Gaussian 16 GINC-GATCHAN47 IROCA Ru2b 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;47;49;50;52;54;55;57;59;61;62;64;66;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;46;48;51;53;56;58;60;63;65/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8587,-1.4175,11.4335;.4247,-1.2126,9.4928;.2335,-.1923,12.7662;.8364,-3.3037,12.0015;1.5223,-4.599,11.7606;3.2037,-1.3731,12.9994;2.9597,.4094,11.0341;3.2163,-2.1549,10.0676;-.8236,-3.4499,11.3352;-1.2529,-4.252,11.7012;-.7794,-3.52,10.3592;-1.3462,-2.6589,11.5831;.3718,-3.3546,13.736;-.215,-4.1233,13.895;-.1011,-2.529,13.9722;1.177,-3.4387,14.2881;3.6197,-2.4195,13.7512;3.311,-3.2913,13.5322;4.4755,-2.2697,14.8236;4.7348,-3.024,15.341;4.9497,-1.0138,15.1361;5.535,-.8892,15.8744;4.5578,.0666,14.3555;4.8805,.9395,14.5466;3.6918,-.1427,13.2941;3.2539,.9623,12.3842;2.4438,1.3975,12.7513;3.9684,1.6446,12.3181;4.2486,.0114,10.3715;4.562,.7508,9.7912;4.9389,-.1485,11.0625;4.0711,-1.223,9.5497;4.7815,-1.4411,8.3823;5.3483,-.7633,8.0341;4.6597,-2.6581,7.7243;5.1315,-2.8288,6.9174;3.8313,-3.6123,8.2791;3.7489,-4.464,7.8664;3.12,-3.3343,9.4341;2.5442,-4.0006,9.7893;2.1636,1.3755,10.2174;1.3156,1.557,10.6942;1.9312,.936,9.3605;2.8213,2.7014,9.9021;2.7413,3.7367,10.8382;2.3324,3.5684,11.6797;3.2424,4.9995,10.5739;3.1689,5.6801,11.2325;3.8538,5.2838,9.3515;4.3897,6.5881,9.0445;4.3556,7.2695,9.7053;4.9305,6.8579,7.8592;5.2777,7.7264,7.6952;5.0015,5.8686,6.8267;5.5358,6.1498,5.5644;5.8529,7.0237,5.3711;5.6058,5.1687,4.6021;5.9809,5.3736,3.7537;5.1377,3.8862,4.8471;5.1981,3.2215,4.1707;4.5762,3.5672,6.093;4.0612,2.2547,6.3931;4.1111,1.5757,5.7308;3.5102,1.9694,7.5921;3.1765,1.0937,7.7493;3.4126,2.9546,8.6439;3.9278,4.2637,8.3685;4.506,4.561,7.0979; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1390954.1.llarga3d.q/Gau-11742.inp" -scrdir="/sgetmp/1390954.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/trans_fac-2b/b_svpd_cl/Ru2b_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 Ru2b 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 1 12 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 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 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 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1 0 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 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 47 47 49 49 50 50 52 52 54 54 55 55 57 57 59 59 61 61 62 62 64 64 66 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 66 46 47 48 49 50 67 51 52 53 54 55 68 56 57 58 59 60 61 62 68 63 64 65 66 67 68 2.4217 2.4328 2.2193 2.0647 2.1701 2.0622 1.4854 1.7947 1.7964 1.3539 1.3561 1.4883 1.5028 1.4948 1.3665 1.3422 0.9807 0.9795 0.9799 0.9801 0.9803 0.9799 0.9505 1.3802 0.9507 1.3783 0.9504 1.3893 0.9501 1.3857 1.4969 0.9902 0.9902 0.9908 0.9898 1.4936 1.3838 0.9497 1.3889 0.9501 1.3801 0.95 1.3846 0.9496 0.9897 0.9907 1.5132 1.3981 1.4131 0.9505 1.3841 0.9499 1.3961 1.4432 1.4185 0.9497 1.3305 0.9496 1.4317 1.3994 1.4244 0.9496 1.376 0.95 1.387 0.9503 1.4033 1.4415 1.4151 0.9498 1.3501 0.9502 1.4444 1.4335 1.4273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 47 47 50 49 49 51 50 50 53 52 52 55 54 54 56 55 55 58 57 57 60 59 59 62 61 61 63 62 62 65 44 44 64 49 49 66 54 54 61 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 47 47 47 49 49 49 50 50 50 52 52 52 54 54 54 55 55 55 57 57 57 59 59 59 61 61 61 62 62 62 64 64 64 66 66 66 67 67 67 68 68 68 3 4 7 8 4 6 7 6 8 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 66 66 46 47 47 48 49 49 50 67 67 51 52 52 53 54 54 55 68 68 56 57 57 58 59 59 60 61 61 62 68 68 63 64 64 65 66 66 64 67 67 66 68 68 61 67 67 90.046 90.2434 94.6871 83.6451 88.8593 90.5084 90.9032 97.1375 99.7225 77.9339 94.6555 81.0906 119.1409 113.5967 112.9771 107.2068 104.5531 96.7151 127.2028 114.7586 118.0317 104.2472 107.058 111.9934 109.1959 111.1497 112.7679 114.7713 125.4223 117.724 109.4454 109.5109 109.485 109.4558 109.4162 109.514 109.4928 109.4795 109.5036 109.432 109.47 109.4494 118.766 122.5526 118.6813 120.3887 119.2348 120.3766 120.4965 118.9536 120.5499 120.3719 119.2907 120.3373 121.8965 115.6158 122.4782 109.5744 109.7483 109.7621 109.784 109.7603 108.1925 109.3886 109.4644 111.0734 107.9851 109.3938 109.4778 115.4301 122.2339 122.2382 120.2153 119.5221 120.2626 121.0827 117.9061 121.0112 119.8222 120.3235 119.8543 122.2264 118.9095 118.8641 108.1575 108.1053 116.6606 107.2822 108.186 108.0906 118.9788 121.6269 119.1704 119.0951 121.8086 119.0963 119.5568 120.7665 119.6767 122.2016 118.8934 118.8936 119.1449 121.5809 119.2742 119.2021 121.4978 119.3002 122.0476 118.6741 119.2778 119.7386 120.4654 119.796 119.3913 121.2343 119.3743 119.9698 120.1363 119.8938 122.3271 119.3868 118.286 119.1417 121.5383 119.32 119.007 122.0178 118.9752 123.6681 119.0171 117.3045 120.3217 119.2223 120.4516 119.4883 120.108 120.3985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 7 6 8 7 3 2 2 3 2 2 -1 -1 -1 -2 -2 -2 180.5544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6911 184.9305 187.3715 171.3847 179.7695 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 D234 D235 D236 2 2 2 3 3 3 6 6 6 8 8 8 5 5 5 9 9 9 13 13 13 3 3 4 4 7 7 8 8 2 2 2 3 3 3 6 6 6 8 8 8 2 2 4 4 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 66 66 41 41 45 45 44 44 46 46 45 45 48 48 47 47 67 67 47 47 50 50 49 49 51 51 50 50 53 53 52 52 68 68 52 52 55 55 54 54 56 56 55 55 58 58 57 57 60 60 59 59 68 68 59 59 62 62 61 61 63 63 62 62 65 65 44 44 64 64 49 49 66 66 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 47 47 47 47 49 49 49 49 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 55 55 55 55 57 57 57 57 59 59 59 59 61 61 61 61 61 61 61 61 62 62 62 62 64 64 64 64 66 66 66 66 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 66 66 66 66 47 47 47 47 49 49 49 49 50 50 50 50 67 67 67 67 52 52 52 52 54 54 54 54 55 55 55 55 68 68 68 68 57 57 57 57 59 59 59 59 61 61 61 61 62 62 62 62 68 68 68 68 64 64 64 64 66 66 66 66 67 67 67 67 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 26 29 41 26 29 41 26 29 41 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 66 45 66 45 66 46 47 46 47 64 67 64 67 48 49 48 49 50 67 50 67 51 52 51 52 66 68 66 68 53 54 53 54 55 68 55 68 56 57 56 57 61 67 61 67 58 59 58 59 60 61 60 61 62 68 62 68 63 64 63 64 54 67 54 67 65 66 65 66 44 67 44 67 49 68 49 68 54 61 54 61 104.2624 -23.554 -132.4476 -165.6965 66.4871 -42.4065 -75.3269 156.8568 47.9631 20.6683 -107.148 143.9584 -108.9841 5.5948 130.935 121.3837 -124.0374 1.3028 12.295 126.8739 -107.7859 110.9607 -68.0584 22.0467 -156.9725 -158.2243 22.7565 -78.3788 102.602 145.1186 -99.239 24.8519 54.9984 170.6408 -65.2683 -35.3285 80.314 -155.5952 -132.0776 -16.4352 107.6557 93.5184 -69.6072 -177.3265 19.5479 -79.2537 117.6207 -2.2601 -165.3857 -173.8139 66.1965 -53.8887 52.4322 -67.5574 172.3574 -55.1053 -175.0949 64.8199 169.6104 49.6401 -70.3581 -59.3539 -179.3241 60.6776 50.4197 -69.5505 170.4512 3.3908 -176.632 -177.6183 2.359 177.0603 -4.0382 -2.0546 176.8469 43.0534 -77.5665 163.6526 -71.0804 168.2998 49.5189 163.8852 43.2654 -75.5155 152.3955 -89.4692 31.5407 -95.3071 22.8282 143.8381 28.7801 146.9154 -92.0748 56.5444 -59.3148 178.6986 -59.6133 -175.4724 62.541 177.3822 61.523 -60.4636 21.7336 -161.789 -173.7655 2.7119 161.4129 -18.5378 -1.2647 178.7846 178.8207 -1.1637 -1.202 178.8135 179.5688 -0.3803 -0.4156 179.6353 -179.2826 0.6536 0.7683 -179.2955 0.5847 -178.2411 -179.4791 1.6951 -27.9895 92.6086 -148.5899 150.9049 -88.497 30.3045 -36.502 147.0207 -157.3539 26.1689 84.5 -91.9773 178.1706 -1.846 -5.5908 174.3926 179.4775 -0.5029 -0.5391 179.4805 -178.0984 1.8934 1.9212 -178.0871 -1.0338 178.9169 178.958 -1.0913 -84.5598 100.9242 37.5795 -136.9365 153.4459 -21.0701 4.4988 -175.5696 179.1514 -0.9169 -3.5935 175.2045 -178.0993 0.6988 179.8479 -0.1489 -0.2204 179.7828 -179.8451 1.3958 0.1581 -178.6011 2.29 -177.7568 -178.9508 1.0024 -1.5842 177.6515 179.615 -1.1492 -179.6381 0.3223 0.3151 -179.7245 178.289 -1.4565 -1.7507 178.5038 -0.8971 179.0538 178.8469 -1.2022 -179.5575 1.2628 0.6898 -178.4899 -179.2795 0.7836 0.6714 -179.2654 -179.7588 0.168 0.3044 -179.7689 179.2613 -0.6688 -0.8118 179.258 0.7536 -179.2253 -179.3156 0.7055 0.2341 179.4114 -179.6988 -0.5216 179.5849 -0.4383 -0.3939 179.5828 178.8013 -0.0158 -1.2219 179.9609 0.5429 -178.6834 179.4171 0.1908 0.0245 -179.1476 179.2593 0.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00319 0.00429 0.00444 0.00529 0.00817 0.01061 0.01143 0.01252 0.01303 0.01467 0.01611 0.01658 0.01736 0.01756 0.01762 0.01797 0.01820 0.01833 0.01895 0.01952 0.02051 0.02074 0.02079 0.02145 0.02152 0.02180 0.02195 0.02224 0.02229 0.02239 0.02242 0.02255 0.02263 0.02275 0.02276 0.02292 0.02298 0.02303 0.02321 0.02326 0.02339 0.02343 0.02357 0.02360 0.02396 0.02402 0.02514 0.02776 0.03107 0.03576 0.03918 0.04154 0.04243 0.04648 0.05361 0.05551 0.05861 0.06006 0.06117 0.06189 0.06323 0.06445 0.07010 0.07632 0.08397 0.08633 0.09183 0.09282 0.09487 0.09816 0.10268 0.10423 0.11083 0.11235 0.11430 0.11700 0.13652 0.13977 0.14017 0.15395 0.15585 0.15885 0.15893 0.15947 0.15994 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16020 0.16023 0.16126 0.16246 0.16362 0.16833 0.17766 0.18379 0.21151 0.21312 0.21801 0.22026 0.22116 0.22194 0.22389 0.22554 0.22631 0.22701 0.22993 0.23528 0.24148 0.24405 0.24571 0.24668 0.24958 0.25041 0.25461 0.25808 0.26319 0.26592 0.29141 0.30350 0.31096 0.31178 0.31819 0.32692 0.33142 0.35342 0.36840 0.38804 0.38945 0.39261 0.39335 0.39800 0.40539 0.40848 0.41378 0.42714 0.43317 0.43577 0.43977 0.44349 0.45094 0.45400 0.45558 0.46332 0.46798 0.47526 0.47716 0.48039 0.48387 0.48760 0.48842 0.49034 0.49449 0.49470 0.49502 0.49518 0.49657 0.49926 0.50262 0.51276 0.51375 0.51408 0.51443 0.51619 0.53060 0.53269 0.53507 0.55226 0.57361 0.57527 0.57576 0.57604 0.57623 0.57653 0.57655 0.57669 0.57679 0.57681 0.57697 0.57716 0.57734 0.57762 0.57779 0.57798 0.58012 0.80235 -3.75265081e-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 D234 D235 D236 4.63897 4.63810 4.26172 3.88611 4.13192 3.91238 2.87315 3.42052 3.43276 2.54840 2.56543 2.80731 2.80721 2.83999 2.55895 2.54202 2.07513 2.06936 2.07323 2.07491 2.07128 2.07110 2.06573 2.63025 2.06188 2.63784 2.06334 2.63912 2.06272 2.63276 2.84179 2.07784 2.08355 2.07458 2.08068 2.84019 2.63098 2.06188 2.63992 2.06377 2.63340 2.06162 2.63317 2.06151 2.07318 2.06546 2.84848 2.65071 2.68239 2.06436 2.62957 2.06503 2.65426 2.71669 2.70171 2.06526 2.57583 2.06527 2.71676 2.65699 2.70324 2.06516 2.63667 2.06452 2.63631 2.06517 2.65666 2.71389 2.70036 2.06547 2.57730 2.05956 2.72627 2.70867 2.70184 1.61498 1.58840 1.65624 1.44924 1.56661 1.58462 1.57229 1.66842 1.72399 1.37019 1.61757 1.42890 2.04554 2.00809 1.96435 1.85969 1.83115 1.71939 2.19799 2.00378 2.07977 1.79912 1.85371 1.94107 1.92208 1.95280 1.98375 1.99165 2.18712 2.07851 1.86921 1.86048 1.89119 1.95622 1.97585 1.90589 1.86087 1.90084 1.86945 1.98442 1.93538 1.90861 2.02228 2.13124 2.12950 2.08246 2.08018 2.12052 2.11037 2.06798 2.10464 2.11348 2.08723 2.08246 2.11872 2.01281 2.15145 1.91180 1.86329 1.95100 1.89656 1.93189 1.90733 1.94548 1.88121 1.97615 1.85305 1.94078 1.85972 2.02675 2.12500 2.12911 2.08320 2.08167 2.11829 2.10354 2.06856 2.11109 2.12092 2.08127 2.08090 2.13007 2.02042 2.13245 1.83765 1.85567 2.00401 1.84192 1.94524 1.96711 2.08550 2.12089 2.07672 2.07265 2.12793 2.08253 2.09690 2.10547 2.08081 2.13088 2.07404 2.07825 2.06327 2.11714 2.10277 2.10285 2.11459 2.06573 2.13142 2.07240 2.07936 2.07699 2.10889 2.09731 2.09017 2.10234 2.09068 2.09872 2.10670 2.07776 2.13573 2.08235 2.06508 2.06808 2.12281 2.09224 2.07627 2.12231 2.08458 2.14162 2.08415 2.05741 2.09722 2.08544 2.10052 2.08673 2.09852 2.09794 3.19960 3.06422 3.24464 3.25660 2.99281 3.14347 1.94882 -0.25780 -2.20875 -2.71945 1.35711 -0.59384 -1.13517 2.94138 0.99043 0.49832 -1.70831 2.62392 -1.71874 0.28179 2.47327 2.32839 -1.95426 0.23722 0.36717 2.36770 -1.72400 1.99320 -1.21081 0.42525 -2.77876 -2.72048 0.35870 -1.30429 1.77489 2.58641 -1.67543 0.49116 0.97114 2.99249 -1.12411 -0.61345 1.40789 -2.70870 -2.26157 -0.24023 1.92637 1.62006 -1.27527 -3.09325 0.29460 -1.41630 1.97155 -0.05523 -2.95056 -3.08319 1.10315 -0.94616 0.90125 -1.19560 3.03828 -0.99109 -3.08794 1.14594 -3.08160 1.05364 -1.00874 -0.83846 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3.88615 4.13203 3.91233 2.87315 3.42057 3.43278 2.54841 2.56541 2.80727 2.80716 2.83996 2.55895 2.54202 2.07512 2.06936 2.07323 2.07491 2.07127 2.07110 2.06574 2.63025 2.06188 2.63786 2.06335 2.63911 2.06272 2.63277 2.84182 2.07784 2.08356 2.07460 2.08069 2.84019 2.63099 2.06188 2.63992 2.06377 2.63342 2.06162 2.63317 2.06149 2.07319 2.06549 2.84850 2.65072 2.68239 2.06436 2.62957 2.06504 2.65426 2.71669 2.70170 2.06526 2.57584 2.06527 2.71676 2.65699 2.70324 2.06517 2.63668 2.06452 2.63631 2.06517 2.65666 2.71389 2.70036 2.06548 2.57730 2.05956 2.72627 2.70866 2.70184 1.61497 1.58836 1.65627 1.44928 1.56673 1.58445 1.57225 1.66845 1.72392 1.37016 1.61770 1.42889 2.04544 2.00814 1.96439 1.85966 1.83120 1.71939 2.19796 2.00381 2.07979 1.79917 1.85365 1.94104 1.92209 1.95282 1.98378 1.99166 2.18712 2.07850 1.86917 1.86050 1.89118 1.95624 1.97587 1.90587 1.86086 1.90082 1.86942 1.98447 1.93536 1.90863 2.02227 2.13123 2.12952 2.08247 2.08018 2.12051 2.11037 2.06799 2.10464 2.11348 2.08723 2.08247 2.11872 2.01284 2.15142 1.91184 1.86332 1.95100 1.89655 1.93186 1.90729 1.94549 1.88116 1.97616 1.85307 1.94081 1.85971 2.02671 2.12501 2.12914 2.08319 2.08167 2.11831 2.10354 2.06856 2.11108 2.12092 2.08127 2.08091 2.13009 2.02044 2.13242 1.83763 1.85566 2.00396 1.84191 1.94530 1.96714 2.08550 2.12090 2.07671 2.07264 2.12793 2.08254 2.09690 2.10547 2.08081 2.13088 2.07404 2.07825 2.06327 2.11714 2.10278 2.10286 2.11460 2.06573 2.13142 2.07240 2.07936 2.07699 2.10888 2.09731 2.09017 2.10234 2.09068 2.09872 2.10670 2.07776 2.13572 2.08235 2.06509 2.06808 2.12280 2.09225 2.07630 2.12230 2.08455 2.14160 2.08416 2.05742 2.09722 2.08545 2.10051 2.08673 2.09851 2.09794 3.19942 3.06424 3.24464 3.25661 2.99276 3.14355 1.94926 -0.25728 -2.20828 -2.71903 1.35762 -0.59338 -1.13491 2.94173 0.99074 0.49872 -1.70783 2.62436 -1.71847 0.28206 2.47348 2.32880 -1.95386 0.23756 0.36749 2.36801 -1.72375 1.99301 -1.21071 0.42497 -2.77875 -2.72067 0.35880 -1.30452 1.77495 2.58627 -1.67558 0.49098 0.97101 2.99235 -1.12428 -0.61342 1.40792 -2.70871 -2.26168 -0.24034 1.92622 1.62011 -1.27520 -3.09322 0.29466 -1.41622 1.97166 -0.05520 -2.95051 -3.08344 1.10288 -0.94641 0.90112 -1.19575 3.03814 -0.99128 -3.08814 1.14575 -3.08170 1.05350 -1.00888 -0.83861 -2.98661 1.23420 1.07695 -1.07104 -3.13342 0.00421 3.12689 -3.07280 0.04988 -3.12443 -0.00398 -0.04044 3.08001 0.77856 -1.27196 2.92638 -1.19325 3.03942 0.95456 2.86573 0.81521 -1.26964 2.68803 -1.56825 0.48417 -1.65864 0.36826 2.42068 0.54828 2.57518 -1.65558 1.08124 -0.86786 -3.05568 -0.92043 -2.86952 1.22584 -3.11109 1.22300 -0.96482 0.35597 -2.85745 -3.01529 0.05447 2.85241 -0.31212 -0.03170 3.08695 3.13126 -0.01836 -0.03041 3.10316 3.13994 -0.02243 -0.00986 3.11096 -3.10468 0.03118 0.01621 -3.13112 -0.00002 -3.11876 3.13594 0.01720 -0.55962 1.46997 -2.71872 2.56039 -1.69321 0.40129 -0.58689 2.62671 -2.79324 0.42037 1.47802 -1.59156 3.10040 -0.03484 -0.11724 3.03070 3.13568 -0.00778 0.00056 3.14030 -3.12629 0.02939 0.01343 -3.11407 -0.01021 -3.12739 -3.13804 0.02797 -1.48487 1.64300 0.60251 -2.55280 2.66989 -0.48543 -0.06094 3.09450 3.09402 -0.03372 0.05562 -3.08365 -3.09963 0.04429 3.13860 0.00086 0.01094 -3.12680 -3.12697 0.02047 0.01845 -3.11730 0.00202 -3.13953 3.13775 -0.00379 -0.00890 3.13564 3.13836 -0.00029 -3.14050 0.00313 0.00114 -3.13842 -3.14144 0.00160 0.00215 -3.13799 0.00179 -3.13798 -3.14126 0.00215 3.13683 -0.00564 -0.00335 3.13736 3.13930 0.00033 -0.00046 -3.13942 3.13640 -0.00162 -0.00256 -3.14058 3.13364 0.00037 -0.00443 -3.13769 -0.01487 3.13851 3.11847 -0.01133 0.00211 -3.13860 -3.13149 0.01098 3.12618 -0.00667 -0.00347 -3.13631 -3.11488 0.02442 0.03550 -3.10838 -0.02354 3.11509 3.12027 -0.02429 0.00496 -3.13752 -3.13369 0.00702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001596 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.876331e-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 47 47 49 49 50 50 52 52 54 54 55 55 57 57 59 59 61 61 62 62 64 64 66 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 66 46 47 48 49 50 67 51 52 53 54 55 68 56 57 58 59 60 61 62 68 63 64 65 66 67 68 2.4548 2.4544 2.2552 2.0564 2.1865 2.0703 1.5204 1.8101 1.8165 1.3486 1.3576 1.4856 1.4855 1.5029 1.3541 1.3452 1.0981 1.0951 1.0971 1.098 1.0961 1.096 1.0931 1.3919 1.0911 1.3959 1.0919 1.3966 1.0915 1.3932 1.5038 1.0995 1.1026 1.0978 1.1011 1.503 1.3923 1.0911 1.397 1.0921 1.3935 1.091 1.3934 1.0909 1.0971 1.093 1.5073 1.4027 1.4195 1.0924 1.3915 1.0928 1.4046 1.4376 1.4297 1.0929 1.3631 1.0929 1.4376 1.406 1.4305 1.0928 1.3953 1.0925 1.3951 1.0928 1.4058 1.4361 1.429 1.093 1.3638 1.0899 1.4427 1.4334 1.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 47 47 50 49 49 51 50 50 53 52 52 55 54 54 56 55 55 58 57 57 60 59 59 62 61 61 63 62 62 65 44 44 64 49 49 66 54 54 61 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 47 47 47 49 49 49 50 50 50 52 52 52 54 54 54 55 55 55 57 57 57 59 59 59 61 61 61 62 62 62 64 64 64 66 66 66 67 67 67 68 68 68 3 4 7 8 4 6 7 6 8 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 66 66 46 47 47 48 49 49 50 67 67 51 52 52 53 54 54 55 68 68 56 57 57 58 59 59 60 61 61 62 68 68 63 64 64 65 66 66 64 67 67 66 68 68 61 67 67 92.5316 91.0083 94.8958 83.0351 89.7604 90.7919 90.0856 95.5932 98.7773 78.5064 92.6797 81.8698 117.2006 115.055 112.5491 106.5525 104.917 98.514 125.9355 114.8083 119.1623 103.0822 106.2098 111.2154 110.1273 111.8871 113.6607 114.1131 125.3127 119.09 107.0976 106.5975 108.3572 112.0834 113.2076 109.1993 106.62 108.9103 107.1113 113.6989 110.889 109.3552 115.8684 122.1109 122.0114 119.316 119.1854 121.497 120.9154 118.4867 120.587 121.0936 119.5895 119.3161 121.3936 115.3257 123.2688 109.5383 106.7585 111.7842 108.6648 110.6889 109.2817 111.4676 107.7853 113.2253 106.172 111.1985 106.5542 116.1241 121.7538 121.9891 119.3588 119.2709 121.3693 120.5239 118.5196 120.9564 121.52 119.2482 119.2269 122.0443 115.7617 122.1804 105.2897 106.3221 114.8215 105.5343 111.4542 112.707 119.4904 121.518 118.987 118.7539 121.9214 119.32 120.1436 120.6343 119.2217 122.0904 118.8337 119.0751 118.2165 121.3035 120.48 120.4847 121.1574 118.3579 122.1213 118.74 119.1387 119.0027 120.8303 120.1669 119.7577 120.4551 119.787 120.248 120.7049 119.0468 122.3681 119.3098 118.3204 118.4921 121.6278 119.8767 118.9614 121.5992 119.4376 122.706 119.4132 117.8807 120.1621 119.4869 120.3508 119.5608 120.2361 120.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 7 6 8 3 2 2 3 2 -1 -1 -1 -2 -2 183.3235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.5667 185.9041 186.5892 171.4755 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 D234 D235 2 2 2 3 3 3 6 6 6 8 8 8 5 5 5 9 9 9 13 13 13 3 3 4 4 7 7 8 8 2 2 2 3 3 3 6 6 6 8 8 8 2 2 4 4 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 66 66 41 41 45 45 44 44 46 46 45 45 48 48 47 47 67 67 47 47 50 50 49 49 51 51 50 50 53 53 52 52 68 68 52 52 55 55 54 54 56 56 55 55 58 58 57 57 60 60 59 59 68 68 59 59 62 62 61 61 63 63 62 62 65 65 44 44 64 64 49 49 66 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 47 47 47 47 49 49 49 49 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 55 55 55 55 57 57 57 57 59 59 59 59 61 61 61 61 61 61 61 61 62 62 62 62 64 64 64 64 66 66 66 66 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 66 66 66 66 47 47 47 47 49 49 49 49 50 50 50 50 67 67 67 67 52 52 52 52 54 54 54 54 55 55 55 55 68 68 68 68 57 57 57 57 59 59 59 59 61 61 61 61 62 62 62 62 68 68 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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|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 44 45 47 49 50 52 54 55 57 59 61 62 64 66 67 68 10 11 12 14 15 16 18 20 22 24 27 28 30 31 34 36 38 40 42 43 46 48 51 53 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3.29246 3.29701 3.31408 3.33360 3.35221 3.37585 3.37871 3.40666 3.41680 3.42802 3.44789 3.61378 3.68946 3.73618 3.81273 3.82537 3.82818 45.34857 1-A. -3.0280 -2.2429 9.0268 9.7817 -235.7423 -239.0573 -266.7173 -7.8768 7.5163 -3.7745 11.4300 8.1150 -19.5450 -7.8768 7.5163 -3.7745 78.0214 25.4353 31.3287 11.0434 -48.0420 -5.2980 110.4157 -8.6984 68.4900 -65.2311 -21614.3543 -5287.2156 -3183.2118 -278.6095 -390.3877 75.3850 36.9844 14.9329 -112.9907 -4672.9369 -4475.7083 -1398.4059 -142.7074 108.0578 -33.7672 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;47;49;50;52;54;55;57;59;61;62;64;66;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;46;48;51;53;56;58;60;63;65/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2402,.0498,-.4121;1.4807,1.6258,-2.1343;2.6631,-1.7177,-2.0617;4.3678,.7611,-.6428;4.974,1.5288,.5212;2.631,-1.255,1.1285;.2535,-.779,-.0286;1.5541,1.5181,.8762;4.6918,1.7398,-2.1306;5.7669,1.9631,-2.1423;4.0838,2.6467,-2.047;4.3606,1.1626,-3.0028;5.5273,-.601,-.9591;6.5312,-.1576,-.9921;5.2377,-1.1054,-1.8882;5.4371,-1.3023,-.1217;3.6652,-1.1751,1.9903;4.3447,-.3315,1.8429;3.8442,-2.0957,3.0187;4.7029,-1.9932,3.684;2.9145,-3.1242,3.181;3.0282,-3.8627,3.9773;1.8189,-3.1744,2.3164;1.0485,-3.9397,2.4266;1.7011,-2.2291,1.2998;.5429,-2.1884,.3415;.8336,-2.7059,-.5841;-.3396,-2.6869,.7755;-.2837,-.0426,1.1444;-1.3815,-.0332,1.1445;.0185,-.5885,2.0515;.2717,1.3478,1.2764;-.4577,2.3812,1.858;-1.5006,2.2124,2.1307;.1595,3.6158,2.0734;-.395,4.4422,2.5231;1.4948,3.7656,1.704;2.0288,4.7036,1.8629;2.1587,2.6982,1.1028;3.2069,2.7585,.8065;-.6187,-.688,-1.249;-.1159,-1.2977,-2.01;-.5439,.3431,-1.6038;-2.0448,-1.1302,-1.0421;-2.3687,-2.4906,-1.1518;-1.5864,-3.1953,-1.4429;-3.6569,-2.9614,-.9168;-3.8777,-4.0273,-1.0134;-4.6878,-2.0773,-.5586;-6.0253,-2.5317,-.2916;-6.2331,-3.6017,-.3715;-7.0143,-1.6592,.0527;-8.0263,-2.0194,.2537;-6.7581,-.2485,.1583;-7.7627,.6694,.512;-8.7709,.2994,.7148;-7.4851,2.0337,.6024;-8.2796,2.7318,.8766;-6.201,2.5128,.3422;-5.9884,3.5827,.4094;-5.1646,1.632,-.0133;-3.8325,2.0872,-.298;-3.6261,3.1593,-.2483;-2.8374,1.2188,-.6382;-1.8458,1.613,-.8596;-3.0702,-.2026,-.7214;-4.3967,-.6808,-.464;-5.4374,.2325,-.1075; 0.1556914 0.0495398 0.0454225 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= 759 759 759 759 759 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= 758 758 758 758 758 MxSgAt= 68 MxSgA2= 68. 1 -1.19131117e+00 -8.82431566e-01 3.55141400e+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 1 6 1 6 6 1 6 1 6 6 1 6 1 6 1 6 6 1 6 1 6 6 6 0.006092476 0.005352122 0.000702015 -0.000665625 0.000286430 -0.004606101 0.000183112 0.002452270 0.003104379 -0.011846758 0.012277427 0.002732588 0.015958818 -0.025109114 -0.006787300 0.000355160 -0.005543018 0.004409297 0.002206954 0.003654545 0.002528610 0.005705728 0.004041390 -0.005230056 0.077974985 0.004711927 0.033596900 -0.040507160 -0.091792371 0.044698519 0.011212554 -0.004680855 -0.107844243 -0.053397714 0.092475802 0.027207164 0.019496623 0.007031394 -0.082220452 -0.062959329 -0.089283838 0.011253600 -0.050608214 0.094322249 0.022701011 0.092129137 -0.008400742 0.056476152 0.042266043 0.129668053 0.028362103 -0.052440570 -0.131550180 -0.041003335 -0.036802952 0.106149530 -0.074134071 0.038729915 -0.117815636 0.077590660 -0.082936346 -0.009654021 -0.103483463 0.091010503 0.020166565 0.114221814 -0.046306745 -0.128766063 -0.027927200 0.049503820 0.135847713 0.027769078 -0.003831449 -0.004936226 -0.003290935 0.012794254 -0.101238347 -0.032066836 -0.083517738 0.037907815 0.032900543 0.072039906 0.068389261 -0.005584127 -0.105465413 -0.043059719 -0.017125863 0.031939949 0.072986101 -0.054683350 0.065360225 -0.018078381 0.070525209 -0.006886929 -0.011108050 0.010044607 -0.082085076 -0.096352061 0.050995498 0.087560004 0.107156391 -0.052346091 -0.069191257 0.026664574 0.119028915 0.073881672 -0.026027308 -0.125068091 0.014641930 0.119772815 0.056402211 -0.015910348 -0.132727172 -0.062429904 0.084956150 0.097309684 -0.053666361 -0.092410417 -0.098455442 0.061856772 0.102747949 0.028990226 0.023017881 -0.081647386 0.011719752 0.050390330 -0.022424881 -0.047512229 -0.076544792 0.000406637 -0.002056378 -0.000190453 0.061859343 0.021292527 -0.123828797 -0.065024347 -0.025680397 0.128771234 0.013231207 -0.098643595 -0.094554542 -0.011098374 0.106687947 0.102318576 0.001198128 0.005757126 -0.003499851 -0.009233416 -0.112684909 -0.069333148 -0.007064354 0.104513971 0.105469131 -0.039766976 -0.122540076 -0.001172616 0.054723048 0.135551708 -0.028792422 -0.001062218 -0.001907121 0.000768365 -0.047311680 -0.122386038 0.037765176 0.049838016 0.137044271 -0.028734712 -0.053614654 -0.036558721 0.114609708 0.058237776 0.031743536 -0.132681537 -0.010761338 0.094675211 0.104064156 0.008481353 -0.103809826 -0.104514448 -0.000956820 -0.008681910 -0.002679466 -0.000501967 0.108821199 0.089818727 0.007818845 -0.104901647 -0.104780064 0.043687062 0.127777956 -0.007704049 -0.052013755 -0.134244089 0.024188872 0.002689833 0.004084572 -0.004067567 0.000200479 -0.004495807 -0.000798931 -0.000867383 0.003397226 0.003085369 0.137044271 0.065274112 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -2850.75337750980 -2850.75337920512 -0.000001695327 -2850.75337917486 0.000000030268 -2850.75337923279 -0.000000057935 -2850.75337924300 -0.000000010212 -2850.75337924523 -0.000000002230 -2850.75337924568 -0.000000000444 -2850.75337924582 -0.000000000149 -2850.75337924540 0.000000000426 -2850.75337925 9 2.770404517566e+03 -1.769305558067e+04 6.556727157642e+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) PT98933.200S Mon May 5 16:26:33 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 H C H C C H C H C C H C H C H C C H C H C C C 0.338407 -0.710455 -0.678300 0.434489 -0.514859 -0.194097 -0.516674 -0.188269 0.214759 -0.029662 0.036588 0.023435 0.188003 -0.019366 0.039078 -0.019756 0.224368 -0.044944 0.089785 -0.098973 0.181098 -0.095488 0.097507 -0.117009 -0.047419 0.453885 0.026131 -0.050326 0.448680 -0.058889 -0.005306 -0.037864 0.104141 -0.122606 0.180417 -0.099377 0.092265 -0.101549 0.273103 -0.040472 0.410899 0.026614 0.020630 -0.147601 0.101614 -0.132969 0.058775 -0.135184 0.076434 0.096202 -0.133484 0.092359 -0.133131 0.072829 0.058385 -0.133145 0.148801 -0.112090 0.057653 -0.131919 0.064695 0.097337 -0.133166 0.064152 -0.139558 0.100556 0.058319 0.071515 -0.00000 -101.41437 -101.40735 -88.97959 -19.09187 -14.38984 -14.38909 -14.37940 -10.25902 -10.25333 -10.24776 -10.24489 -10.23929 -10.23598 -10.23152 -10.22629 -10.22363 -10.22335 -10.21701 -10.21411 -10.21248 -10.20967 -10.20780 -10.20750 -10.20708 -10.20655 -10.20614 -10.20539 -10.20444 -10.20241 -10.20183 -10.20164 -10.20149 -10.20133 -10.20122 -10.20070 -10.20057 -10.20057 -10.19914 -9.36367 -9.35669 -8.05542 -7.12921 -7.12527 -7.12483 -7.12224 -7.11823 -7.11788 -6.02370 -6.02249 -6.01888 -2.99599 -1.83987 -1.83436 -1.83106 -1.00454 -0.98573 -0.97133 -0.94706 -0.89463 -0.85457 -0.83332 -0.82621 -0.81760 -0.80923 -0.80507 -0.79267 -0.78781 -0.77301 -0.75055 -0.73764 -0.72799 -0.72569 -0.71185 -0.71008 -0.70282 -0.69803 -0.66409 -0.65795 -0.65260 -0.63657 -0.63048 -0.63004 -0.62601 -0.61526 -0.60565 -0.59169 -0.55425 -0.55120 -0.54297 -0.53098 -0.52958 -0.52197 -0.51910 -0.51293 -0.50090 -0.49907 -0.49686 -0.48762 -0.47881 -0.47747 -0.46780 -0.46509 -0.45460 -0.45155 -0.45066 -0.44991 -0.44671 -0.44519 -0.44180 -0.43921 -0.43628 -0.43497 -0.42749 -0.42113 -0.41831 -0.41407 -0.40769 -0.40708 -0.40340 -0.40271 -0.39670 -0.39018 -0.38752 -0.38668 -0.38349 -0.38167 -0.37658 -0.37126 -0.36606 -0.35775 -0.35370 -0.35036 -0.34283 -0.33472 -0.33309 -0.31923 -0.30957 -0.30803 -0.28998 -0.28598 -0.27991 -0.27886 -0.27569 -0.26841 -0.26797 -0.26531 -0.25573 -0.25098 -0.24711 -0.24408 -0.22410 -0.21260 -0.19964 -0.19657 -0.18064 -0.07411 -0.06775 -0.05210 -0.04558 -0.04153 -0.03378 -0.02147 -0.00383 0.00195 0.00405 0.03597 0.04104 0.04492 0.04766 0.05617 0.05743 0.05887 0.06368 0.06723 0.07251 0.07571 0.07759 0.08065 0.08513 0.08977 0.09108 0.09420 0.09918 0.10296 0.10728 0.11110 0.11270 0.11477 0.11797 0.12085 0.12268 0.12455 0.13492 0.13622 0.13792 0.14745 0.14844 0.15179 0.15255 0.15517 0.15748 0.16494 0.16730 0.17087 0.17520 0.18079 0.18635 0.18895 0.19778 0.20279 0.20649 0.21583 0.21723 0.22414 0.22651 0.22780 0.23498 0.23735 0.24114 0.24218 0.24954 0.25493 0.25833 0.26348 0.26544 0.26780 0.27141 0.27347 0.27412 0.27674 0.28229 0.28668 0.29253 0.29296 0.29775 0.30164 0.30611 0.31019 0.31255 0.31956 0.32463 0.32601 0.32903 0.33683 0.33991 0.34213 0.34582 0.34784 0.35203 0.35455 0.36303 0.36750 0.37058 0.37236 0.37430 0.38132 0.38796 0.39346 0.39353 0.40015 0.40106 0.40548 0.41011 0.41355 0.41754 0.42137 0.42923 0.43374 0.43501 0.43604 0.44075 0.44300 0.44570 0.45001 0.45224 0.45422 0.45783 0.46180 0.46503 0.46634 0.47118 0.47293 0.47410 0.48227 0.48574 0.48948 0.49121 0.49339 0.50010 0.50559 0.50793 0.51400 0.51563 0.52357 0.53171 0.53474 0.53717 0.53960 0.54403 0.54666 0.54948 0.55697 0.56018 0.56435 0.56819 0.57498 0.57880 0.58549 0.58854 0.59507 0.59705 0.59757 0.60190 0.60994 0.61296 0.61642 0.62325 0.62867 0.63234 0.63328 0.63618 0.63905 0.64064 0.64243 0.64619 0.64781 0.65114 0.65397 0.65786 0.66324 0.66423 0.66680 0.66942 0.67210 0.67574 0.67808 0.68200 0.68350 0.68848 0.68952 0.69456 0.69771 0.69819 0.70557 0.70687 0.71215 0.71273 0.71638 0.71699 0.71969 0.72307 0.72457 0.72971 0.73114 0.73849 0.74149 0.74732 0.74848 0.74952 0.75158 0.75465 0.75731 0.76214 0.76758 0.76898 0.77046 0.77992 0.78179 0.78894 0.79414 0.79798 0.80442 0.80576 0.81439 0.81968 0.82275 0.82308 0.82907 0.83320 0.83860 0.84083 0.84872 0.85976 0.86207 0.86740 0.87432 0.88041 0.88925 0.89080 0.89488 0.90174 0.91053 0.91736 0.92598 0.94149 0.94756 0.95350 0.96008 0.97218 0.97934 0.98213 0.99284 0.99953 1.00213 1.01142 1.02240 1.02698 1.03612 1.04582 1.05186 1.05710 1.06507 1.07829 1.08430 1.08944 1.09692 1.09861 1.11026 1.11469 1.12085 1.12465 1.13613 1.13794 1.14685 1.15281 1.15518 1.16340 1.16720 1.16777 1.17663 1.17837 1.18064 1.18683 1.19427 1.19628 1.20016 1.20590 1.20851 1.21311 1.21679 1.21985 1.22849 1.23058 1.23181 1.23557 1.24123 1.24437 1.24513 1.24673 1.25072 1.25814 1.25989 1.26343 1.27034 1.27408 1.28096 1.28382 1.28600 1.29135 1.30510 1.31174 1.31972 1.32462 1.32892 1.33095 1.33426 1.34051 1.34490 1.35176 1.35784 1.36290 1.36443 1.37754 1.38485 1.39178 1.39587 1.41193 1.41250 1.41639 1.43893 1.44964 1.45335 1.47488 1.48181 1.50102 1.50316 1.50702 1.51428 1.53738 1.54191 1.55506 1.55956 1.57191 1.57410 1.58430 1.59582 1.60254 1.62039 1.62729 1.63819 1.63942 1.65008 1.65181 1.65412 1.66141 1.67230 1.67698 1.67950 1.68475 1.68726 1.69080 1.69588 1.70067 1.70846 1.71044 1.71554 1.71688 1.72336 1.72678 1.72862 1.73783 1.74024 1.74365 1.74557 1.74882 1.75037 1.75520 1.75580 1.75947 1.76214 1.76546 1.76818 1.76904 1.77426 1.77797 1.78159 1.78282 1.79030 1.79629 1.80034 1.80359 1.80728 1.81236 1.81810 1.82621 1.82813 1.83858 1.84237 1.84420 1.84782 1.85846 1.87140 1.87432 1.88371 1.89180 1.89396 1.90727 1.90750 1.91095 1.91648 1.92186 1.92984 1.93103 1.93825 1.94177 1.94451 1.95052 1.95747 1.96012 1.96204 1.96643 1.97426 1.97549 1.98360 1.98850 1.98956 1.99504 2.00115 2.00170 2.00923 2.01374 2.01844 2.01951 2.02396 2.02818 2.03759 2.04073 2.04320 2.04791 2.05400 2.06100 2.06699 2.07130 2.08250 2.09031 2.09148 2.09636 2.10329 2.10455 2.11312 2.11764 2.12556 2.13116 2.13623 2.14311 2.14820 2.15690 2.16889 2.17169 2.18490 2.18624 2.19388 2.19440 2.19853 2.20892 2.21220 2.21980 2.22765 2.23455 2.24506 2.25354 2.26321 2.26795 2.28460 2.28939 2.29434 2.29683 2.30726 2.31278 2.31831 2.32564 2.33997 2.34518 2.34609 2.36906 2.37271 2.37428 2.37795 2.39203 2.40083 2.40647 2.40977 2.41201 2.41801 2.42580 2.43400 2.43810 2.44157 2.45027 2.45589 2.46650 2.46763 2.48439 2.49549 2.50841 2.51580 2.51720 2.52434 2.55383 2.56830 2.57721 2.58906 2.59261 2.59320 2.60314 2.60949 2.61557 2.62529 2.63933 2.65315 2.65859 2.66558 2.67379 2.68112 2.68409 2.69162 2.69262 2.69592 2.70591 2.71821 2.72453 2.72652 2.73504 2.73776 2.74348 2.75517 2.76043 2.76402 2.77104 2.77418 2.78030 2.78535 2.80093 2.80689 2.81083 2.81584 2.83109 2.84285 2.88104 2.88449 2.89035 2.90293 2.90935 2.91467 2.91727 2.93930 2.94697 2.94901 2.96250 2.96938 2.97456 2.98476 2.99930 3.00746 3.00914 3.02739 3.02921 3.03619 3.05880 3.07459 3.07880 3.09088 3.10660 3.11422 3.14938 3.16135 3.19107 3.22152 3.32085 3.33530 3.34636 3.37187 3.47956 3.57376 3.60179 3.61591 3.64764 45.34324 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 H C H C C H C H C C H C H C H C C H C H C C C 0.338422 -0.704376 -0.705853 0.423560 -0.520967 -0.191841 -0.479059 -0.187717 0.003901 0.038319 0.105153 0.097193 -0.018674 0.043523 0.115015 0.061394 0.095774 0.064345 0.007117 0.003008 0.071369 0.004051 0.005622 -0.011356 -0.035655 0.291879 0.094247 0.008573 0.263772 0.027093 0.050513 0.004844 0.001596 -0.010653 0.073571 0.000480 0.013607 -0.000225 0.135617 0.076281 0.221511 0.081292 0.107658 -0.100584 -0.001104 -0.021351 -0.042479 -0.031174 0.072793 -0.011367 -0.029404 -0.009709 -0.028416 0.063202 -0.039385 -0.028978 0.042786 -0.015542 -0.039776 -0.029217 0.067497 -0.015889 -0.027408 -0.065042 0.006357 0.080577 0.068329 0.071362 -0.00000 -1.10353118e+00 -6.47200052e-01 3.38926210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8049 -1.6450 8.6146 9.2079 -239.2211 -242.2105 -271.2907 -3.3381 4.1458 -4.7637 11.6863 8.6970 -20.3833 -3.3381 4.1458 -4.7637 109.6556 28.0960 38.4793 9.3848 -18.9788 4.4231 105.6889 -14.1975 64.0527 -65.9909 -21339.9463 -5394.4251 -3361.7609 -118.7856 -606.2302 104.1329 44.9579 70.7142 -122.4462 -4619.1718 -4474.4854 -1445.5524 -170.8806 78.6777 -49.5978 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN47 IROCA Ru2b 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;47;49;50;52;54;55;57;59;61;62;64;66;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;46;48;51;53;56;58;60;63;65/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2402,.0498,-.4121;1.4807,1.6258,-2.1343;2.6631,-1.7177,-2.0617;4.3678,.7611,-.6428;4.974,1.5288,.5212;2.631,-1.255,1.1285;.2535,-.779,-.0286;1.5541,1.5181,.8762;4.6918,1.7398,-2.1306;5.7669,1.9631,-2.1423;4.0838,2.6467,-2.047;4.3606,1.1626,-3.0028;5.5273,-.601,-.9591;6.5312,-.1576,-.9921;5.2377,-1.1054,-1.8882;5.4371,-1.3023,-.1217;3.6652,-1.1751,1.9903;4.3447,-.3315,1.8429;3.8442,-2.0957,3.0187;4.7029,-1.9932,3.684;2.9145,-3.1242,3.181;3.0282,-3.8627,3.9773;1.8189,-3.1744,2.3164;1.0485,-3.9397,2.4266;1.7011,-2.2291,1.2998;.5429,-2.1884,.3415;.8336,-2.7059,-.5841;-.3396,-2.6869,.7755;-.2837,-.0426,1.1444;-1.3815,-.0332,1.1445;.0185,-.5885,2.0515;.2717,1.3478,1.2764;-.4577,2.3812,1.858;-1.5006,2.2124,2.1307;.1595,3.6158,2.0734;-.395,4.4422,2.5231;1.4948,3.7656,1.704;2.0288,4.7036,1.8629;2.1587,2.6982,1.1028;3.2069,2.7585,.8065;-.6187,-.688,-1.249;-.1159,-1.2977,-2.01;-.5439,.3431,-1.6038;-2.0448,-1.1302,-1.0421;-2.3687,-2.4906,-1.1518;-1.5864,-3.1953,-1.4429;-3.6569,-2.9614,-.9168;-3.8777,-4.0273,-1.0134;-4.6878,-2.0773,-.5586;-6.0253,-2.5317,-.2916;-6.2331,-3.6017,-.3715;-7.0143,-1.6592,.0527;-8.0263,-2.0194,.2537;-6.7581,-.2485,.1583;-7.7627,.6694,.512;-8.7709,.2994,.7148;-7.4851,2.0337,.6024;-8.2796,2.7318,.8766;-6.201,2.5128,.3422;-5.9884,3.5827,.4094;-5.1646,1.632,-.0133;-3.8325,2.0872,-.298;-3.6261,3.1593,-.2483;-2.8374,1.2188,-.6382;-1.8458,1.613,-.8596;-3.0702,-.2026,-.7214;-4.3967,-.6808,-.464;-5.4374,.2325,-.1075; Ru2b 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 1 12 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 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 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 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 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 1 0 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 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 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 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/complexes/trans_fac-2b/b_svpd_cl/Ru2b_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 47 47 49 49 50 50 52 52 54 54 55 55 57 57 59 59 61 61 62 62 64 64 66 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 66 46 47 48 49 50 67 51 52 53 54 55 68 56 57 58 59 60 61 62 68 63 64 65 66 67 68 2.4548 2.4544 2.2552 2.0564 2.1865 2.0703 1.5204 1.8101 1.8165 1.3486 1.3576 1.4856 1.4855 1.5029 1.3541 1.3452 1.0981 1.0951 1.0971 1.098 1.0961 1.096 1.0931 1.3919 1.0911 1.3959 1.0919 1.3966 1.0915 1.3932 1.5038 1.0995 1.1026 1.0978 1.1011 1.503 1.3923 1.0911 1.397 1.0921 1.3935 1.091 1.3934 1.0909 1.0971 1.093 1.5073 1.4027 1.4195 1.0924 1.3915 1.0928 1.4046 1.4376 1.4297 1.0929 1.3631 1.0929 1.4376 1.406 1.4305 1.0928 1.3953 1.0925 1.3951 1.0928 1.4058 1.4361 1.429 1.093 1.3638 1.0899 1.4427 1.4334 1.4298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 47 47 50 49 49 51 50 50 53 52 52 55 54 54 56 55 55 58 57 57 60 59 59 62 61 61 63 62 62 65 44 44 64 49 49 66 54 54 61 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 47 47 47 49 49 49 50 50 50 52 52 52 54 54 54 55 55 55 57 57 57 59 59 59 61 61 61 62 62 62 64 64 64 66 66 66 67 67 67 68 68 68 3 4 7 8 4 6 7 6 8 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 66 66 46 47 47 48 49 49 50 67 67 51 52 52 53 54 54 55 68 68 56 57 57 58 59 59 60 61 61 62 68 68 63 64 64 65 66 66 64 67 67 66 68 68 61 67 67 92.5316 91.0083 94.8958 83.0351 89.7604 90.7919 90.0856 95.5932 98.7773 78.5064 92.6797 81.8698 117.2006 115.055 112.5491 106.5525 104.917 98.514 125.9355 114.8083 119.1623 103.0822 106.2098 111.2154 110.1273 111.8871 113.6607 114.1131 125.3127 119.09 107.0976 106.5975 108.3572 112.0834 113.2076 109.1993 106.62 108.9103 107.1113 113.6989 110.889 109.3552 115.8684 122.1109 122.0114 119.316 119.1854 121.497 120.9154 118.4867 120.587 121.0936 119.5895 119.3161 121.3936 115.3257 123.2688 109.5383 106.7585 111.7842 108.6648 110.6889 109.2817 111.4676 107.7853 113.2253 106.172 111.1985 106.5542 116.1241 121.7538 121.9891 119.3588 119.2709 121.3693 120.5239 118.5196 120.9564 121.52 119.2482 119.2269 122.0443 115.7617 122.1804 105.2897 106.3221 114.8215 105.5343 111.4542 112.707 119.4904 121.518 118.987 118.7539 121.9214 119.32 120.1436 120.6343 119.2217 122.0904 118.8337 119.0751 118.2165 121.3035 120.48 120.4847 121.1574 118.3579 122.1213 118.74 119.1387 119.0027 120.8303 120.1669 119.7577 120.4551 119.787 120.248 120.7049 119.0468 122.3681 119.3098 118.3204 118.4921 121.6278 119.8767 118.9614 121.5992 119.4376 122.706 119.4132 117.8807 120.1621 119.4869 120.3508 119.5608 120.2361 120.203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 8 7 6 8 7 3 2 2 3 2 2 -1 -1 -1 -2 -2 -2 183.3235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5667 185.9041 186.5892 171.4755 180.1077 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 D234 D235 D236 2 2 2 3 3 3 6 6 6 8 8 8 5 5 5 9 9 9 13 13 13 3 3 4 4 7 7 8 8 2 2 2 3 3 3 6 6 6 8 8 8 2 2 4 4 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 66 66 41 41 45 45 44 44 46 46 45 45 48 48 47 47 67 67 47 47 50 50 49 49 51 51 50 50 53 53 52 52 68 68 52 52 55 55 54 54 56 56 55 55 58 58 57 57 60 60 59 59 68 68 59 59 62 62 61 61 63 63 62 62 65 65 44 44 64 64 49 49 66 66 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 47 47 47 47 49 49 49 49 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 55 55 55 55 57 57 57 57 59 59 59 59 61 61 61 61 61 61 61 61 62 62 62 62 64 64 64 64 66 66 66 66 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 66 66 66 66 47 47 47 47 49 49 49 49 50 50 50 50 67 67 67 67 52 52 52 52 54 54 54 54 55 55 55 55 68 68 68 68 57 57 57 57 59 59 59 59 61 61 61 61 62 62 62 62 68 68 68 68 64 64 64 64 66 66 66 66 67 67 67 67 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 26 29 41 26 29 41 26 29 41 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 66 45 66 45 66 46 47 46 47 64 67 64 67 48 49 48 49 50 67 50 67 51 52 51 52 66 68 66 68 53 54 53 54 55 68 55 68 56 57 56 57 61 67 61 67 58 59 58 59 60 61 60 61 62 68 62 68 63 64 63 64 54 67 54 67 65 66 65 66 44 67 44 67 49 68 49 68 54 61 54 61 111.6594 -14.7711 -126.5523 -155.8128 77.7567 -34.0245 -65.0406 168.5289 56.7477 28.5515 -97.879 150.3398 -98.4768 16.1452 141.7079 133.4071 -111.971 13.5918 21.0376 135.6595 -98.7778 114.2018 -69.3744 24.365 -159.2112 -155.8719 20.5519 -74.7302 101.6936 148.1907 -95.995 28.1417 55.6424 171.4568 -64.4065 -35.1482 80.6661 -155.1972 -129.5782 -13.7639 110.3728 92.8225 -73.0677 -177.2304 16.8794 -81.1483 112.9615 -3.1645 -169.0547 -176.6537 63.2057 -54.2109 51.6377 -68.5029 174.0805 -56.7855 -176.9261 65.6573 -176.5625 60.3689 -57.7967 -48.0402 -171.1088 70.7256 61.7145 -61.354 -179.5196 0.2249 179.1396 -176.0575 2.8572 -178.999 -0.2148 -2.3145 176.4696 44.6168 -72.8678 167.678 -68.3625 174.153 54.6988 164.2029 46.7184 -72.7359 153.9995 -89.8675 27.7305 -95.0481 21.0849 138.6829 31.3962 147.5291 -94.8728 61.9526 -49.7234 -175.0765 -52.7313 -164.4072 70.2396 -178.2447 70.0794 -55.2737 20.3923 -163.7216 -172.7661 3.12 163.4324 -17.8805 -1.816 176.8711 179.4053 -1.0529 -1.7463 177.7955 179.9075 -1.2841 -0.5611 178.2474 -177.8844 1.7868 0.9281 -179.4007 -0.0036 -178.6892 179.6734 0.9879 -32.0783 84.2054 -155.7855 146.6804 -97.036 22.9732 -33.616 150.5084 -160.0279 24.0965 84.6987 -91.1769 177.6423 -1.9954 -6.7131 173.6492 179.6595 -0.4458 0.0293 179.924 -179.1239 1.6837 0.7704 -178.422 -0.5847 -179.1877 -179.7959 1.6012 -85.0723 94.1438 34.5272 -146.2567 152.9762 -27.8077 -3.4906 177.3049 177.2733 -1.9312 3.1803 -176.6835 -177.5997 2.5365 179.83 0.05 0.6299 -179.1501 -179.164 1.1714 1.0541 -178.6105 0.1154 -179.8813 179.7793 -0.2175 -0.5088 179.6598 179.8164 -0.0151 -179.9385 0.1782 0.0648 -179.8185 -179.9905 0.0926 0.1238 -179.7931 0.1023 -179.7941 -179.9811 0.1225 179.7285 -0.3223 -0.1909 179.7583 179.8679 0.019 -0.0273 -179.8762 179.7035 -0.0922 -0.1453 -179.9411 179.544 0.021 -0.2542 -179.7772 -0.8498 179.825 178.6776 -0.6475 0.1204 -179.8287 -179.4219 0.6289 179.1155 -0.3832 -0.2005 -179.6992 -178.4678 1.3979 2.0358 -178.0985 -1.3484 178.4816 178.7813 -1.3887 0.2822 -179.769 -179.5489 0.3999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00175 0.00269 0.00280 0.00447 0.00549 0.00706 0.00973 0.01063 0.01121 0.01243 0.01486 0.01554 0.01583 0.01639 0.01650 0.01714 0.01785 0.01829 0.01840 0.01891 0.02003 0.02009 0.02060 0.02108 0.02146 0.02248 0.02297 0.02319 0.02351 0.02383 0.02442 0.02480 0.02494 0.02518 0.02521 0.02547 0.02562 0.02595 0.02629 0.02676 0.02694 0.02753 0.02806 0.02832 0.02884 0.02901 0.03016 0.03037 0.03120 0.03200 0.03354 0.03728 0.03891 0.03990 0.04050 0.04091 0.04167 0.04271 0.04304 0.04379 0.04487 0.04923 0.05350 0.06122 0.06348 0.07196 0.07305 0.07693 0.07923 0.08154 0.08202 0.08684 0.08953 0.09423 0.10099 0.10552 0.10614 0.10699 0.10969 0.10980 0.11083 0.11246 0.11250 0.11355 0.11464 0.11508 0.11581 0.11679 0.11917 0.11959 0.12014 0.12069 0.12223 0.12255 0.12336 0.12534 0.12707 0.13046 0.13305 0.13640 0.14021 0.14229 0.14388 0.14796 0.15310 0.15831 0.17510 0.17848 0.18277 0.18736 0.19095 0.19358 0.19416 0.19644 0.19674 0.19700 0.19720 0.19804 0.20067 0.20138 0.20163 0.20406 0.20622 0.20854 0.20980 0.22165 0.23145 0.23345 0.24752 0.25355 0.26306 0.26711 0.26986 0.27858 0.28167 0.28623 0.28716 0.29172 0.29741 0.30214 0.30982 0.31163 0.32353 0.33242 0.33544 0.34109 0.34265 0.34558 0.34571 0.34712 0.35142 0.35253 0.35350 0.35457 0.35581 0.35622 0.35656 0.35680 0.35720 0.35781 0.35828 0.35856 0.35901 0.35963 0.35998 0.36035 0.36144 0.36223 0.36334 0.36339 0.36352 0.36457 0.37611 0.38661 0.38987 0.39383 0.39777 0.40242 0.41383 0.43494 0.43716 0.44406 0.44904 0.45661 0.46155 0.46666 0.47253 0.47792 0.48856 0.48923 0.49257 0.50214 0.51076 0.52726 0.53554 0.54088 0.54174 Angle between quadratic step and forces= 76.46 degrees. 1 2 0.00057585 0.00000014 0.00000007 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 D234 D235 D236 4.63897 4.63810 4.26172 3.88611 4.13192 3.91238 2.87315 3.42052 3.43276 2.54840 2.56543 2.80731 2.80721 2.83999 2.55895 2.54202 2.07513 2.06936 2.07323 2.07491 2.07128 2.07110 2.06573 2.63025 2.06188 2.63784 2.06334 2.63912 2.06272 2.63276 2.84179 2.07784 2.08355 2.07458 2.08068 2.84019 2.63098 2.06188 2.63992 2.06377 2.63340 2.06162 2.63317 2.06151 2.07318 2.06546 2.84848 2.65071 2.68239 2.06436 2.62957 2.06503 2.65426 2.71669 2.70171 2.06526 2.57583 2.06527 2.71676 2.65699 2.70324 2.06516 2.63667 2.06452 2.63631 2.06517 2.65666 2.71389 2.70036 2.06547 2.57730 2.05956 2.72627 2.70867 2.70184 1.61498 1.58840 1.65624 1.44924 1.56661 1.58462 1.57229 1.66842 1.72399 1.37019 1.61757 1.42890 2.04554 2.00809 1.96435 1.85969 1.83115 1.71939 2.19799 2.00378 2.07977 1.79912 1.85371 1.94107 1.92208 1.95280 1.98375 1.99165 2.18712 2.07851 1.86921 1.86048 1.89119 1.95622 1.97585 1.90589 1.86087 1.90084 1.86945 1.98442 1.93538 1.90861 2.02228 2.13124 2.12950 2.08246 2.08018 2.12052 2.11037 2.06798 2.10464 2.11348 2.08723 2.08246 2.11872 2.01281 2.15145 1.91180 1.86329 1.95100 1.89656 1.93189 1.90733 1.94548 1.88121 1.97615 1.85305 1.94078 1.85972 2.02675 2.12500 2.12911 2.08320 2.08167 2.11829 2.10354 2.06856 2.11109 2.12092 2.08127 2.08090 2.13007 2.02042 2.13245 1.83765 1.85567 2.00401 1.84192 1.94524 1.96711 2.08550 2.12089 2.07672 2.07265 2.12793 2.08253 2.09690 2.10547 2.08081 2.13088 2.07404 2.07825 2.06327 2.11714 2.10277 2.10285 2.11459 2.06573 2.13142 2.07240 2.07936 2.07699 2.10889 2.09731 2.09017 2.10234 2.09068 2.09872 2.10670 2.07776 2.13573 2.08235 2.06508 2.06808 2.12281 2.09224 2.07627 2.12231 2.08458 2.14162 2.08415 2.05741 2.09722 2.08544 2.10052 2.08673 2.09852 2.09794 3.19960 3.06422 3.24464 3.25660 2.99281 3.14347 1.94882 -0.25780 -2.20875 -2.71945 1.35711 -0.59384 -1.13517 2.94138 0.99043 0.49832 -1.70831 2.62392 -1.71874 0.28179 2.47327 2.32839 -1.95426 0.23722 0.36717 2.36770 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-0.00001 0.00000 -0.00000 0.00000 -0.00030 -0.00001 -0.00001 0.00000 -0.00008 0.00013 0.00079 0.00090 0.00080 0.00076 0.00086 0.00076 0.00051 0.00062 0.00052 0.00077 0.00087 0.00077 0.00056 0.00056 0.00046 0.00075 0.00075 0.00065 0.00058 0.00057 0.00047 -0.00036 0.00012 -0.00054 -0.00007 -0.00038 0.00009 -0.00044 0.00003 -0.00021 -0.00021 -0.00026 -0.00016 -0.00016 -0.00022 0.00009 0.00009 0.00004 -0.00018 -0.00018 -0.00024 -0.00003 0.00017 -0.00005 0.00014 0.00002 0.00021 -0.00006 0.00013 -0.00049 -0.00057 -0.00054 -0.00031 -0.00040 -0.00036 -0.00040 -0.00048 -0.00044 -0.00016 -0.00027 -0.00020 -0.00031 -0.00041 -0.00034 -0.00032 -0.00043 -0.00036 0.00047 0.00048 -0.00002 -0.00001 -0.00044 -0.00030 -0.00000 0.00014 -0.00026 -0.00029 -0.00026 -0.00019 -0.00021 -0.00019 -0.00027 -0.00030 -0.00027 0.00049 0.00052 0.00039 0.00054 0.00057 0.00045 0.00062 0.00065 0.00052 -0.00013 -0.00012 -0.00012 -0.00022 -0.00021 -0.00021 -0.00029 -0.00028 -0.00027 0.00028 0.00026 0.00011 0.00009 -0.00028 -0.00030 -0.00008 -0.00010 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00000 0.00002 -0.00014 0.00004 -0.00011 0.00038 0.00046 0.00037 0.00053 0.00061 0.00051 -0.00049 -0.00046 -0.00058 -0.00056 -0.00062 -0.00060 -0.00006 -0.00004 -0.00010 -0.00007 0.00000 -0.00003 0.00003 0.00000 0.00006 0.00004 0.00003 0.00001 0.00002 0.00004 -0.00000 0.00002 -0.00004 -0.00007 -0.00008 -0.00011 -0.00000 -0.00003 -0.00003 -0.00007 -0.00000 -0.00004 0.00014 0.00008 0.00011 0.00005 -0.00003 -0.00001 -0.00007 -0.00005 0.00005 0.00005 0.00007 0.00006 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00004 -0.00005 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00004 0.00002 -0.00004 0.00001 -0.00002 -0.00000 -0.00007 -0.00005 0.00005 0.00006 0.00004 0.00005 4.63899 4.63810 4.26181 3.88615 4.13202 3.91233 2.87311 3.42056 3.43274 2.54843 2.56539 2.80724 2.80712 2.83999 2.55897 2.54202 2.07512 2.06936 2.07323 2.07491 2.07127 2.07112 2.06574 2.63024 2.06188 2.63787 2.06335 2.63911 2.06272 2.63277 2.84183 2.07784 2.08357 2.07462 2.08069 2.84021 2.63097 2.06187 2.63993 2.06377 2.63342 2.06162 2.63317 2.06147 2.07319 2.06550 2.84851 2.65073 2.68239 2.06436 2.62957 2.06504 2.65426 2.71669 2.70170 2.06526 2.57585 2.06527 2.71676 2.65699 2.70324 2.06517 2.63668 2.06452 2.63632 2.06517 2.65666 2.71389 2.70036 2.06548 2.57730 2.05955 2.72628 2.70866 2.70184 1.61494 1.58835 1.65628 1.44927 1.56682 1.58435 1.57222 1.66845 1.72386 1.37016 1.61783 1.42889 2.04535 2.00822 1.96439 1.85966 1.83124 1.71939 2.19798 2.00382 2.07977 1.79921 1.85360 1.94101 1.92208 1.95283 1.98380 1.99163 2.18713 2.07848 1.86914 1.86056 1.89116 1.95629 1.97585 1.90583 1.86091 1.90083 1.86937 1.98449 1.93536 1.90859 2.02228 2.13123 2.12952 2.08247 2.08019 2.12050 2.11037 2.06798 2.10465 2.11348 2.08723 2.08246 2.11873 2.01285 2.15139 1.91186 1.86334 1.95100 1.89653 1.93186 1.90728 1.94552 1.88114 1.97614 1.85309 1.94083 1.85967 2.02664 2.12503 2.12919 2.08318 2.08167 2.11832 2.10355 2.06855 2.11108 2.12091 2.08127 2.08092 2.13010 2.02045 2.13240 1.83762 1.85566 2.00395 1.84193 1.94530 1.96714 2.08548 2.12093 2.07670 2.07264 2.12793 2.08254 2.09690 2.10547 2.08081 2.13088 2.07404 2.07825 2.06328 2.11714 2.10277 2.10285 2.11460 2.06573 2.13142 2.07240 2.07937 2.07700 2.10888 2.09731 2.09017 2.10234 2.09067 2.09871 2.10670 2.07777 2.13572 2.08235 2.06509 2.06808 2.12279 2.09226 2.07630 2.12231 2.08454 2.14160 2.08416 2.05741 2.09722 2.08545 2.10051 2.08673 2.09851 2.09794 3.19929 3.06421 3.24463 3.25660 2.99273 3.14361 1.94962 -0.25691 -2.20796 -2.71869 1.35797 -0.59307 -1.13466 2.94200 0.99095 0.49909 -1.70744 2.62470 -1.71818 0.28234 2.47373 2.32915 -1.95352 0.23787 0.36775 2.36827 -1.72352 1.99284 -1.21070 0.42471 -2.77883 -2.72085 0.35879 -1.30473 1.77492 2.58621 -1.67564 0.49090 0.97098 2.99232 -1.12432 -0.61336 1.40798 -2.70866 -2.26175 -0.24041 1.92613 1.62003 -1.27511 -3.09330 0.29474 -1.41629 1.97176 -0.05529 -2.95043 -3.08368 1.10257 -0.94670 0.90094 -1.19600 3.03792 -0.99149 -3.08842 1.14549 -3.08176 1.05337 -1.00894 -0.83877 -2.98682 1.23405 1.07680 -1.07126 -3.13357 0.00439 3.12706 -3.07281 0.04985 -3.12456 -0.00405 -0.04040 3.08011 0.77845 -1.27207 2.92627 -1.19334 3.03933 0.95449 2.86561 0.81509 -1.26975 2.68829 -1.56797 0.48438 -1.65836 0.36857 2.42092 0.54858 2.57551 -1.65532 1.08114 -0.86796 -3.05578 -0.92056 -2.86966 1.22570 -3.11124 1.22284 -0.96498 0.35620 -2.85722 -3.01522 0.05455 2.85216 -0.31237 -0.03177 3.08688 3.13126 -0.01837 -0.03043 3.10314 3.13997 -0.02240 -0.00983 3.11098 -3.10471 0.03117 0.01617 -3.13114 -0.00004 -3.11885 3.13593 0.01713 -0.55949 1.47012 -2.71860 2.56058 -1.69299 0.40147 -0.58720 2.62640 -2.79360 0.42001 1.47765 -1.59193 3.10038 -0.03487 -0.11726 3.03068 3.13565 -0.00781 0.00054 3.14027 -3.12624 0.02942 0.01347 -3.11405 -0.01019 -3.12737 -3.13803 0.02797 -1.48483 1.64305 0.60253 -2.55277 2.66993 -0.48537 -0.06095 3.09448 3.09400 -0.03375 0.05564 -3.08362 -3.09959 0.04433 3.13860 0.00087 0.01092 -3.12681 -3.12695 0.02049 0.01847 -3.11728 0.00203 -3.13952 3.13777 -0.00378 -0.00891 3.13561 3.13835 -0.00032 -3.14049 0.00314 0.00115 -3.13841 -3.14147 0.00158 0.00211 -3.13802 0.00179 -3.13798 -3.14127 0.00215 3.13683 -0.00563 -0.00335 3.13737 3.13930 0.00033 -0.00045 -3.13941 3.13640 -0.00162 -0.00256 -3.14059 3.13364 0.00037 -0.00443 -3.13769 -0.01487 3.13851 3.11847 -0.01133 0.00211 -3.13861 -3.13150 0.01097 3.12619 -0.00666 -0.00346 -3.13631 -3.11489 0.02441 0.03549 -3.10839 -0.02355 3.11509 3.12025 -0.02429 0.00498 -3.13750 -3.13368 0.00703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003385 0.000576 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.500329e-08 Grimme-D3(BJ) -0.2181515555 C31H29Cl2N3ORuS C1 1 C1 1 C1 1 0.1556914 0.0495398 0.0454225 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= 758 758 758 758 758 MxSgAt= 68 MxSgA2= 68. 1 Closed 1 1 1 -2850.75337924583 -2850.75337925 1 2.770404517439e+03 -1.769305561753e+04 6.556727194626e+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= 880000000 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= 9.21D+02 1.55D+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= 2.16D+02 2.60D+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. 206 vectors produced by pass 2 Test12= 9.04D-14 1.00D-09 XBig12= 2.22D+00 2.22D-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: 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: 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: 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: 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: 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: 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: 15 ShMem 1 Linda. 204 vectors produced by pass 3 Test12= 9.04D-14 1.00D-09 XBig12= 1.12D-02 8.94D-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: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 13 ShMem 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= 3.11D-05 4.96D-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. 203 vectors produced by pass 5 Test12= 9.04D-14 1.00D-09 XBig12= 4.44D-08 1.19D-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: 15 ShMem 1 Linda. 103 vectors produced by pass 6 Test12= 9.04D-14 1.00D-09 XBig12= 4.87D-11 4.33D-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: 12 ShMem 1 Linda. 42 vectors produced by pass 7 Test12= 9.04D-14 1.00D-09 XBig12= 5.23D-14 1.74D-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. 26 vectors produced by pass 8 Test12= 9.04D-14 1.00D-09 XBig12= 1.29D-15 2.15D-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: 15 ShMem 1 Linda. 20 vectors produced by pass 9 Test12= 9.04D-14 1.00D-09 XBig12= 1.52D-15 1.74D-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: 15 ShMem 1 Linda. 12 vectors produced by pass 10 Test12= 9.04D-14 1.00D-09 XBig12= 1.68D-15 1.79D-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. 6 vectors produced by pass 11 Test12= 9.04D-14 1.00D-09 XBig12= 1.12D-15 1.74D-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. 6 vectors produced by pass 12 Test12= 9.04D-14 1.00D-09 XBig12= 1.16D-15 1.53D-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. 4 vectors produced by pass 13 Test12= 9.04D-14 1.00D-09 XBig12= 1.07D-15 2.09D-09. Estimated number of processors is: 12 CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 1.42D-13 Solved reduced A of dimension 1450 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 483.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 619.594 -35.344 500.255 -39.829 4.005 331.004 945.872 -69.189 939.407 -87.733 34.418 579.283 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT235451.900S Mon May 5 23:20:55 2025 -101.41437 -101.40735 -88.97959 -19.09187 -14.38984 -14.38909 -14.37940 -10.25902 -10.25333 -10.24775 -10.24489 -10.23929 -10.23598 -10.23152 -10.22629 -10.22363 -10.22335 -10.21701 -10.21411 -10.21248 -10.20967 -10.20780 -10.20750 -10.20708 -10.20655 -10.20614 -10.20538 -10.20444 -10.20241 -10.20183 -10.20164 -10.20149 -10.20133 -10.20122 -10.20070 -10.20057 -10.20057 -10.19914 -9.36367 -9.35669 -8.05542 -7.12921 -7.12527 -7.12483 -7.12224 -7.11823 -7.11788 -6.02370 -6.02249 -6.01888 -2.99599 -1.83987 -1.83436 -1.83106 -1.00454 -0.98573 -0.97133 -0.94706 -0.89463 -0.85457 -0.83332 -0.82621 -0.81760 -0.80923 -0.80507 -0.79267 -0.78781 -0.77301 -0.75055 -0.73764 -0.72799 -0.72569 -0.71185 -0.71008 -0.70282 -0.69803 -0.66409 -0.65795 -0.65260 -0.63657 -0.63048 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0.63618 0.63905 0.64064 0.64243 0.64619 0.64781 0.65114 0.65397 0.65786 0.66324 0.66423 0.66680 0.66942 0.67210 0.67574 0.67808 0.68200 0.68350 0.68848 0.68952 0.69456 0.69771 0.69819 0.70557 0.70687 0.71215 0.71273 0.71638 0.71699 0.71969 0.72307 0.72457 0.72971 0.73114 0.73849 0.74149 0.74732 0.74848 0.74952 0.75158 0.75465 0.75731 0.76214 0.76758 0.76898 0.77046 0.77992 0.78179 0.78894 0.79414 0.79798 0.80442 0.80576 0.81439 0.81968 0.82275 0.82308 0.82907 0.83320 0.83860 0.84083 0.84872 0.85976 0.86207 0.86740 0.87432 0.88041 0.88925 0.89080 0.89488 0.90174 0.91053 0.91736 0.92598 0.94149 0.94756 0.95350 0.96008 0.97218 0.97934 0.98213 0.99284 0.99953 1.00213 1.01142 1.02240 1.02698 1.03612 1.04582 1.05186 1.05710 1.06507 1.07829 1.08430 1.08944 1.09692 1.09861 1.11026 1.11469 1.12085 1.12465 1.13613 1.13794 1.14685 1.15281 1.15518 1.16340 1.16720 1.16777 1.17663 1.17837 1.18064 1.18683 1.19427 1.19628 1.20016 1.20590 1.20851 1.21311 1.21679 1.21985 1.22849 1.23058 1.23181 1.23557 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1.96643 1.97426 1.97549 1.98360 1.98850 1.98956 1.99504 2.00115 2.00170 2.00923 2.01374 2.01844 2.01951 2.02396 2.02818 2.03759 2.04073 2.04320 2.04791 2.05400 2.06100 2.06699 2.07130 2.08250 2.09031 2.09148 2.09636 2.10329 2.10455 2.11312 2.11764 2.12556 2.13116 2.13623 2.14311 2.14820 2.15690 2.16889 2.17169 2.18490 2.18624 2.19388 2.19440 2.19853 2.20892 2.21220 2.21980 2.22765 2.23455 2.24506 2.25354 2.26321 2.26795 2.28460 2.28939 2.29434 2.29683 2.30726 2.31278 2.31831 2.32564 2.33997 2.34518 2.34609 2.36906 2.37271 2.37428 2.37795 2.39203 2.40083 2.40647 2.40977 2.41201 2.41801 2.42580 2.43400 2.43810 2.44157 2.45027 2.45589 2.46650 2.46763 2.48439 2.49549 2.50841 2.51580 2.51720 2.52434 2.55383 2.56830 2.57721 2.58906 2.59261 2.59320 2.60314 2.60949 2.61557 2.62529 2.63933 2.65315 2.65859 2.66558 2.67379 2.68112 2.68409 2.69162 2.69262 2.69592 2.70591 2.71821 2.72453 2.72652 2.73504 2.73776 2.74348 2.75517 2.76043 2.76402 2.77104 2.77418 2.78030 2.78535 2.80093 2.80689 2.81083 2.81584 2.83109 2.84285 2.88104 2.88449 2.89035 2.90293 2.90935 2.91467 2.91727 2.93930 2.94697 2.94901 2.96250 2.96938 2.97456 2.98476 2.99930 3.00746 3.00914 3.02739 3.02921 3.03619 3.05880 3.07459 3.07880 3.09088 3.10660 3.11422 3.14938 3.16135 3.19107 3.22152 3.32085 3.33530 3.34636 3.37187 3.47956 3.57376 3.60179 3.61591 3.64764 45.34324 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 H C H C C H C H C C H C H C H C C H C H C C C 0.338421 -0.704377 -0.705853 0.423559 -0.520967 -0.191841 -0.479058 -0.187716 0.003901 0.038320 0.105153 0.097193 -0.018674 0.043523 0.115015 0.061394 0.095774 0.064345 0.007118 0.003007 0.071370 0.004051 0.005622 -0.011356 -0.035654 0.291880 0.094247 0.008573 0.263772 0.027093 0.050513 0.004844 0.001596 -0.010653 0.073570 0.000481 0.013607 -0.000225 0.135617 0.076281 0.221511 0.081292 0.107658 -0.100582 -0.001104 -0.021351 -0.042479 -0.031174 0.072792 -0.011367 -0.029404 -0.009710 -0.028416 0.063202 -0.039386 -0.028978 0.042785 -0.015542 -0.039776 -0.029217 0.067497 -0.015890 -0.027408 -0.065041 0.006357 0.080577 0.068329 0.071362 -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 47 49 50 52 54 55 57 59 61 62 64 66 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 0.338421 -0.704377 -0.705853 0.423559 -0.520967 -0.191841 -0.479058 -0.187716 0.244566 0.201257 0.160118 0.010125 0.075421 -0.005734 -0.035654 0.394699 0.341378 0.004844 -0.009058 0.074050 0.013382 0.211897 0.410461 -0.100582 -0.022455 -0.073653 0.072792 -0.040771 -0.038126 0.063202 -0.068363 0.027244 -0.068992 0.067497 -0.043299 -0.058684 0.080577 0.068329 0.071362 -0.00001 -1.10352059e+00 -6.47210790e-01 3.38926074e+00 6.19593580e+02 -3.53441454e+01 5.00255144e+02 -3.98285001e+01 4.00519815e+00 3.31003548e+02 -1.4359 -0.0017 0.0004 0.0017 1.2700 3.8149 13.9437 23.0752 34.7324 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 13.9404 23.0737 34.7308 37.6726 46.1613 62.9813 69.5615 93.5998 98.3542 104.7189 122.5791 128.3170 128.6549 130.8740 143.9727 145.2084 166.2397 185.1460 196.9647 211.7155 214.3705 223.3839 227.1405 230.9943 240.7873 243.7215 251.1508 263.8805 267.4879 273.3597 290.3223 295.4590 305.8994 313.7851 328.5506 348.4458 362.3460 370.4330 375.8437 407.3632 415.0050 419.9740 430.6250 437.2217 455.8844 466.1828 468.0436 495.1861 497.4308 503.6858 518.0074 529.9445 533.0251 534.6129 540.9086 562.9992 580.3140 605.8826 634.2822 657.5285 662.9282 668.4188 671.6692 686.8190 701.2744 706.6310 718.7999 737.8913 740.7677 764.5295 770.0661 777.5011 781.8478 782.2531 792.2093 830.3079 834.0077 851.0801 860.4181 868.4410 883.0305 893.5755 903.8141 911.6109 916.3648 921.6229 936.7077 937.9990 939.4114 954.0858 970.2147 972.2593 993.4990 998.1545 999.5652 1001.6508 1006.4391 1010.3951 1018.3126 1025.3988 1026.3181 1029.5321 1037.5747 1041.8813 1049.0717 1067.7573 1074.5011 1085.5868 1092.1852 1100.6820 1102.8159 1124.9481 1127.4623 1129.8456 1131.7005 1160.2956 1166.9137 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