 2.79825 2.80100 2.80824 2.81771 2.82992 2.84186 2.87736 2.88948 2.89613 2.89791 2.90964 2.91375 2.91685 2.93142 2.94011 2.95002 2.95683 2.96646 2.97477 2.97969 2.99570 3.01113 3.01488 3.02580 3.03343 3.03992 3.06326 3.07292 3.07810 3.08630 3.10576 3.11717 3.13665 3.16977 3.19523 3.23818 3.32043 3.33878 3.35668 3.38224 3.48187 3.57815 3.60296 3.61572 3.65026 45.33683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl 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 C H C H C C H C H C H C C H C H C C H C H C C 0.211049 -0.651441 -0.688830 0.447895 -0.534834 -0.214930 -0.460636 -0.191964 -0.033186 0.043890 0.121041 0.070655 -0.013713 0.041486 0.121921 0.104267 0.103616 0.120490 0.018671 0.002331 0.071406 0.003857 0.003146 -0.009405 -0.016305 0.282989 0.079503 0.017138 0.279110 0.082239 0.015048 -0.001252 -0.003323 -0.013803 0.076180 0.003416 0.014488 0.002942 0.129358 0.108454 0.190106 0.065469 0.088742 -0.093492 0.087154 -0.068771 0.015558 -0.023422 -0.029329 0.070062 -0.039147 -0.029613 0.042249 -0.017264 -0.041174 -0.030902 0.064634 -0.011246 -0.029769 -0.011145 -0.031161 0.069039 -0.045762 -0.033574 -0.007686 -0.027693 0.068341 0.066832 -0.00000 -1.50995567e+00 1.56809115e+00 3.50598629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8379 3.9857 8.9113 10.4894 -272.7000 -231.6498 -263.0242 5.3621 21.0622 1.4307 -16.9087 24.1415 -7.2328 5.3621 21.0622 1.4307 -41.2790 -2.3419 83.9001 105.3407 71.1569 120.1118 63.9630 -27.6552 -15.2016 45.6065 -20922.3029 -5275.7844 -3972.6596 241.6543 -67.6934 -10.9417 87.2136 202.6715 74.6451 -4163.9718 -4421.7194 -1623.2660 -94.1059 -6.5677 -76.3175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GATCHAN48 IROCA Ru2c ES64L-G16RevA.03 198 C1[X(C31H29Cl2N3ORuS)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;44;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;42;43;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3595,-.3247,-.4545;4.6562,-1.195,-.3922;2.479,.1199,-2.8476;1.6456,-2.4637,-.7237;.1633,-2.7731,-.5752;2.1268,-.3691,1.5941;.3909,.5865,-.3617;2.9594,1.6342,-.0705;2.4586,-3.5889,.4417;2.0877,-4.6009,.2329;3.5454,-3.4904,.3284;2.1459,-3.2648,1.4422;2.1862,-3.1868,-2.2878;1.8345,-4.2267,-2.3165;1.735,-2.5727,-3.0759;3.2794,-3.096,-2.3376;3.1127,-.5846,2.4864;4.0512,-.9451,2.0573;2.9371,-.3476,3.8471;3.7617,-.5397,4.5354;1.7115,.145,4.2999;1.5483,.352,5.3596;.6965,.375,3.3686;-.2767,.7607,3.6774;.9286,.0986,2.0224;-.1379,.197,.9709;-.5547,-.813,.8518;-.9566,.8607,1.2916;.6192,2.0491,-.4804;.6541,2.2629,-1.5588;-.214,2.6242,-.0466;1.9412,2.5081,.0623;2.1492,3.7964,.5551;1.3028,4.4764,.6668;3.4465,4.1968,.8797;3.635,5.2021,1.2628;4.495,3.2931,.7008;5.5264,3.566,.9291;4.2118,2.0126,.2301;4.9762,1.2454,.0866;-.552,.1283,-1.4532;-.528,-.9629,-1.425;-.0807,.4399,-2.3922;-1.9601,.664,-1.3317;-2.9943,-.0776,-.7005;-2.8111,-1.4287,-.2267;-1.8584,-1.9353,-.3851;-3.8168,-2.1038,.4006;-3.65,-3.1284,.7429;-5.1071,-1.5129,.6159;-6.1485,-2.1942,1.2702;-5.9699,-3.208,1.6373;-7.3941,-1.5918,1.4474;-8.1925,-2.1354,1.9581;-7.6288,-.3008,.9729;-8.6074,.166,1.1106;-6.618,.4174,.3101;-6.8331,1.7448,-.1979;-7.8167,2.2008,-.0598;-5.8409,2.4218,-.8419;-6.0174,3.4282,-1.23;-4.5403,1.8393,-1.0307;-3.5109,2.5186,-1.7018;-3.706,3.5114,-2.1146;-2.2562,1.936,-1.8459;-1.4795,2.4801,-2.3869;-4.2868,.5228,-.5338;-5.3347,-.1889,.13; Ru2c Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 102 35 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 1 1 12 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 1 1 0 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 221.7600000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/complexes/cis_fac-2c/b_svpd_cl/Ru2c_svpd_cl_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 44 44 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 41 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 65 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4569 2.437 2.271 2.0622 2.1713 2.0844 1.5215 1.8125 1.806 1.3471 1.3557 1.4857 1.4851 1.5134 1.3483 1.3424 1.0979 1.0972 1.0971 1.0981 1.0963 1.0981 1.0931 1.3923 1.0912 1.3963 1.092 1.3965 1.0914 1.3938 1.5009 1.0991 1.1016 1.1 1.1013 1.501 1.3949 1.0915 1.396 1.0922 1.3957 1.091 1.3934 1.0925 1.0918 1.0959 1.5114 1.4205 1.4036 1.4434 1.4348 1.0906 1.3641 1.093 1.4354 1.406 1.4286 1.0929 1.395 1.0926 1.3953 1.0929 1.406 1.4374 1.4307 1.0929 1.3629 1.0929 1.4375 1.404 1.4298 1.0928 1.3909 1.0919 1.4302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 2 2 2 2 3 3 3 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 7 7 7 42 42 43 41 41 45 44 44 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 44 44 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 41 41 41 44 44 44 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 8 4 7 8 6 7 7 8 8 5 9 13 9 13 13 17 25 25 26 29 41 29 41 41 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 42 43 44 43 44 44 45 65 65 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 92.5035 87.8928 94.1668 93.3935 94.0628 90.5629 89.7318 93.5558 96.622 82.2023 82.5132 81.8752 119.0918 111.561 112.6869 104.3578 107.1432 100.0212 125.3744 113.961 119.5218 104.5355 105.6954 114.0175 112.6161 110.2311 109.6567 114.2002 125.0757 119.9854 107.3639 108.7931 105.9689 113.4353 110.4568 110.4858 107.8133 105.9662 107.7053 112.323 113.3291 109.3236 114.9056 121.8589 123.2322 119.4169 119.1891 121.3907 120.8462 118.6699 120.4832 121.1714 119.3686 119.4587 121.3809 115.4238 123.0497 113.1225 106.1785 111.5714 106.5704 111.3245 107.6574 105.9393 111.4996 114.0615 107.9774 105.4888 111.3606 115.5514 121.3848 122.7838 119.7317 119.053 121.2096 120.3952 118.857 120.7473 121.4262 119.0535 119.5184 121.6221 115.1767 123.1991 105.679 105.3015 114.5283 107.2718 111.8815 111.6365 121.933 119.231 118.8336 122.8236 119.2728 117.8994 119.8728 121.3729 118.7446 119.7001 121.8675 118.4287 122.4191 118.279 119.2981 118.9954 120.7463 120.258 119.8008 120.4345 119.7644 120.1963 120.8003 119.0032 122.0566 119.1894 118.7538 118.3767 121.116 120.5068 120.5017 121.2939 118.2045 122.0091 119.2014 118.7863 119.2881 120.5485 120.1631 122.1387 118.8856 118.9716 120.3083 120.3788 119.3128 119.5297 120.1528 120.3174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A139 A140 A141 A142 A143 A144 2 3 4 2 3 4 1 1 1 1 1 1 7 6 8 7 6 8 3 2 2 3 2 2 -1 -1 -1 -2 -2 -2 183.0664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.6703 181.2863 184.7429 172.6092 183.8567 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 2 2 2 3 3 3 6 6 6 7 7 7 5 5 9 9 13 13 2 2 4 4 7 7 8 8 3 3 3 4 4 4 6 6 6 8 8 8 2 2 3 3 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 41 41 41 1 1 1 26 26 26 41 41 41 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 7 7 42 42 43 43 41 41 65 65 41 41 45 45 44 44 67 67 44 44 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 44 44 44 44 44 44 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 32 39 32 39 32 39 17 25 17 25 17 25 17 25 26 29 41 26 29 41 26 29 41 26 29 41 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 42 43 44 42 43 44 42 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 45 65 45 65 45 65 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 44 66 44 66 50 57 50 57 167.9775 46.3101 -65.2811 -99.6608 138.6717 27.0806 73.9312 -47.7362 -159.3274 -8.6202 -130.2876 118.1212 -8.6697 159.0926 -128.7675 38.9948 119.0717 -73.166 10.4784 178.1235 98.6211 -93.7338 -165.1725 2.4726 -82.404 85.2411 167.139 -73.8148 46.6989 72.9831 -167.9707 -47.457 -19.7178 99.3285 -140.1578 -103.2123 15.8339 136.3476 -176.4179 -6.3224 91.0901 -98.8144 -82.6554 87.4401 0.4832 170.5787 -178.3626 -55.2302 63.5793 51.7864 174.9189 -66.2716 -58.9586 64.1738 -177.0167 177.7366 -61.8062 55.1064 -49.3854 71.0717 -172.0157 59.1587 179.6159 -63.4715 -11.9743 167.3813 -178.989 0.3666 -167.8046 16.4532 0.6294 -175.1128 33.7264 -82.8104 160.1685 -80.5263 162.9369 45.9158 156.6607 40.1238 -76.8973 86.0754 -156.6997 -29.4989 -160.379 -43.154 84.0468 -37.2447 79.9803 -152.8189 51.4312 -61.929 175.0438 -65.7662 -179.1263 57.8465 169.7032 56.343 -66.6842 -17.6202 168.2963 171.7331 -2.3504 -168.5919 10.8968 0.9723 -179.5391 179.7594 -0.9032 -0.9394 178.398 -179.2526 0.4418 0.0713 179.7657 -179.9174 0.504 -0.2219 -179.8005 -1.0651 174.3465 179.349 -5.2395 -35.5146 80.7905 -162.0876 148.8223 -94.8727 22.2492 33.0845 -152.9236 -82.7531 91.2388 160.3571 -25.651 -178.9941 1.8695 7.3568 -171.7797 179.7113 -0.0258 0.5881 -179.149 179.2252 -1.281 -0.511 178.9828 0.8484 -178.5985 -179.648 0.9051 -95.3236 84.1106 24.9007 -155.6651 145.1338 -35.4321 -5.07 175.6967 175.4936 -3.7397 -176.3559 4.3923 3.0959 -176.1559 -2.5316 178.6151 176.7117 -2.1416 1.7015 -178.3335 -177.5695 2.3955 179.6257 0.3345 0.7598 -178.5314 -179.4923 1.2272 1.2078 -178.0727 0.5433 -179.2717 179.8167 0.0017 178.9567 -0.9291 -0.3468 179.7674 -179.9977 0.2134 0.1897 -179.5993 179.7669 -0.0764 -0.0221 -179.8655 179.5513 -0.2699 -0.294 179.8848 -0.0277 -179.7525 179.7942 0.0694 0.4787 -179.6357 -179.3485 0.5371 179.5913 -0.392 -0.1277 179.8891 179.4466 0.1073 -0.537 -179.8764 -1.4021 178.8164 177.9399 -1.8416 -179.541 0.4937 1.0982 -178.8671 -0.2619 178.9893 179.9585 -0.7903 -0.8936 179.2215 179.0718 -0.8131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00124 0.00200 0.00267 0.00302 0.00397 0.00560 0.00808 0.00901 0.01044 0.01122 0.01248 0.01491 0.01543 0.01564 0.01640 0.01705 0.01765 0.01774 0.01816 0.01866 0.01894 0.01921 0.02013 0.02019 0.02093 0.02131 0.02252 0.02301 0.02326 0.02362 0.02379 0.02462 0.02495 0.02505 0.02520 0.02521 0.02544 0.02565 0.02611 0.02673 0.02695 0.02734 0.02846 0.02868 0.02877 0.03005 0.03055 0.03076 0.03110 0.03319 0.03467 0.03508 0.04001 0.04084 0.04121 0.04153 0.04222 0.04314 0.04437 0.04546 0.04567 0.04905 0.05185 0.05455 0.05880 0.06345 0.06639 0.06900 0.07720 0.07939 0.08074 0.08427 0.08697 0.08902 0.09405 0.09636 0.10299 0.10615 0.10624 0.10746 0.10971 0.11088 0.11152 0.11246 0.11315 0.11404 0.11489 0.11603 0.11628 0.11919 0.11974 0.11989 0.12105 0.12134 0.12221 0.12311 0.12525 0.12689 0.12731 0.12847 0.13099 0.13565 0.14359 0.14610 0.14842 0.15267 0.15993 0.17303 0.17518 0.18245 0.18302 0.18764 0.19056 0.19368 0.19628 0.19692 0.19719 0.19746 0.19781 0.19976 0.20074 0.20097 0.20272 0.20647 0.20868 0.21502 0.21704 0.22242 0.24141 0.24435 0.26145 0.26341 0.26832 0.27587 0.27893 0.28323 0.28668 0.28791 0.29160 0.29563 0.30769 0.31094 0.31859 0.33400 0.33541 0.34027 0.34108 0.34491 0.34610 0.34721 0.34860 0.34938 0.35077 0.35091 0.35361 0.35394 0.35590 0.35618 0.35676 0.35724 0.35760 0.35808 0.35826 0.35839 0.35897 0.35947 0.35984 0.36010 0.36136 0.36152 0.36288 0.36322 0.36337 0.38185 0.38713 0.38852 0.39271 0.39618 0.40292 0.41874 0.43378 0.43579 0.44476 0.45190 0.45759 0.46095 0.46744 0.47168 0.47771 0.48826 0.49305 0.49526 0.50245 0.52643 0.53711 0.54067 0.54605 0.56141 Angle between quadratic step and forces= 71.09 degrees. 1 2 0.00041198 0.00000012 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 4.64281 4.60530 4.29153 3.89695 4.10307 3.93895 2.87519 3.42521 3.41293 2.54558 2.56197 2.80750 2.80637 2.85989 2.54797 2.53678 2.07464 2.07333 2.07326 2.07507 2.07162 2.07503 2.06560 2.63109 2.06211 2.63865 2.06360 2.63907 2.06251 2.63387 2.83626 2.07702 2.08178 2.07871 2.08123 2.83643 2.63605 2.06260 2.63800 2.06402 2.63753 2.06173 2.63314 2.06443 2.06312 2.07088 2.85618 2.68445 2.65243 2.72769 2.71143 2.06087 2.57782 2.06550 2.71253 2.65701 2.69966 2.06519 2.63616 2.06463 2.63670 2.06524 2.65699 2.71637 2.70365 2.06537 2.57560 2.06538 2.71649 2.65324 2.70196 2.06510 2.62833 2.06331 2.70265 1.61449 1.53402 1.64352 1.63002 1.64171 1.58062 1.56612 1.63286 1.68637 1.43470 1.44013 1.42899 2.07854 1.94711 1.96676 1.82139 1.87000 1.74570 2.18820 1.98900 2.08605 1.82449 1.84473 1.98998 1.96552 1.92390 1.91387 1.99317 2.18298 2.09414 1.87385 1.89880 1.84951 1.97982 1.92784 1.92834 1.88170 1.84946 1.87981 1.96041 1.97797 1.90806 2.00548 2.12684 2.15081 2.08422 2.08024 2.11867 2.10916 2.07118 2.10283 2.11484 2.08338 2.08495 2.11850 2.01453 2.14762 1.97436 1.85316 1.94729 1.86000 1.94298 1.87898 1.84899 1.94603 1.99075 1.88456 1.84113 1.94361 2.01675 2.11856 2.14298 2.08971 2.07787 2.11551 2.10129 2.07445 2.10744 2.11929 2.07788 2.08599 2.12271 2.01021 2.15023 1.84445 1.83786 1.99890 1.87225 1.95270 1.94843 2.12813 2.08097 2.07404 2.14368 2.08170 2.05773 2.09217 2.11836 2.07248 2.08916 2.12699 2.06697 2.13662 2.06436 2.08214 2.07686 2.10742 2.09890 2.09092 2.10198 2.09028 2.09782 2.10836 2.07700 2.13029 2.08025 2.07264 2.06606 2.11387 2.10324 2.10315 2.11698 2.06306 2.12946 2.08046 2.07321 2.08197 2.10397 2.09724 2.13172 2.07495 2.07645 2.09978 2.10101 2.08240 2.08619 2.09706 2.09993 3.19511 3.25801 3.16404 3.22437 3.01260 3.20890 2.93176 0.80826 -1.13937 -1.73941 2.42028 0.47264 1.29034 -0.83315 -2.78079 -0.15045 -2.27395 2.06160 -0.15132 2.77669 -2.24742 0.68059 2.07819 -1.27699 0.18288 3.10884 1.72126 -1.63596 -2.88280 0.04315 -1.43822 1.48774 2.91713 -1.28831 0.81505 1.27380 -2.93164 -0.82828 -0.34414 1.73361 -2.44622 -1.80139 0.27635 2.37971 -3.07907 -0.11035 1.58982 -1.72464 -1.44261 1.52612 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-0.00010 0.00025 -0.00037 -0.00012 -0.00046 -0.00021 -0.00036 -0.00011 -0.00040 -0.00015 0.00016 0.00018 0.00012 0.00030 0.00032 0.00025 0.00030 0.00032 0.00026 0.00022 0.00024 0.00018 -0.00040 -0.00009 -0.00042 -0.00011 -0.00040 -0.00009 -0.00032 -0.00001 -0.00043 -0.00051 -0.00038 -0.00051 -0.00059 -0.00046 -0.00073 -0.00081 -0.00068 -0.00047 -0.00033 -0.00039 -0.00038 -0.00024 -0.00030 -0.00027 -0.00013 -0.00019 0.00037 0.00035 0.00010 0.00008 -0.00029 -0.00013 -0.00004 0.00012 -0.00046 -0.00053 -0.00042 -0.00047 -0.00055 -0.00043 -0.00046 -0.00053 -0.00041 -0.00018 -0.00014 -0.00015 -0.00013 -0.00009 -0.00010 -0.00012 -0.00008 -0.00009 -0.00009 -0.00009 -0.00008 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 -0.00014 0.00032 0.00038 0.00004 0.00009 -0.00041 -0.00037 -0.00008 -0.00004 -0.00009 -0.00006 -0.00012 -0.00009 0.00002 0.00000 0.00005 0.00003 0.00006 0.00004 0.00005 0.00002 -0.00003 -0.00019 -0.00005 -0.00021 0.00041 0.00060 0.00034 0.00057 0.00075 0.00049 -0.00012 -0.00017 -0.00010 -0.00016 -0.00014 -0.00019 -0.00002 -0.00004 0.00004 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00006 0.00002 -0.00017 -0.00009 -0.00012 -0.00005 -0.00016 -0.00009 0.00004 0.00001 -0.00004 -0.00006 -0.00002 -0.00002 0.00005 0.00005 0.00001 -0.00001 0.00003 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00005 -0.00003 -0.00006 -0.00004 0.00004 0.00003 0.00006 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 4.64288 4.60535 4.29198 3.89685 4.10299 3.93880 2.87510 3.42528 3.41284 2.54563 2.56194 2.80745 2.80637 2.85991 2.54794 2.53682 2.07464 2.07330 2.07323 2.07506 2.07160 2.07503 2.06560 2.63103 2.06213 2.63870 2.06360 2.63902 2.06252 2.63391 2.83630 2.07703 2.08180 2.07870 2.08123 2.83642 2.63607 2.06261 2.63794 2.06403 2.63757 2.06174 2.63310 2.06443 2.06310 2.07085 2.85619 2.68446 2.65239 2.72770 2.71144 2.06090 2.57780 2.06551 2.71255 2.65700 2.69963 2.06519 2.63616 2.06465 2.63669 2.06525 2.65698 2.71636 2.70366 2.06539 2.57560 2.06538 2.71649 2.65323 2.70196 2.06510 2.62832 2.06333 2.70266 1.61451 1.53393 1.64352 1.63005 1.64158 1.58053 1.56616 1.63286 1.68647 1.43479 1.44021 1.42897 2.07860 1.94704 1.96655 1.82146 1.87020 1.74564 2.18832 1.98898 2.08600 1.82453 1.84472 1.98995 1.96553 1.92392 1.91384 1.99324 2.18296 2.09414 1.87375 1.89880 1.84961 1.97981 1.92779 1.92840 1.88187 1.84958 1.87960 1.96039 1.97792 1.90804 2.00545 2.12686 2.15081 2.08424 2.08026 2.11862 2.10914 2.07115 2.10287 2.11487 2.08337 2.08492 2.11853 2.01459 2.14751 1.97447 1.85330 1.94730 1.85994 1.94294 1.87881 1.84900 1.94603 1.99072 1.88459 1.84111 1.94362 2.01673 2.11856 2.14300 2.08968 2.07788 2.11553 2.10133 2.07444 2.10741 2.11924 2.07788 2.08603 2.12270 2.01020 2.15025 1.84450 1.83786 1.99889 1.87223 1.95268 1.94842 2.12809 2.08099 2.07406 2.14373 2.08168 2.05771 2.09218 2.11836 2.07248 2.08917 2.12700 2.06694 2.13660 2.06435 2.08217 2.07689 2.10740 2.09889 2.09093 2.10197 2.09028 2.09780 2.10838 2.07700 2.13031 2.08024 2.07264 2.06609 2.11387 2.10322 2.10313 2.11698 2.06308 2.12944 2.08047 2.07322 2.08197 2.10396 2.09726 2.13172 2.07493 2.07646 2.09978 2.10103 2.08238 2.08618 2.09706 2.09995 3.19504 3.25803 3.16398 3.22436 3.01274 3.20882 2.93191 0.80833 -1.13907 -1.73924 2.42036 0.47296 1.29050 -0.83309 -2.78048 -0.15039 -2.27397 2.06182 -0.15156 2.77679 -2.24778 0.68057 2.07810 -1.27674 0.18252 3.10873 1.72080 -1.63617 -2.88316 0.04305 -1.43862 1.48759 2.91729 -1.28813 0.81517 1.27410 -2.93132 -0.82803 -0.34384 1.73393 -2.44596 -1.80117 0.27660 2.37989 -3.07947 -0.11044 1.58940 -1.72475 -1.44301 1.52603 0.00811 2.97715 -3.11344 -0.96446 1.10929 0.90333 3.05232 -1.15712 -1.02975 1.11924 -3.09021 3.10162 -1.07906 0.96139 -0.86232 1.24019 -3.00254 1.03225 3.13476 -1.10798 -0.20862 2.92170 -3.12385 0.00648 -2.92904 0.28703 0.01095 -3.05617 0.58818 -1.44585 2.79505 -1.40592 2.84324 0.80095 2.73379 0.69977 -1.34252 1.50212 -2.73507 -0.51501 -2.79927 -0.75327 1.46679 -0.65016 1.39584 -2.66728 0.89756 -1.08095 3.05501 -1.14798 -3.12649 1.00947 2.96173 0.98323 -1.16400 -0.30721 2.93770 2.99734 -0.04093 -2.94289 0.18981 0.01689 -3.13359 3.13730 -0.01583 -0.01651 3.11355 -3.12853 0.00771 0.00129 3.13754 -3.14009 0.00884 -0.00382 -3.13809 -0.01861 3.04273 3.13018 -0.09166 -0.61943 1.41066 -2.82862 2.59800 -1.65509 0.38882 0.57731 -2.66920 -1.44442 1.59226 2.79862 -0.44789 -3.12405 0.03259 0.12844 -2.99810 3.13654 -0.00048 0.01022 -3.12679 3.12806 -0.02232 -0.00893 3.12387 0.01482 -3.11715 -3.13539 0.01582 -1.66388 1.46791 0.43448 -2.71692 2.53290 -0.61849 -0.08845 3.06650 3.06290 -0.06533 -3.07801 0.07664 0.05408 -3.07445 -0.04418 3.11741 3.08423 -0.03736 0.02973 -3.11248 -3.09916 0.04181 3.13501 0.00581 0.01320 -3.11601 -3.13269 0.02145 0.02114 -3.10791 0.00949 -3.12887 3.13842 0.00006 3.12338 -0.01623 -0.00608 3.13751 -3.14156 0.00371 0.00330 -3.13461 3.13750 -0.00134 -0.00041 -3.13925 3.13377 -0.00470 -0.00511 3.13961 -0.00047 -3.13727 3.13801 0.00122 0.00836 -3.13522 -3.13021 0.00939 3.13445 -0.00685 -0.00224 3.13964 3.13193 0.00188 -0.00938 -3.13943 -0.02447 3.12092 3.10563 -0.03217 -3.13358 0.00862 0.01917 -3.12180 -0.00458 3.12395 3.14085 -0.01382 -0.01560 3.12800 3.12538 -0.01421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.002240 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.440563e-08 Grimme-D3(BJ) -0.2180582269 C31H29Cl2N3ORuS C1 1 C1 1 C1 1 0.1419009 0.0510347 0.0480239 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 763 758 758 760 763 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2850.75666767801 -2850.75666768 1 2.770404272041e+03 -1.773624981604e+04 6.578305971570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 38074568 LenY= 37460696 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 68. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 44. 20839 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 39321600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. Estimated number of processors is: 7 FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 3 NMatS0= 3 NMatT0= 0 NMatD0= 3 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 44. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. There are 207 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 207 vectors produced by pass 0 Test12= 9.04D-14 1.00D-09 XBig12= 9.04D+02 1.63D+01. Estimated number of processors is: 7 AX will form 3 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 207 vectors produced by pass 1 Test12= 9.04D-14 1.00D-09 XBig12= 2.14D+02 1.97D+00. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 205 vectors produced by pass 2 Test12= 9.04D-14 1.00D-09 XBig12= 2.39D+00 2.14D-01. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 204 vectors produced by pass 3 Test12= 9.04D-14 1.00D-09 XBig12= 1.16D-02 8.98D-03. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 204 vectors produced by pass 4 Test12= 9.04D-14 1.00D-09 XBig12= 3.77D-05 5.14D-04. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 204 vectors produced by pass 5 Test12= 9.04D-14 1.00D-09 XBig12= 6.06D-08 2.20D-05. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 106 vectors produced by pass 6 Test12= 9.04D-14 1.00D-09 XBig12= 7.02D-11 5.29D-07. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 65 vectors produced by pass 7 Test12= 9.04D-14 1.00D-09 XBig12= 7.10D-14 2.01D-08. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 15 ShMem 1 Linda. 40 vectors produced by pass 8 Test12= 9.04D-14 1.00D-09 XBig12= 1.64D-15 2.60D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 18 vectors produced by pass 9 Test12= 9.04D-14 1.00D-09 XBig12= 1.12D-15 2.06D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 12 vectors produced by pass 10 Test12= 9.04D-14 1.00D-09 XBig12= 1.87D-15 2.06D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 10 vectors produced by pass 11 Test12= 9.04D-14 1.00D-09 XBig12= 1.26D-15 1.67D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 6 vectors produced by pass 12 Test12= 9.04D-14 1.00D-09 XBig12= 1.25D-15 1.57D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. 5 vectors produced by pass 13 Test12= 9.04D-14 1.00D-09 XBig12= 9.41D-16 1.52D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 1 vectors produced by pass 14 Test12= 9.04D-14 1.00D-09 XBig12= 5.00D-16 1.08D-09. Estimated number of processors is: 11 CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 1494 with 207 vectors. Estimated number of processors is: 7 FullF1: Do perturbations 1 to 3. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 480.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 601.957 13.725 456.612 -45.974 -25.362 383.134 942.271 24.889 811.883 -121.674 -78.197 683.322 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT239028.300S Tue May 6 00:13:58 2025 -101.41865 -101.40639 -88.98107 -19.09461 -14.39446 -14.38975 -14.37953 -10.26182 -10.25923 -10.24679 -10.24515 -10.24372 -10.24266 -10.23373 -10.23124 -10.22833 -10.22477 -10.22449 -10.21933 -10.21305 -10.20945 -10.20570 -10.20497 -10.20400 -10.20382 -10.20251 -10.20222 -10.20164 -10.20131 -10.19996 -10.19934 -10.19868 -10.19829 -10.19794 -10.19725 -10.19668 -10.19416 -10.18861 -9.36767 -9.35566 -8.05691 -7.13320 -7.12925 -7.12891 -7.12128 -7.11710 -7.11691 -6.02526 -6.02396 -6.02024 -2.99337 -1.83982 -1.83133 -1.82663 -1.00690 -0.98843 -0.97497 -0.95017 -0.89067 -0.85118 -0.82889 -0.82792 -0.82362 -0.81221 -0.80395 -0.79449 -0.79059 -0.76975 -0.74603 -0.73575 -0.72925 -0.72378 -0.71502 -0.71168 -0.70139 -0.69776 -0.66543 -0.65923 -0.65735 -0.63878 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1.96403 1.96805 1.97430 1.97512 1.97666 1.98590 1.99100 1.99457 1.99781 2.00169 2.00319 2.00914 2.01746 2.02368 2.02563 2.02755 2.03303 2.03645 2.03857 2.04655 2.05501 2.06204 2.06931 2.07901 2.07969 2.08380 2.08845 2.09704 2.10057 2.10533 2.11255 2.11424 2.12022 2.12381 2.13108 2.13799 2.15186 2.16246 2.17281 2.18189 2.18409 2.18653 2.19043 2.19420 2.20254 2.21398 2.21730 2.22309 2.22730 2.23886 2.25205 2.25845 2.26301 2.26887 2.28193 2.29144 2.29617 2.30007 2.31097 2.31454 2.32213 2.33206 2.34151 2.34948 2.35610 2.36768 2.37771 2.38003 2.38192 2.39201 2.39948 2.40380 2.40827 2.40970 2.41449 2.41843 2.43462 2.44000 2.44278 2.44777 2.45378 2.46363 2.47205 2.47716 2.49074 2.50657 2.51346 2.52031 2.52536 2.55143 2.56980 2.57341 2.58510 2.59223 2.59999 2.60805 2.61023 2.61880 2.62468 2.62887 2.64537 2.66211 2.66898 2.67398 2.67944 2.68439 2.69429 2.69680 2.70014 2.70615 2.71113 2.72052 2.72352 2.73412 2.74164 2.74362 2.75355 2.75826 2.76419 2.76947 2.77196 2.77988 2.78407 2.79825 2.80100 2.80824 2.81771 2.82992 2.84186 2.87736 2.88948 2.89613 2.89791 2.90964 2.91375 2.91685 2.93142 2.94011 2.95002 2.95683 2.96646 2.97477 2.97969 2.99570 3.01113 3.01488 3.02580 3.03343 3.03992 3.06326 3.07292 3.07810 3.08630 3.10576 3.11717 3.13665 3.16977 3.19523 3.23818 3.32043 3.33878 3.35668 3.38224 3.48187 3.57815 3.60296 3.61572 3.65026 45.33683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl 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 C H C H C C H C H C H C C H C H C C H C H C C 0.211049 -0.651441 -0.688830 0.447894 -0.534832 -0.214929 -0.460636 -0.191964 -0.033187 0.043890 0.121041 0.070655 -0.013712 0.041486 0.121921 0.104267 0.103616 0.120490 0.018670 0.002331 0.071406 0.003857 0.003146 -0.009405 -0.016305 0.282989 0.079503 0.017138 0.279110 0.082239 0.015048 -0.001252 -0.003322 -0.013803 0.076180 0.003416 0.014488 0.002942 0.129358 0.108454 0.190106 0.065469 0.088742 -0.093492 0.087154 -0.068770 0.015558 -0.023422 -0.029329 0.070062 -0.039147 -0.029613 0.042249 -0.017264 -0.041175 -0.030902 0.064634 -0.011247 -0.029769 -0.011145 -0.031161 0.069039 -0.045762 -0.033574 -0.007686 -0.027693 0.068341 0.066832 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 44 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 Ru Cl 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 0.211049 -0.651441 -0.688830 0.447894 -0.534832 -0.214929 -0.460636 -0.191964 0.202400 0.253961 0.224106 0.021001 0.075263 -0.006259 -0.016305 0.379631 0.376397 -0.001252 -0.017126 0.079596 0.017430 0.237812 0.344317 -0.093492 0.087154 -0.053212 -0.052751 0.070062 -0.068761 0.024985 -0.072076 0.064634 -0.041015 -0.042306 0.069039 -0.079336 -0.035380 0.068341 0.066832 -0.00000 -1.50995381e+00 1.56809913e+00 3.50597851e+00 6.01957128e+02 1.37246595e+01 4.56612027e+02 -4.59740035e+01 -2.53620799e+01 3.83134282e+02 -1.1009 -0.0025 -0.0020 -0.0008 4.0919 4.3075 20.2406 25.7173 39.4078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2310 25.7100 39.4075 41.8991 46.3904 56.2683 64.4003 88.8701 103.9712 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