Gaussian 16 GINC-C4-87 WTGUO wamser cis sm 631g ES64L-G16RevA.03 7-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 129 129 C1[X(C15H18O10Rh2)] C1[X(C15H18O10Rh2)] RB3LYP GenECP FTS # opt=(recalc=10,modredundant,ts,noeigen) freq rb3lyp/genecp em=gd3 545.9654999999999 0 1 AuxInfo=1/0/N:35,36,34,37,33,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s33;s34;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=H_13_cis_boat_TS_ketoneout.log nprocshared=8 mem=20GB # opt=(recalc=10,modredundant,ts,noeigen) freq rb3lyp/genecp em=gd3 1/5=1,10=4,11=1,18=120,26=3,38=1,71=10/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3,71=10/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,82=7,116=1,124=31,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,11=1,18=20,26=3,71=10/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 wamser cis sm 631g Add virtual bond connecting atoms H44 and C2 Dist= 2.85D+00. The following ModRedundant input section has been read: B 1 2 B 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 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 44 4 9 5 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 44 45 34 41 43 35 42 36 40 37 39 38 2.0869 2.0796 2.4849 2.0831 2.0805 2.0791 1.4953 1.4413 1.5082 1.3511 1.2149 1.4378 1.0932 1.0903 1.0934 1.3529 1.0904 1.0863 1.0847 1.2734 1.2588 1.1008 2.0852 2.0849 2.0769 2.0761 1.2563 1.274 1.1011 1.2592 1.2712 1.1006 1.2607 1.2711 1.1007 1.526 1.4626 1.216 1.0905 1.4989 1.0921 1.1052 1.3484 1.087 1.4514 1.0865 1.3611 1.0875 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 32 34 34 41 33 33 35 34 34 36 35 35 37 32 32 36 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 44 10 44 44 4 9 9 5 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 41 43 41 43 43 35 42 42 36 40 40 37 39 39 36 38 38 32 94.9036 95.3677 90.5432 90.8233 87.2486 90.2272 89.2262 87.3495 86.7454 87.023 89.404 90.5526 111.2077 122.893 98.3381 116.943 100.2709 101.4038 109.5531 126.2881 124.0826 115.0717 109.589 105.4934 110.778 110.6565 109.4403 110.8282 122.4506 117.8644 119.5323 121.1654 120.8733 117.9599 118.2802 128.8825 114.7902 116.3266 118.3388 87.2324 87.0691 87.6987 87.4685 90.3071 89.4159 89.8522 89.9411 118.6858 128.7997 116.4582 114.7414 118.0901 118.0034 128.9439 116.2201 114.836 118.6026 118.1974 129.0041 116.1326 114.8633 118.3059 115.5963 105.8398 113.3903 105.1077 115.3956 99.1576 114.1649 109.6877 107.7547 111.1365 107.8298 105.8569 121.6873 117.5968 120.6252 120.2179 121.0171 118.7628 121.6978 118.5511 119.7411 120.7869 118.7841 120.1779 163.3698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 15 21 17 19 2 15 21 17 19 1 1 1 18 18 1 1 1 18 18 18 29 25 27 23 18 29 25 27 23 15 2 2 1 1 15 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.1522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.7269 185.9109 174.7009 174.7678 177.2575 180.1696 180.0392 180.4312 180.0243 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 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 44 44 44 44 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 44 44 1 1 3 3 44 44 1 3 10 2 9 3 3 3 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 44 44 44 45 45 45 33 33 44 44 45 45 33 37 45 32 32 41 41 43 43 33 33 42 42 34 34 40 40 35 35 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 44 44 44 4 4 5 5 5 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 3 10 44 3 10 44 3 10 44 3 10 44 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 32 32 5 5 6 7 8 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 34 41 43 34 41 43 34 41 43 36 38 36 38 36 38 2 2 2 35 42 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 38 -59.549 154.376 44.9385 -150.2399 63.6851 -45.7524 29.7209 -116.3541 134.2084 120.2814 -25.7936 -135.2311 -60.1504 -150.5105 29.3749 119.5341 155.6265 65.2665 -114.8481 -24.689 44.9689 -45.3912 134.4942 -135.3467 176.243 -1.0145 -88.3499 85.7641 -0.6533 0.3009 -90.1487 89.827 179.8698 90.6561 0.2064 -179.8179 -89.7751 -89.0797 -179.5293 0.4464 90.4892 -179.8034 89.747 -90.2773 -0.2345 -177.6924 87.3608 0.1258 -86.9215 0.5071 -1.3612 -0.1486 177.5365 -87.5665 -0.2786 86.7079 -176.919 0.3443 87.721 -86.3678 86.7832 -96.3041 -124.9318 51.9809 -16.4193 160.4934 -48.356 136.1612 167.3524 -8.1304 59.5003 -115.9825 -168.0556 -54.5945 65.8236 166.3034 -10.692 -59.6646 -178.8214 61.1907 -177.2383 3.2108 -1.8282 178.6209 1.7227 -178.5871 -1.3524 178.9613 0.3135 87.3642 -87.4107 -0.6205 -87.8335 86.8522 -0.7728 86.4808 -88.2415 0.2063 -86.8664 87.9054 0.9917 -179.3152 -0.7318 179.5708 0.8455 -179.2482 -0.2972 179.7954 0.0162 179.9137 -0.3055 179.7959 -28.2077 -153.6796 91.5311 87.6614 -37.8105 -152.5997 -164.7028 69.8252 -44.964 21.822 -163.9244 -94.4613 79.7923 157.4406 -28.3058 177.9731 -59.2239 60.3452 19.3432 -164.1017 144.0476 -39.3973 -100.3534 76.2017 -2.1734 177.281 -178.6254 0.829 -6.374 172.472 174.1594 -6.9946 -4.3061 -178.4799 176.8614 2.6876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01122 0.00085 0.00122 0.00291 0.00323 0.00454 0.00537 0.00635 0.00727 0.00785 0.00841 0.00857 0.00916 0.01008 0.01160 0.01207 0.01306 0.01587 0.01693 0.01832 0.01919 0.01985 0.02348 0.02410 0.02598 0.02755 0.02857 0.03179 0.03254 0.03529 0.03612 0.04108 0.04166 0.04468 0.04706 0.04996 0.05189 0.05481 0.05765 0.05786 0.05852 0.05990 0.06283 0.06500 0.06598 0.06936 0.07296 0.07384 0.07665 0.07960 0.08110 0.08694 0.08837 0.08865 0.09152 0.09237 0.09339 0.09895 0.10430 0.10769 0.10795 0.11003 0.11355 0.11523 0.11793 0.11907 0.12197 0.12580 0.12685 0.12994 0.13200 0.14145 0.14288 0.14327 0.14429 0.14679 0.14888 0.16587 0.18449 0.18852 0.19041 0.19154 0.20098 0.20531 0.20687 0.20826 0.21859 0.22295 0.23242 0.24356 0.24741 0.27015 0.28807 0.31702 0.32397 0.32848 0.32951 0.33120 0.33231 0.34190 0.34332 0.34508 0.34702 0.34893 0.35217 0.35315 0.35734 0.36067 0.36147 0.36244 0.36297 0.36494 0.37068 0.37640 0.38727 0.46902 0.51161 0.51740 0.52019 0.52050 0.54117 0.55697 0.56383 0.58609 0.59440 0.62754 0.63123 0.64090 0.85707 1.726014797e-08 -1.23529452e-08 Linear search 1 2 0.00014976 0.00000011 0.00000005 0.00000000 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 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 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 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-0.01934 1.49568 -3.09268 0.00345 1.52790 -1.51309 1.25912 -1.81439 -2.53117 0.67850 -0.57990 2.62978 -0.86931 2.33252 2.99292 -0.08843 1.02611 -2.05524 -2.97498 -0.96801 1.12050 -2.95436 0.11788 -1.04923 3.13969 1.05766 -3.09893 0.05783 -0.01929 3.13746 0.02131 -3.12379 -0.01320 3.13194 -0.00032 1.51912 -1.52700 -0.01296 -1.53702 1.51552 -0.01954 1.50511 -1.54793 -0.00446 -1.52430 1.52196 0.02129 -3.12654 -0.01621 3.13154 0.01043 -3.13076 0.01000 -3.13199 0.00941 -3.13521 -0.00892 3.13567 -0.47800 -2.67065 1.61068 1.53714 -0.65551 -2.65737 -2.88439 1.20615 -0.79571 0.37405 -2.87450 -1.64001 1.39462 2.76416 -0.48439 -3.11332 -0.96865 1.12180 0.32386 -2.87444 2.50478 -0.69353 -1.76157 1.32332 -0.03675 3.09792 -3.11985 0.01481 -0.10302 3.01886 3.04535 -0.11596 -0.07925 -3.11260 3.08227 0.04892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000881 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.453598e-09 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 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 44 4 9 5 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 44 45 34 41 43 35 42 36 40 37 39 38 2.1041 2.0896 2.4865 2.0833 2.0762 2.0758 1.4951 1.4444 1.4427 1.3472 1.2163 1.437 1.0939 1.0903 1.0932 1.3515 1.0899 1.0863 1.0847 1.2731 1.2581 1.1013 2.0843 2.0884 2.0762 2.0749 1.2564 1.2741 1.1013 1.26 1.2711 1.1004 1.2607 1.2707 1.1006 1.5236 1.4559 1.252 1.0901 1.498 1.0924 1.1055 1.3487 1.0866 1.4499 1.0863 1.3627 1.0873 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 32 34 34 41 33 33 35 34 34 36 35 35 37 32 32 36 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 44 10 44 44 4 9 9 5 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 41 43 41 43 43 35 42 42 36 40 40 37 39 39 36 38 38 32 96.0468 95.2607 90.5043 89.9985 87.1008 90.1241 88.9639 87.324 86.9367 86.8494 89.5529 90.7534 111.5947 121.6483 98.4213 114.2378 104.4829 103.0037 113.5583 122.3443 123.9734 114.913 110.9101 105.4993 109.7234 110.7686 109.1903 110.7094 122.9554 116.9961 119.9586 121.0708 121.0378 117.8859 118.1351 128.9423 114.8596 116.1979 118.473 87.3396 87.0735 87.4556 87.5671 90.2717 89.5669 89.7819 89.8934 118.5709 128.8511 116.4015 114.7466 118.1718 118.1832 128.8995 116.2735 114.827 118.508 118.0553 128.9503 116.1774 114.8721 118.5761 116.0737 104.9501 113.565 105.0573 115.7721 98.6797 114.1749 109.8671 107.5542 111.1395 107.8825 105.7949 121.6684 117.5386 120.712 120.2086 121.0108 118.7795 121.7847 118.559 119.6468 120.6067 118.9523 120.1557 163.5475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 15 21 17 19 2 15 21 17 1 1 1 18 18 1 1 1 18 18 29 25 27 23 18 29 25 27 15 2 2 1 1 15 2 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.0454 185.765 174.9067 174.5291 177.3823 180.2351 180.3043 180.3143 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 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 44 44 44 44 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 44 44 1 1 3 3 44 44 1 3 10 2 9 3 3 3 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 44 44 44 45 45 45 33 33 44 44 45 45 33 37 45 32 32 41 41 43 43 33 33 42 42 34 34 40 40 35 35 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 44 44 44 4 4 5 5 5 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 10 44 3 10 44 3 10 44 3 10 44 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 32 32 5 5 6 7 8 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 34 41 43 34 41 43 34 41 43 36 38 36 38 36 38 2 2 2 35 42 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 -65.8745 154.4301 43.4247 -156.5587 63.7459 -47.2595 23.137 -116.5584 132.4362 113.8904 -25.805 -136.8104 -66.5712 -156.8801 23.0746 113.2212 155.7747 65.4658 -114.5794 -24.4329 43.5811 -46.7278 133.2269 -136.6265 176.5146 -0.8677 -88.182 86.1171 -0.651 0.3777 -90.0308 90.062 -179.9366 90.6377 0.2293 -179.6779 -89.6766 -88.7387 -179.1472 0.9456 90.947 -179.6631 89.9284 -89.9787 0.0226 -176.6346 87.2813 0.1895 -86.6773 -0.2642 -1.8126 -0.8926 175.7033 -88.2578 -1.1061 85.6981 -177.195 0.1996 87.5442 -86.6906 72.1346 -103.9652 -145.0143 38.886 -33.2274 150.6729 -49.7879 133.6669 171.481 -5.0643 58.8089 -117.7364 -170.5045 -55.5119 64.1452 -169.2774 6.7491 -60.1331 179.8755 60.5832 -177.5529 3.313 -1.106 179.7599 1.2195 -178.9815 -0.7562 179.4471 -0.0173 87.0404 -87.4902 -0.7392 -88.0614 86.8358 -1.118 86.2382 -88.6874 -0.2535 -87.3336 87.2044 1.2178 -179.1401 -0.9303 179.4227 0.5965 -179.3805 0.572 -179.4507 0.5379 -179.6355 -0.5123 179.6593 -27.391 -153.0197 92.2805 88.0772 -37.5516 -152.2514 -165.2521 69.1192 -45.5806 21.4308 -164.6945 -93.977 79.8977 158.3596 -27.7657 -178.3331 -55.4495 64.3216 18.5619 -164.6886 143.5184 -39.7321 -100.9248 75.8248 -2.1086 177.496 -178.7561 0.8484 -5.9044 172.967 174.4822 -6.6463 -4.5375 -178.3386 176.603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 19 8 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 545.9654999999999 AuxInfo=1/0/N:35,36,34,37,33,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCCC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s33;s34;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.086882 0.000000 2.974675 1.495300 0.000000 3.525782 2.326722 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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 Rh C C O C H H H O C C H H H O C O Rh O C O H O C O H O C O H H C C C C C C H H H H H H H H 0.470437 -0.297652 0.646456 -0.441466 -0.218407 0.164703 0.162214 0.187743 -0.419673 -0.050449 -0.293339 0.158365 0.216416 0.166955 -0.459588 0.434912 -0.448556 0.499440 -0.446429 0.434543 -0.471822 0.136517 -0.453769 0.440808 -0.445726 0.148842 -0.454734 0.439891 -0.446907 0.144562 0.141828 -0.280255 -0.334353 -0.072252 -0.120309 -0.107216 -0.088707 0.144903 0.145282 0.137387 0.217133 0.142517 0.170739 0.198914 0.200104 -0.00000 -8.4364 -1.7076 -0.8752 8.6519 -174.2304 -173.3043 -170.9836 6.8537 3.2519 -9.9151 -1.3910 -0.4648 1.8558 6.8537 3.2519 -9.9151 48.1755 -19.5376 -2.4391 31.0715 25.5495 24.0348 37.1170 -5.4727 -32.2996 20.3662 -6185.6301 -3206.4887 -1857.8914 -133.0665 -114.7950 -10.5415 -130.0940 16.1131 -46.4767 -1488.9064 -1321.5153 -890.6400 -67.3304 42.4793 -25.5841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 545.9654999999999 AuxInfo=1/0/N:11,5,10,35,36,34,37,33,32,2,3,9,4,44;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:;4*(2,3);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1,14.2;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCCC3C3C3C3HHHHHHH2H/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s33;s34;s33;s2s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.104150 0.000000 2.996431 1.495143 0.000000 3.428600 2.379205 1.347223 0.000000 4.574137 3.686473 2.347553 1.437003 0.000000 5.332426 4.090999 2.651289 2.093737 1.093924 0.000000 5.090696 4.395307 3.230406 2.022674 1.090338 1.797607 0.000000 4.495384 3.960352 2.636288 2.078554 1.093202 1.782680 1.796371 0.000000 3.792358 2.379209 1.216284 2.263998 2.652093 2.607529 3.711887 2.678879 0.000000 3.114969 1.444381 2.468764 3.581014 4.784480 4.931134 5.583142 5.080348 2.860898 0.000000 3.557218 2.456931 3.742403 4.727342 6.024715 6.219671 6.740453 6.343415 4.207144 1.351480 0.000000 4.590156 3.444737 4.588690 5.641413 6.877030 6.949554 7.636240 7.205339 4.869945 2.126477 1.086295 0.000000 3.244198 2.711928 4.170079 4.966356 6.349195 6.699985 6.949550 6.662723 4.840506 2.124780 1.084678 1.859773 0.000000 3.976736 2.168675 2.584852 3.810113 4.788321 4.705479 5.691148 5.072747 2.533829 1.089857 2.117868 2.456466 3.088270 0.000000 2.089649 3.117761 3.486012 3.052132 4.043564 5.015871 4.099746 4.144258 4.546675 4.465353 5.001867 6.088145 4.589226 5.285483 0.000000 2.914881 4.336605 4.670813 4.162263 4.934953 5.980034 4.835670 4.891525 5.656377 5.651989 6.094731 7.174057 5.568189 6.493505 1.273132 0.000000 3.169495 4.998324 5.456193 5.153070 5.896156 6.941134 5.892802 5.679696 6.327891 6.204081 6.529575 7.573744 5.931639 7.073341 2.284100 1.258085 0.000000 2.486487 4.587736 5.309900 5.526979 6.405328 7.318965 6.742784 6.059235 5.961586 5.468118 5.639380 6.567616 5.083982 6.316172 3.166015 2.902962 2.084270 0.000000 3.164461 4.982904 6.104877 6.330336 7.481310 8.346300 7.749606 7.401308 6.946758 5.606803 5.315525 6.160586 4.443477 6.627845 3.725864 3.550111 2.957514 2.088402 0.000000 2.910314 4.316478 5.595847 5.870385 7.155537 7.934216 7.448109 7.239692 6.509029 4.799079 4.356073 5.189264 3.392738 5.868383 3.555027 3.741923 3.562512 2.906844 1.256416 0.000000 2.083310 3.093778 4.429992 4.779045 6.125928 6.826095 6.491704 6.295033 5.367445 3.588853 3.265535 4.204154 2.383085 4.668528 2.953926 3.565472 3.743989 3.168454 2.282621 1.274122 0.000000 3.929133 5.074118 6.425056 6.685698 8.020933 8.761892 8.273114 8.192894 7.366837 5.384007 4.713308 5.415843 3.653603 6.462734 4.435250 4.595865 4.452037 3.935679 2.005512 1.101329 2.002776 0.000000 3.167787 4.910777 5.079058 5.267204 5.721610 6.612718 6.129752 5.059757 5.418514 5.908428 6.476692 7.393540 6.232174 6.488947 3.728908 3.528806 2.930764 2.076202 4.159856 4.841441 4.747835 5.919840 0.000000 2.906126 4.202343 4.088995 4.323348 4.651069 5.475478 5.174570 3.921951 4.295636 5.235859 6.024412 6.935992 5.968924 5.670829 3.530941 3.686387 3.510787 2.892983 4.836878 5.248951 4.841825 6.350204 1.260021 0.000000 2.076201 2.969000 2.842195 3.212906 3.751973 4.524458 4.398901 3.205715 3.148002 4.049812 4.943134 5.876311 4.981199 4.479108 2.918962 3.505641 3.692695 3.153011 4.737465 4.838008 4.154233 5.911338 2.283624 1.271126 0.000000 3.923105 4.934183 4.531479 4.717785 4.721940 5.468435 5.255754 3.808378 4.505986 5.933478 6.841395 7.708067 6.898217 6.207446 4.402124 4.525633 4.388798 3.921005 5.915024 6.349270 5.913580 7.450496 2.006499 1.100398 2.000311 0.000000 3.170143 4.905685 5.774271 6.424033 7.340446 8.072732 7.925876 6.929546 6.132635 5.294380 5.273110 5.962214 4.861832 6.015027 4.749963 4.839327 4.155042 2.074896 2.938302 3.529831 3.724878 4.407986 2.932537 3.542364 3.737683 4.426344 0.000000 2.906350 4.190995 5.121049 5.983801 6.955556 7.555317 7.664879 6.611637 5.366936 4.318151 4.282979 4.882668 4.045480 4.956483 4.845104 5.248001 4.833665 2.890518 3.529577 3.701089 3.535616 4.541943 3.524169 3.715451 3.554790 4.563058 1.260694 0.000000 2.075781 2.955688 3.952793 4.892763 5.945082 6.481687 6.692613 5.725957 4.255171 3.068543 3.186976 3.901557 3.083006 3.741477 4.159626 4.839397 4.737059 3.150260 3.710641 3.524424 2.929430 4.396382 3.714059 3.543030 2.955133 4.420469 2.284323 1.270692 0.000000 3.923500 4.920495 5.833000 6.823194 7.763074 8.268775 8.545062 7.397003 5.914878 4.770363 4.617844 4.996269 4.499754 5.267495 5.917572 6.348478 5.911381 3.918546 4.412886 4.545653 4.410133 5.250899 4.403683 4.560055 4.431242 5.274395 2.006172 1.100552 2.000561 0.000000 3.934857 5.100296 5.272152 4.510978 5.116205 6.174780 4.778055 5.160258 6.287985 6.456479 6.933827 8.015815 6.410244 7.265088 2.003178 1.101337 2.004772 3.930738 4.438220 4.596733 4.448749 5.321604 4.405659 4.523846 4.374658 5.224999 5.916666 6.349252 5.913781 7.449700 0.000000 3.824385 2.667092 3.277860 3.110634 4.423206 4.788396 4.600846 5.184408 4.377046 3.237687 3.555115 4.395207 3.419270 3.917910 3.512289 4.643399 5.642557 5.982531 5.691453 4.728328 3.606825 5.080430 6.756457 6.234286 5.103325 7.013232 6.809139 6.311190 5.182729 7.111631 4.970699 0.000000 3.924683 3.564967 4.377975 4.063249 5.358407 5.928589 5.350655 6.019790 5.558453 4.252196 4.264088 5.144516 3.732387 5.125337 3.226313 4.067786 5.003559 5.588071 4.928694 3.965425 3.135323 4.151887 6.710609 6.453553 5.503525 7.346431 6.666783 6.403866 5.463553 7.286405 4.293341 1.523595 0.000000 4.427583 4.228979 5.355180 5.317334 6.687913 7.214171 6.782377 7.289988 6.461896 4.533621 4.079468 4.794540 3.316461 5.485000 4.209395 4.921756 5.602404 5.861184 4.705776 3.557689 2.944020 3.368431 7.313356 7.212068 6.306837 8.195125 6.668660 6.380598 5.555559 7.151752 5.274511 2.536652 1.497977 0.000000 5.044281 4.444195 5.633688 5.822537 7.212762 7.572514 7.435062 7.858286 6.610234 4.317156 3.611793 4.064165 2.981018 5.160367 5.230132 6.077215 6.725641 6.691431 5.511793 4.273524 3.562017 3.981268 8.106183 7.918507 6.917571 8.882037 7.152141 6.660630 5.774053 7.272320 6.513895 2.869425 2.486854 1.348739 0.000000 5.225891 4.037730 5.035650 5.315192 6.636204 6.802682 6.946011 7.366504 5.887687 3.688661 3.177545 3.500843 2.997596 4.305326 5.525312 6.569654 7.345020 7.259253 6.414832 5.203639 4.229340 5.124855 8.385361 7.983631 6.849399 8.846537 7.603838 6.926706 5.868558 7.477555 7.012179 2.448846 2.865157 2.426755 1.449895 0.000000 4.748356 3.251946 3.955076 4.112878 5.365668 5.484060 5.669233 6.161387 4.830080 3.167057 3.194372 3.728290 3.256925 3.672364 4.861204 6.009939 6.924287 6.995613 6.521747 5.419383 4.283110 5.594832 7.833688 7.277002 6.083669 8.045447 7.496211 6.815626 5.647050 7.451109 6.398124 1.455906 2.528029 2.848809 2.457750 1.362699 0.000000 5.312724 3.503195 3.901001 4.140645 5.229264 5.129490 5.611585 6.072405 4.570148 3.231202 3.479003 3.839629 3.847451 3.404201 5.518460 6.728172 7.675414 7.690707 7.404339 6.339120 5.144749 6.579226 8.315120 7.620649 6.375133 8.284286 8.080752 7.296155 6.068933 7.859626 7.110205 2.197878 3.509337 3.934622 3.443139 2.126974 1.086232 0.000000 6.092521 4.775670 5.735415 6.135610 7.407437 7.451676 7.777028 8.147455 6.444851 4.139784 3.491379 3.476503 3.486521 4.576575 6.560444 7.624360 8.366950 8.146101 7.261160 6.031462 5.091020 5.874529 9.259673 8.827991 7.670952 9.667568 8.295856 7.520746 6.473333 7.946450 8.092227 3.436008 3.946235 3.390211 2.188983 1.087278 2.122476 2.446633 0.000000 5.753877 5.301283 6.576146 6.852167 8.256662 8.610967 8.504805 8.866602 7.501035 5.008147 4.070146 4.320852 3.369335 5.838985 6.092880 6.851655 7.371603 7.189821 5.777713 4.534329 4.046408 4.006613 8.750935 8.658214 7.709577 9.656462 7.481276 6.997866 6.232300 7.508511 7.321592 3.949393 3.482289 2.123417 1.086322 2.190634 3.418126 4.309352 2.495134 0.000000 3.274906 3.445249 4.212518 3.810755 5.064009 5.801701 5.021646 5.578012 5.419342 4.403809 4.536742 5.526809 3.940950 5.330921 2.253389 2.987882 3.927361 4.680213 4.182008 3.412484 2.699494 3.796523 5.794450 5.630443 4.805272 6.543717 5.978601 5.877454 5.041182 6.847002 3.250846 2.155431 1.092389 2.148845 3.316136 3.810780 3.403705 4.318984 4.896732 4.221795 0.000000 4.748465 4.978832 6.144795 6.062343 7.411957 8.035092 7.446555 7.937930 7.270042 5.355574 4.819446 5.530197 3.910147 6.365502 4.426544 4.878799 5.398129 5.726349 4.293451 3.224113 3.017064 2.807139 7.376975 7.457241 6.695801 8.485880 6.628529 6.517118 5.871267 7.307251 5.193145 3.511526 2.220317 1.086613 2.120568 3.423030 3.935204 5.021098 4.297030 2.463410 2.487838 0.000000 4.894892 4.497748 5.093419 4.543377 5.682611 6.228582 5.478428 6.440542 6.276042 5.219296 5.281794 6.111151 4.792550 6.009910 3.840352 4.528468 5.552739 6.430527 5.766701 4.869989 4.168081 4.967133 7.496345 7.234537 6.319862 8.075493 7.666161 7.465790 6.537070 8.371096 4.487369 2.135330 1.105546 2.117362 3.059784 3.395359 3.027486 3.907786 4.405583 3.994038 1.752997 2.648337 0.000000 2.719898 1.442660 2.322844 2.514640 3.942717 4.384643 4.353403 4.505259 3.434108 2.259481 2.807444 3.790998 2.757335 3.051878 2.911393 4.147359 5.020191 5.056749 5.026078 4.163732 2.933259 4.727239 5.708843 5.141495 3.973858 5.934678 5.725532 5.166915 4.003266 5.966902 4.709205 1.252018 2.207513 3.044950 3.378114 3.026466 2.152740 2.698928 3.941710 4.368259 2.338151 3.902180 3.095741 0.000000 4.204576 2.964314 3.051088 2.513787 3.640957 3.973435 3.689426 4.524870 4.128188 3.745130 4.354715 5.192563 4.360123 4.234320 3.554157 4.674917 5.798833 6.362688 6.348520 5.513391 4.406602 5.966325 6.856853 6.212559 5.085232 6.867405 7.335565 6.874503 5.726939 7.712239 4.845493 1.090059 2.199436 3.482297 3.903399 3.370921 2.165166 2.499239 4.267362 4.988409 2.598822 4.384125 2.427384 1.779802 0.000000 C15H18O10Rh2 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 0 545.9654999999999 AuxInfo=1/0/N:11,5,10,35,36,34,37,33,32,2,3,9,4,44;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:;4*(2,3);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1,14.2;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCCC3C3C3C3HHHHHHH2H/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s33;s34;s33;s2s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2345470 0.1453448 0.1234888 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 8.03D+02 1.63D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 5.28D+02 5.18D+00. 135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.10D+01 4.88D-01. 135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 8.98D-02 4.38D-02. 135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.08D-04 1.64D-03. 130 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.33D-07 4.98D-05. 53 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 4.28D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 5.53D-13 7.34D-08. 2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.25D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 863 with 138 vectors. Isotropic polarizability for W= 0.000000 281.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.869 20.188 268.631 -7.599 3.954 236.687 644.045 -6.601 477.917 -49.567 32.914 419.811 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 45 6 6 8 6 1 1 1 8 6 6 1 1 1 8 6 8 45 8 6 8 1 8 6 8 1 8 6 8 1 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000493383 0.000404872 0.001705260 0.008427986 0.002310550 0.001152783 -0.011046403 -0.000321231 0.003406715 0.002692391 0.015336097 -0.007544336 0.005388761 -0.000188236 -0.000335194 -0.000447983 0.001770987 -0.000338504 0.000060701 0.000208336 -0.000474381 -0.000780324 0.000013146 -0.000284845 -0.000256845 -0.006757895 0.002459394 0.001589436 0.002929900 -0.001163381 0.000463906 -0.000124607 -0.000074065 -0.000212858 0.000116178 -0.000262522 0.000143996 0.000016640 0.000086031 0.000153770 0.000802952 -0.000305733 -0.000059513 0.000342104 -0.001091949 0.001364956 -0.000589610 0.000494507 -0.001146753 0.000435568 -0.000519000 0.000859118 0.000881562 0.000141458 -0.000059558 -0.000654889 0.000054276 -0.000030243 -0.000075030 0.000148878 -0.000217483 0.000271925 -0.000264335 -0.000003889 -0.000040259 0.000016014 0.000758838 -0.001809280 -0.000038474 -0.001097566 0.001177572 0.000322345 0.000357236 -0.001589559 -0.000169874 -0.000353331 -0.000043808 0.000112063 -0.000303472 -0.000160654 -0.000002787 0.000058538 0.000160295 0.000039784 -0.000117573 -0.000308226 -0.000438812 -0.000014079 0.000040678 -0.000076796 0.000061696 -0.000103113 -0.000192935 -0.001799281 -0.004756119 0.001285200 -0.000573571 -0.000289941 0.000054027 -0.000004347 -0.000368244 0.000025063 0.000291074 0.000048256 -0.000147391 -0.000629263 0.000525720 -0.000112437 -0.000449278 -0.001376503 0.000049082 -0.000089275 0.000050597 0.000225890 0.000097986 -0.000024501 0.000136959 0.000035049 0.000009273 0.000010557 0.000077148 0.000024863 0.000139624 -0.000015431 -0.000028296 0.000043725 -0.000054364 -0.000225825 -0.000053157 -0.002159207 -0.003076438 -0.000330516 -0.001454078 -0.004965806 0.002111788 0.015336097 0.002288982 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 8.16D+02 1.60D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 5.27D+02 4.73D+00. 135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.13D+01 4.96D-01. 135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 9.30D-02 4.27D-02. 135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.11D-04 1.39D-03. 128 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.53D-07 4.84D-05. 52 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 4.55D-10 2.60D-06. 3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 5.45D-13 7.80D-08. 2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.17D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 860 with 138 vectors. Isotropic polarizability for W= 0.000000 282.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1553.80517408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT77812.300S Mon Nov 8 00:58:55 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 10 11 15 16 17 18 19 20 21 23 24 25 27 28 29 32 33 34 35 36 37 Rh C C O C O C C O C O Rh O C O O C O O C O C C C C C C 0.470437 -0.297652 0.646456 -0.441466 0.296252 -0.419673 0.116505 0.081441 -0.459588 0.576740 -0.448556 0.499440 -0.446429 0.571060 -0.471822 -0.453769 0.589650 -0.445726 -0.454734 0.584454 -0.446907 0.118762 0.053519 0.070265 0.017078 0.038066 0.056196 -0.00000 -19.18918 -19.16697 -19.16254 -19.16115 -19.16000 -19.15838 -19.15820 -19.15538 -19.15434 -19.13559 -10.31279 -10.31184 -10.30907 -10.30515 -10.30360 -10.23272 -10.23098 -10.22623 -10.22305 -10.21596 -10.21442 -10.20453 -10.20451 -10.20281 -10.19907 -3.15252 -3.09948 -1.95406 -1.95161 -1.94599 -1.90716 -1.90687 -1.88337 -1.10296 -1.08380 -1.07861 -1.07492 -1.07295 -1.01411 -1.00203 -0.99719 -0.99307 -0.99135 -0.87248 -0.81388 -0.77454 -0.77312 -0.74530 -0.69046 -0.64646 -0.62307 -0.61565 -0.60825 -0.59831 -0.59588 -0.58702 -0.54733 -0.53891 -0.52354 -0.50929 -0.50366 -0.49901 -0.49727 -0.49543 -0.49290 -0.48469 -0.47945 -0.47695 -0.47069 -0.46974 -0.46674 -0.45927 -0.45675 -0.44702 -0.44421 -0.43422 -0.43247 -0.42529 -0.42324 -0.41370 -0.41260 -0.39501 -0.38145 -0.36891 -0.36064 -0.35908 -0.35441 -0.35271 -0.35136 -0.34514 -0.33781 -0.32565 -0.32192 -0.32171 -0.31786 -0.31300 -0.31174 -0.30619 -0.30250 -0.29924 -0.29048 -0.28866 -0.27545 -0.26750 -0.26388 -0.26189 -0.24227 -0.21557 -0.21102 -0.21007 -0.20905 -0.11427 -0.06916 -0.06423 -0.04734 -0.02968 0.00467 0.00847 0.01155 0.01764 0.02403 0.03051 0.04285 0.04313 0.04643 0.05970 0.06768 0.07172 0.07957 0.09469 0.10331 0.11591 0.12661 0.12948 0.13180 0.13559 0.13814 0.14465 0.14890 0.15256 0.15553 0.15829 0.16538 0.17292 0.17569 0.17990 0.18694 0.20115 0.20558 0.21415 0.23903 0.24177 0.25275 0.25292 0.26242 0.26636 0.28126 0.29319 0.30198 0.30484 0.32337 0.32930 0.33584 0.34073 0.34850 0.35864 0.36076 0.36977 0.38046 0.38478 0.38619 0.39573 0.40669 0.42244 0.42796 0.44104 0.46307 0.47039 0.49124 0.49316 0.50518 0.51042 0.52442 0.53658 0.54063 0.54601 0.54728 0.56480 0.56980 0.57466 0.58033 0.58353 0.58637 0.59158 0.59352 0.59832 0.60587 0.61066 0.61224 0.61265 0.62860 0.63657 0.66173 0.66936 0.67822 0.68166 0.68511 0.69756 0.70519 0.70876 0.72147 0.73243 0.75863 0.77277 0.77862 0.78418 0.78585 0.78945 0.81093 0.81720 0.81962 0.82330 0.82379 0.82775 0.83234 0.83625 0.83826 0.84632 0.84850 0.85365 0.85519 0.85929 0.86312 0.87418 0.87625 0.88286 0.89118 0.89916 0.90532 0.91812 0.92303 0.93522 0.94916 0.95023 0.96352 0.96990 0.97325 0.97999 1.00200 1.01265 1.02491 1.04189 1.04758 1.05023 1.06004 1.07378 1.08179 1.08416 1.10055 1.10518 1.10920 1.11714 1.12481 1.13751 1.14270 1.15092 1.15857 1.16914 1.18232 1.19128 1.20222 1.20894 1.21076 1.23446 1.25253 1.25720 1.26929 1.29354 1.29498 1.29664 1.30418 1.31481 1.32163 1.32795 1.34653 1.36496 1.37374 1.39900 1.41407 1.41579 1.43200 1.43583 1.44636 1.45056 1.45673 1.46161 1.47402 1.47983 1.48335 1.48991 1.50393 1.51038 1.51699 1.54196 1.54845 1.56170 1.57002 1.58069 1.59566 1.61256 1.66140 1.66548 1.68706 1.69347 1.70398 1.70476 1.70766 1.71459 1.71793 1.72272 1.73190 1.74399 1.75049 1.75947 1.76391 1.77052 1.78575 1.80093 1.80673 1.80981 1.81075 1.83124 1.83555 1.84812 1.85698 1.86774 1.87058 1.87943 1.90073 1.90389 1.90752 1.93018 1.93971 1.95639 1.96212 1.96420 1.98813 1.99580 2.00138 2.01772 2.02557 2.03094 2.04617 2.07261 2.08633 2.09412 2.11260 2.11727 2.13423 2.14599 2.15361 2.15943 2.16797 2.17291 2.17508 2.18379 2.19378 2.19840 2.20371 2.20622 2.22205 2.22682 2.23466 2.25012 2.26390 2.27099 2.29814 2.30208 2.31428 2.31999 2.34927 2.35003 2.35481 2.35841 2.36576 2.38060 2.39939 2.41335 2.46579 2.47410 2.52088 2.53096 2.53303 2.54195 2.54723 2.56485 2.58294 2.61501 2.62434 2.63961 2.65287 2.67039 2.67667 2.67939 2.68088 2.68270 2.68917 2.70894 2.80161 2.85628 2.88136 2.88253 2.88676 2.89211 2.89336 2.89896 2.90513 2.90567 2.90981 2.94293 3.00381 3.04746 3.05242 3.05975 3.06792 3.11013 3.16755 3.19752 5.96110 11.18417 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 Rh C C O C H H H O C C H H H O C O Rh O C O H O C O H O C O H H C C C C C C H H H H H H H H 0.466093 -0.310824 0.640817 -0.437572 -0.217519 0.168405 0.162666 0.186762 -0.425930 -0.038347 -0.306023 0.154913 0.209947 0.171696 -0.458911 0.433685 -0.448782 0.498950 -0.445660 0.434190 -0.472285 0.135545 -0.454409 0.441161 -0.454068 0.146380 -0.455409 0.439465 -0.445839 0.144883 0.140197 -0.283566 -0.337461 -0.069168 -0.119810 -0.103154 -0.082541 0.152042 0.149288 0.140024 0.227106 0.145759 0.176541 0.197047 0.203715 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 10 11 15 16 17 18 19 20 21 23 24 25 27 28 29 32 33 34 35 36 37 Rh C C O C O C C O C O Rh O C O O C O O C O C C C C C C 0.466093 -0.310824 0.640817 -0.437572 0.300315 -0.425930 0.133349 0.058837 -0.458911 0.573882 -0.448782 0.498950 -0.445660 0.569735 -0.472285 -0.454409 0.587541 -0.454068 -0.455409 0.584347 -0.445839 0.117196 0.066186 0.076592 0.020214 0.046134 0.069501 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 649.915 -11.560 480.690 -40.982 34.027 422.460 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8957 -1.4147 -1.4858 8.1578 -175.6248 -170.9623 -172.0156 11.5852 2.9082 -10.3106 -2.7572 1.9053 0.8520 11.5852 2.9082 -10.3106 47.3294 -9.0280 -3.2582 36.6794 5.5646 25.0211 41.5469 -9.9435 -37.7632 17.2542 -5962.0808 -3244.7914 -1858.0904 -67.5356 -132.4449 4.8100 -155.5623 19.0270 -46.8350 -1522.5854 -1314.9466 -918.6719 -49.8568 40.5979 -14.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1553.8051741 7.48E-9 4.212E-6 -2.3593519,-1.6050369,3.9643888,8.883703,0.3243476,-7.0694263 C01 [X(C15H18O10Rh2)] -3.0934076 -0.7254264 -0.4535819 0.|0.|0.|0.|0.|0. 0.000000202 -0.000000299 0.000000747 0.000009293 0.000008767 -0.000004436 0.000000308 0.000000129 -0.000001958 0.000003666 0.000000873 -0.000003656 0.000003597 -0.000001529 -0.000002911 0.000003916 -0.000000461 -0.000004315 0.000004042 -0.000002401 -0.000003144 0.000003663 -0.000001702 -0.000003278 0.000000805 0.000000575 -0.000003468 -0.000003918 0.000001962 -0.000003135 -0.000002992 0.000002997 -0.000000940 -0.000003384 0.000003717 -0.000001633 -0.000003672 0.000001432 -0.000000746 -0.000001338 0.000003220 -0.000003602 0.000001997 -0.000001176 0.000000403 0.000003075 -0.000002681 0.000002472 0.000000901 -0.000002547 0.000003796 -0.000000582 -0.000002441 0.000004528 -0.000001459 -0.000001209 0.000003949 -0.000002420 0.000000497 0.000003685 -0.000000172 -0.000001500 0.000003818 -0.000002277 0.000000219 0.000004160 -0.000000446 -0.000000934 0.000003035 0.000001450 -0.000002243 0.000001313 0.000000232 0.000000189 0.000000773 0.000001903 -0.000002030 0.000000950 -0.000001958 -0.000000110 0.000004301 -0.000002591 0.000000709 0.000002525 -0.000001791 0.000000863 0.000001716 -0.000003530 0.000001674 0.000002856 0.000003209 -0.000003720 0.000002381 0.000018871 0.000014699 0.000001080 -0.000000051 -0.000001570 -0.000001899 -0.000001518 0.000000589 0.000001381 0.000000617 0.000001290 -0.000000378 -0.000001179 0.000004497 -0.000002605 -0.000001462 -0.000000556 0.000001135 -0.000000281 0.000001947 -0.000004290 -0.000002270 0.000003115 -0.000002676 -0.000002788 0.000002091 0.000000370 -0.000000572 -0.000001341 0.000001261 -0.000000756 -0.000000227 0.000001848 0.000001536 -0.000000879 -0.000000780 -0.000020044 -0.000023512 -0.000001671 0.000000166 -0.000000981 -0.000002960 545.9654999999999 AuxInfo=1/0/N:11,5,10,35,36,34,37,33,32,2,3,9,4,44;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:;4*(2,3);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1,14.2;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCCC3C3C3C3HHHHHHH2H/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s33;s34;s33;s2s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-87 WTGUO wamser cis sm 631g ES64L-G16RevA.03 129 C1[X(C15H18O10Rh2)] RB3LYP GenECP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP 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 0 545.9654999999999 AuxInfo=1/0/N:11,5,10,35,36,34,37,33,32,2,3,9,4,44;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:;4*(2,3);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1,14.2;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCCC3C3C3C3HHHHHHH2H/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s33;s34;s33;s2s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; wamser cis sm 631g Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 44 4 9 5 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 44 45 34 41 43 35 42 36 40 37 39 38 2.1041 2.0896 2.4865 2.0833 2.0762 2.0758 1.4951 1.4444 1.4427 1.3472 1.2163 1.437 1.0939 1.0903 1.0932 1.3515 1.0899 1.0863 1.0847 1.2731 1.2581 1.1013 2.0843 2.0884 2.0762 2.0749 1.2564 1.2741 1.1013 1.26 1.2711 1.1004 1.2607 1.2707 1.1006 1.5236 1.4559 1.252 1.0901 1.498 1.0924 1.1055 1.3487 1.0866 1.4499 1.0863 1.3627 1.0873 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 32 34 34 41 33 33 35 34 34 36 35 35 37 32 32 36 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 44 10 44 44 4 9 9 5 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 41 43 41 43 43 35 42 42 36 40 40 37 39 39 36 38 38 32 96.0468 95.2607 90.5043 89.9985 87.1008 90.1241 88.9639 87.324 86.9367 86.8494 89.5529 90.7534 111.5947 121.6483 98.4213 114.2378 104.4829 103.0037 113.5583 122.3443 123.9734 114.913 110.9101 105.4993 109.7234 110.7686 109.1903 110.7094 122.9554 116.9961 119.9586 121.0708 121.0378 117.8859 118.1351 128.9423 114.8596 116.1979 118.473 87.3396 87.0735 87.4556 87.5671 90.2717 89.5669 89.7819 89.8934 118.5709 128.8511 116.4015 114.7466 118.1718 118.1832 128.8995 116.2735 114.827 118.508 118.0553 128.9503 116.1774 114.8721 118.5761 116.0737 104.9501 113.565 105.0573 115.7721 98.6797 114.1749 109.8671 107.5542 111.1395 107.8825 105.7949 121.6684 117.5386 120.712 120.2086 121.0108 118.7795 121.7847 118.559 119.6468 120.6067 118.9523 120.1557 163.5475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 15 21 17 19 2 15 21 17 19 1 1 1 18 18 1 1 1 18 18 18 29 25 27 23 18 29 25 27 23 15 2 2 1 1 15 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.1477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.0454 185.765 174.9067 174.5291 177.3823 180.2351 180.3043 180.3143 179.9072 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 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 44 44 44 44 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 44 44 1 1 3 3 44 44 1 3 10 2 9 3 3 3 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 44 44 44 45 45 45 33 33 44 44 45 45 33 37 45 32 32 41 41 43 43 33 33 42 42 34 34 40 40 35 35 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 44 44 44 4 4 5 5 5 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 3 10 44 3 10 44 3 10 44 3 10 44 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 32 32 5 5 6 7 8 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 34 41 43 34 41 43 34 41 43 36 38 36 38 36 38 2 2 2 35 42 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 38 -65.8745 154.4301 43.4247 -156.5587 63.7459 -47.2595 23.137 -116.5584 132.4362 113.8904 -25.805 -136.8104 -66.5712 -156.8801 23.0746 113.2212 155.7747 65.4658 -114.5794 -24.4329 43.5811 -46.7278 133.2269 -136.6265 176.5146 -0.8677 -88.182 86.1171 -0.651 0.3777 -90.0308 90.062 -179.9366 90.6377 0.2293 -179.6779 -89.6766 -88.7387 -179.1472 0.9456 90.947 -179.6631 89.9284 -89.9787 0.0226 -176.6346 87.2813 0.1895 -86.6773 -0.2642 -1.8126 -0.8926 175.7033 -88.2578 -1.1061 85.6981 -177.195 0.1996 87.5442 -86.6906 72.1346 -103.9652 -145.0143 38.886 -33.2274 150.6729 -49.7879 133.6669 171.481 -5.0643 58.8089 -117.7364 -170.5045 -55.5119 64.1452 -169.2774 6.7491 -60.1331 179.8755 60.5832 -177.5529 3.313 -1.106 179.7599 1.2195 -178.9815 -0.7562 179.4471 -0.0173 87.0404 -87.4902 -0.7392 -88.0614 86.8358 -1.118 86.2382 -88.6874 -0.2535 -87.3336 87.2044 1.2178 -179.1401 -0.9303 179.4227 0.5965 -179.3805 0.572 -179.4507 0.5379 -179.6355 -0.5123 179.6593 -27.391 -153.0197 92.2805 88.0772 -37.5516 -152.2514 -165.2521 69.1192 -45.5806 21.4308 -164.6945 -93.977 79.8977 158.3596 -27.7657 -178.3331 -55.4495 64.3216 18.5619 -164.6886 143.5184 -39.7321 -100.9248 75.8248 -2.1086 177.496 -178.7561 0.8484 -5.9044 172.967 174.4822 -6.6463 -4.5375 -178.3386 176.603 2.802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01263 0.00073 0.00114 0.00299 0.00336 0.00464 0.00597 0.00636 0.00727 0.00808 0.00840 0.00857 0.00917 0.00999 0.01159 0.01208 0.01310 0.01583 0.01690 0.01829 0.01934 0.01999 0.02345 0.02410 0.02592 0.02756 0.02854 0.03195 0.03262 0.03506 0.03600 0.03994 0.04157 0.04474 0.04725 0.04949 0.05187 0.05468 0.05765 0.05794 0.05852 0.05981 0.06282 0.06502 0.06573 0.06949 0.07305 0.07381 0.07658 0.07954 0.08092 0.08699 0.08837 0.08864 0.09137 0.09231 0.09292 0.09869 0.10431 0.10768 0.10796 0.10998 0.11355 0.11518 0.11796 0.11898 0.12192 0.12581 0.12685 0.13026 0.13195 0.14194 0.14292 0.14330 0.14464 0.14759 0.14943 0.16502 0.18459 0.18831 0.19040 0.19127 0.20064 0.20518 0.20686 0.20825 0.21767 0.22288 0.23166 0.24252 0.24823 0.27052 0.28816 0.31691 0.32458 0.32840 0.32943 0.33116 0.33226 0.34207 0.34343 0.34501 0.34720 0.34870 0.35229 0.35369 0.35665 0.36077 0.36169 0.36261 0.36319 0.36485 0.37002 0.37671 0.38559 0.47170 0.51257 0.51748 0.51929 0.52046 0.54457 0.55622 0.56886 0.58634 0.59435 0.62768 0.63135 0.64128 0.85573 R9 R38 R1 D68 D64 1 0.71065 -0.39320 -0.13890 0.12528 0.12527 D120 D63 D126 A18 D72 Angle between quadratic step and forces= 90.30 degrees. 1 2 0.00012704 0.00000026 0.00000012 0.00000000 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 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 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 3.97627 3.94886 4.69878 3.93688 3.92345 3.92266 2.82541 2.72948 2.72623 2.54588 2.29844 2.71554 2.06722 2.06044 2.06585 2.55393 2.05953 2.05280 2.04974 2.40587 2.37744 2.08123 3.93870 3.94651 3.92345 3.92098 2.37428 2.40774 2.08121 2.38110 2.40208 2.07945 2.38237 2.40126 2.07974 2.87918 2.75126 2.36597 2.05991 2.83077 2.06432 2.08918 2.54875 2.05340 2.73991 2.05285 2.57513 2.05466 2.05268 1.67633 1.66261 1.57960 1.57077 1.52020 1.57296 1.55271 1.52409 1.51733 1.51581 1.56299 1.58395 1.94769 2.12316 1.71778 1.99383 1.82357 1.79775 1.98197 2.13531 2.16374 2.00561 1.93575 1.84131 1.91504 1.93328 1.90573 1.93224 2.14598 2.04197 2.09367 2.11308 2.11251 2.05750 2.06185 2.25047 2.00468 2.02804 2.06774 1.52436 1.51972 1.52639 1.52833 1.57554 1.56324 1.56699 1.56894 2.06945 2.24888 2.03159 2.00271 2.06249 2.06269 2.24972 2.02936 2.00411 2.06835 2.06045 2.25061 2.02768 2.00490 2.06954 2.02587 1.83173 1.98208 1.83359 2.02060 1.72229 1.99273 1.91754 1.87717 1.93975 1.88290 1.84647 2.12351 2.05144 2.10682 2.09804 2.11204 2.07309 2.12554 2.06925 2.08823 2.10498 2.07611 2.09711 2.85444 3.19653 3.24710 3.24221 3.05270 3.04611 3.09591 3.14570 3.14690 3.14708 3.13997 -1.14973 2.69531 0.75790 -2.73247 1.11258 -0.82483 0.40382 -2.03433 2.31145 1.98776 -0.45038 -2.38779 -1.16189 -2.73808 0.40273 1.97608 2.71878 1.14259 -1.99979 -0.42643 0.76063 -0.81555 2.32525 -2.38458 3.08076 -0.01514 -1.53907 1.50303 -0.01136 0.00659 -1.57133 1.57188 -3.14049 1.58193 0.00400 -3.13597 -1.56515 -1.54878 -3.12671 0.01650 1.58732 -3.13571 1.56955 -1.57043 0.00039 -3.08286 1.52335 0.00331 -1.51280 -0.00461 -0.03164 -0.01558 3.06660 -1.54039 -0.01931 1.49571 -3.09264 0.00348 1.52793 -1.51304 1.25899 -1.81453 -2.53098 0.67869 -0.57993 2.62974 -0.86896 2.33293 2.99291 -0.08839 1.02641 -2.05489 -2.97587 -0.96887 1.11955 -2.95445 0.11779 -1.04952 3.13942 1.05738 -3.09888 0.05782 -0.01930 3.13740 0.02128 -3.12382 -0.01320 3.13194 -0.00030 1.51914 -1.52699 -0.01290 -1.53696 1.51557 -0.01951 1.50514 -1.54789 -0.00442 -1.52426 1.52200 0.02125 -3.12658 -0.01624 3.13152 0.01041 -3.13078 0.00998 -3.13201 0.00939 -3.13523 -0.00894 3.13565 -0.47806 -2.67070 1.61060 1.53724 -0.65540 -2.65729 -2.88419 1.20636 -0.79553 0.37404 -2.87446 -1.64021 1.39448 2.76390 -0.48460 -3.11250 -0.96778 1.12262 0.32397 -2.87436 2.50487 -0.69346 -1.76147 1.32339 -0.03680 3.09789 -3.11988 0.01481 -0.10305 3.01884 3.04529 -0.11600 -0.07920 -3.11260 3.08230 0.04890 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00019 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00020 0.00020 -0.00006 0.00018 0.00018 -0.00005 0.00020 0.00020 -0.00005 0.00019 0.00019 0.00001 0.00001 0.00000 0.00000 0.00023 0.00023 0.00023 0.00023 0.00024 0.00024 0.00024 0.00024 -0.00005 -0.00005 -0.00006 -0.00004 -0.00011 0.00004 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 -0.00009 -0.00007 -0.00007 -0.00007 -0.00010 -0.00012 -0.00012 -0.00003 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 0.00004 0.00006 -0.00021 -0.00019 -0.00005 -0.00003 -0.00028 -0.00033 -0.00001 -0.00006 -0.00030 -0.00034 0.00131 0.00131 0.00139 0.00006 0.00005 0.00028 0.00027 0.00028 -0.00004 -0.00000 0.00001 0.00004 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00008 -0.00008 -0.00007 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00020 -0.00021 -0.00019 -0.00024 -0.00025 -0.00023 0.00006 -0.00000 0.00025 0.00020 0.00027 0.00022 -0.00129 -0.00136 -0.00131 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00004 0.00002 3.97640 3.94888 4.69877 3.93690 3.92345 3.92266 2.82541 2.72953 2.72556 2.54590 2.29844 2.71554 2.06722 2.06044 2.06585 2.55392 2.05953 2.05280 2.04975 2.40587 2.37744 2.08123 3.93870 3.94651 3.92346 3.92098 2.37428 2.40774 2.08121 2.38110 2.40208 2.07945 2.38237 2.40126 2.07974 2.87914 2.75120 2.36624 2.05990 2.83076 2.06431 2.08918 2.54875 2.05340 2.73989 2.05285 2.57514 2.05466 2.05268 1.67632 1.66260 1.57959 1.57079 1.52020 1.57298 1.55271 1.52410 1.51734 1.51581 1.56298 1.58394 1.94763 2.12308 1.71778 1.99381 1.82381 1.79778 1.98197 2.13533 2.16373 2.00560 1.93576 1.84131 1.91502 1.93328 1.90573 1.93224 2.14598 2.04195 2.09369 2.11309 2.11251 2.05749 2.06184 2.25047 2.00468 2.02803 2.06775 1.52437 1.51972 1.52638 1.52834 1.57554 1.56323 1.56699 1.56894 2.06945 2.24888 2.03158 2.00271 2.06248 2.06269 2.24972 2.02935 2.00411 2.06834 2.06045 2.25061 2.02768 2.00490 2.06954 2.02590 1.83160 1.98214 1.83350 2.02068 1.72229 1.99272 1.91755 1.87715 1.93976 1.88292 1.84646 2.12351 2.05144 2.10683 2.09803 2.11204 2.07309 2.12555 2.06925 2.08823 2.10496 2.07612 2.09712 2.85425 3.19651 3.24711 3.24219 3.05271 3.04610 3.09591 3.14571 3.14689 3.14708 3.13998 -1.14977 2.69552 0.75810 -2.73253 1.11276 -0.82465 0.40377 -2.03413 2.31164 1.98771 -0.45019 -2.38760 -1.16188 -2.73807 0.40273 1.97609 2.71902 1.14283 -1.99956 -0.42620 0.76088 -0.81531 2.32549 -2.38434 3.08071 -0.01520 -1.53912 1.50299 -0.01147 0.00663 -1.57129 1.57192 -3.14045 1.58199 0.00406 -3.13591 -1.56509 -1.54874 -3.12666 0.01655 1.58737 -3.13566 1.56960 -1.57038 0.00044 -3.08295 1.52327 0.00323 -1.51288 -0.00471 -0.03176 -0.01570 3.06657 -1.54044 -0.01935 1.49566 -3.09270 0.00342 1.52788 -1.51311 1.25903 -1.81448 -2.53118 0.67850 -0.57997 2.62971 -0.86925 2.33260 2.99289 -0.08845 1.02611 -2.05523 -2.97455 -0.96756 1.12094 -2.95438 0.11785 -1.04924 3.13969 1.05766 -3.09892 0.05782 -0.01930 3.13744 0.02132 -3.12378 -0.01318 3.13196 -0.00035 1.51909 -1.52703 -0.01298 -1.53704 1.51550 -0.01956 1.50509 -1.54794 -0.00448 -1.52431 1.52194 0.02129 -3.12654 -0.01620 3.13155 0.01044 -3.13075 0.01001 -3.13198 0.00942 -3.13520 -0.00891 3.13568 -0.47808 -2.67073 1.61059 1.53704 -0.65561 -2.65748 -2.88443 1.20610 -0.79577 0.37409 -2.87446 -1.63995 1.39468 2.76417 -0.48438 -3.11379 -0.96914 1.12131 0.32392 -2.87438 2.50484 -0.69347 -1.76150 1.32338 -0.03676 3.09791 -3.11986 0.01481 -0.10305 3.01884 3.04531 -0.11599 -0.07924 -3.11259 3.08227 0.04892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000644 0.000127 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.697619e-10 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 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 44 4 9 5 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 44 45 34 41 43 35 42 36 40 37 39 38 2.1041 2.0896 2.4865 2.0833 2.0762 2.0758 1.4951 1.4444 1.4427 1.3472 1.2163 1.437 1.0939 1.0903 1.0932 1.3515 1.0899 1.0863 1.0847 1.2731 1.2581 1.1013 2.0843 2.0884 2.0762 2.0749 1.2564 1.2741 1.1013 1.26 1.2711 1.1004 1.2607 1.2707 1.1006 1.5236 1.4559 1.252 1.0901 1.498 1.0924 1.1055 1.3487 1.0866 1.4499 1.0863 1.3627 1.0873 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 32 34 34 41 33 33 35 34 34 36 35 35 37 32 32 36 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 44 10 44 44 4 9 9 5 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 41 43 41 43 43 35 42 42 36 40 40 37 39 39 36 38 38 32 96.0468 95.2607 90.5043 89.9985 87.1008 90.1241 88.9639 87.324 86.9367 86.8494 89.5529 90.7534 111.5947 121.6483 98.4213 114.2378 104.4829 103.0037 113.5583 122.3443 123.9734 114.913 110.9101 105.4993 109.7234 110.7686 109.1903 110.7094 122.9554 116.9961 119.9586 121.0708 121.0378 117.8859 118.1351 128.9423 114.8596 116.1979 118.473 87.3396 87.0735 87.4556 87.5671 90.2717 89.5669 89.7819 89.8934 118.5709 128.8511 116.4015 114.7466 118.1718 118.1832 128.8995 116.2735 114.827 118.508 118.0553 128.9503 116.1774 114.8721 118.5761 116.0737 104.9501 113.565 105.0573 115.7721 98.6797 114.1749 109.8671 107.5542 111.1395 107.8825 105.7949 121.6684 117.5386 120.712 120.2086 121.0108 118.7795 121.7847 118.559 119.6468 120.6067 118.9523 120.1557 163.5475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 15 21 17 19 2 15 21 17 1 1 1 18 18 1 1 1 18 18 29 25 27 23 18 29 25 27 15 2 2 1 1 15 2 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.0454 185.765 174.9067 174.5291 177.3823 180.2351 180.3043 180.3143 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 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 44 44 44 44 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 44 44 1 1 3 3 44 44 1 3 10 2 9 3 3 3 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 44 44 44 45 45 45 33 33 44 44 45 45 33 37 45 32 32 41 41 43 43 33 33 42 42 34 34 40 40 35 35 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 44 44 44 4 4 5 5 5 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 10 44 3 10 44 3 10 44 3 10 44 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 32 32 5 5 6 7 8 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 34 41 43 34 41 43 34 41 43 36 38 36 38 36 38 2 2 2 35 42 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 -65.8745 154.4301 43.4247 -156.5587 63.7459 -47.2595 23.137 -116.5584 132.4362 113.8904 -25.805 -136.8104 -66.5712 -156.8801 23.0746 113.2212 155.7747 65.4658 -114.5794 -24.4329 43.5811 -46.7278 133.2269 -136.6265 176.5146 -0.8677 -88.182 86.1171 -0.651 0.3777 -90.0308 90.062 -179.9366 90.6377 0.2293 -179.6779 -89.6766 -88.7387 -179.1472 0.9456 90.947 -179.6631 89.9284 -89.9787 0.0226 -176.6346 87.2813 0.1895 -86.6773 -0.2642 -1.8126 -0.8926 175.7033 -88.2578 -1.1061 85.6981 -177.195 0.1996 87.5442 -86.6906 72.1346 -103.9652 -145.0143 38.886 -33.2274 150.6729 -49.7879 133.6669 171.481 -5.0643 58.8089 -117.7364 -170.5045 -55.5119 64.1452 -169.2774 6.7491 -60.1331 179.8755 60.5832 -177.5529 3.313 -1.106 179.7599 1.2195 -178.9815 -0.7562 179.4471 -0.0173 87.0404 -87.4902 -0.7392 -88.0614 86.8358 -1.118 86.2382 -88.6874 -0.2535 -87.3336 87.2044 1.2178 -179.1401 -0.9303 179.4227 0.5965 -179.3805 0.572 -179.4507 0.5379 -179.6355 -0.5123 179.6593 -27.391 -153.0197 92.2805 88.0772 -37.5516 -152.2514 -165.2521 69.1192 -45.5806 21.4308 -164.6945 -93.977 79.8977 158.3596 -27.7657 -178.3331 -55.4495 64.3216 18.5619 -164.6886 143.5184 -39.7321 -100.9248 75.8248 -2.1086 177.496 -178.7561 0.8484 -5.9044 172.967 174.4822 -6.6463 -4.5375 -178.3386 176.603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 2.104150 0.000000 2.996431 1.495143 0.000000 3.428600 2.379205 1.347223 0.000000 4.574137 3.686473 2.347553 1.437003 0.000000 5.332426 4.090999 2.651289 2.093737 1.093924 0.000000 5.090696 4.395307 3.230406 2.022674 1.090338 1.797607 0.000000 4.495384 3.960352 2.636288 2.078554 1.093202 1.782680 1.796371 0.000000 3.792358 2.379209 1.216284 2.263998 2.652093 2.607529 3.711887 2.678879 0.000000 3.114969 1.444381 2.468764 3.581014 4.784480 4.931134 5.583142 5.080348 2.860898 0.000000 3.557218 2.456931 3.742403 4.727342 6.024715 6.219671 6.740453 6.343415 4.207144 1.351480 0.000000 4.590156 3.444737 4.588690 5.641413 6.877030 6.949554 7.636240 7.205339 4.869945 2.126477 1.086295 0.000000 3.244198 2.711928 4.170079 4.966356 6.349195 6.699985 6.949550 6.662723 4.840506 2.124780 1.084678 1.859773 0.000000 3.976736 2.168675 2.584852 3.810113 4.788321 4.705479 5.691148 5.072747 2.533829 1.089857 2.117868 2.456466 3.088270 0.000000 2.089649 3.117761 3.486012 3.052132 4.043564 5.015871 4.099746 4.144258 4.546675 4.465353 5.001867 6.088145 4.589226 5.285483 0.000000 2.914881 4.336605 4.670813 4.162263 4.934953 5.980034 4.835670 4.891525 5.656377 5.651989 6.094731 7.174057 5.568189 6.493505 1.273132 0.000000 3.169495 4.998324 5.456193 5.153070 5.896156 6.941134 5.892802 5.679696 6.327891 6.204081 6.529575 7.573744 5.931639 7.073341 2.284100 1.258085 0.000000 2.486487 4.587736 5.309900 5.526979 6.405328 7.318965 6.742784 6.059235 5.961586 5.468118 5.639380 6.567616 5.083982 6.316172 3.166015 2.902962 2.084270 0.000000 3.164461 4.982904 6.104877 6.330336 7.481310 8.346300 7.749606 7.401308 6.946758 5.606803 5.315525 6.160586 4.443477 6.627845 3.725864 3.550111 2.957514 2.088402 0.000000 2.910314 4.316478 5.595847 5.870385 7.155537 7.934216 7.448109 7.239692 6.509029 4.799079 4.356073 5.189264 3.392738 5.868383 3.555027 3.741923 3.562512 2.906844 1.256416 0.000000 2.083310 3.093778 4.429992 4.779045 6.125928 6.826095 6.491704 6.295033 5.367445 3.588853 3.265535 4.204154 2.383085 4.668528 2.953926 3.565472 3.743989 3.168454 2.282621 1.274122 0.000000 3.929133 5.074118 6.425056 6.685698 8.020933 8.761892 8.273114 8.192894 7.366837 5.384007 4.713308 5.415843 3.653603 6.462734 4.435250 4.595865 4.452037 3.935679 2.005512 1.101329 2.002776 0.000000 3.167787 4.910777 5.079058 5.267204 5.721610 6.612718 6.129752 5.059757 5.418514 5.908428 6.476692 7.393540 6.232174 6.488947 3.728908 3.528806 2.930764 2.076202 4.159856 4.841441 4.747835 5.919840 0.000000 2.906126 4.202343 4.088995 4.323348 4.651069 5.475478 5.174570 3.921951 4.295636 5.235859 6.024412 6.935992 5.968924 5.670829 3.530941 3.686387 3.510787 2.892983 4.836878 5.248951 4.841825 6.350204 1.260021 0.000000 2.076201 2.969000 2.842195 3.212906 3.751973 4.524458 4.398901 3.205715 3.148002 4.049812 4.943134 5.876311 4.981199 4.479108 2.918962 3.505641 3.692695 3.153011 4.737465 4.838008 4.154233 5.911338 2.283624 1.271126 0.000000 3.923105 4.934183 4.531479 4.717785 4.721940 5.468435 5.255754 3.808378 4.505986 5.933478 6.841395 7.708067 6.898217 6.207446 4.402124 4.525633 4.388798 3.921005 5.915024 6.349270 5.913580 7.450496 2.006499 1.100398 2.000311 0.000000 3.170143 4.905685 5.774271 6.424033 7.340446 8.072732 7.925876 6.929546 6.132635 5.294380 5.273110 5.962214 4.861832 6.015027 4.749963 4.839327 4.155042 2.074896 2.938302 3.529831 3.724878 4.407986 2.932537 3.542364 3.737683 4.426344 0.000000 2.906350 4.190995 5.121049 5.983801 6.955556 7.555317 7.664879 6.611637 5.366936 4.318151 4.282979 4.882668 4.045480 4.956483 4.845104 5.248001 4.833665 2.890518 3.529577 3.701089 3.535616 4.541943 3.524169 3.715451 3.554790 4.563058 1.260694 0.000000 2.075781 2.955688 3.952793 4.892763 5.945082 6.481687 6.692613 5.725957 4.255171 3.068543 3.186976 3.901557 3.083006 3.741477 4.159626 4.839397 4.737059 3.150260 3.710641 3.524424 2.929430 4.396382 3.714059 3.543030 2.955133 4.420469 2.284323 1.270692 0.000000 3.923500 4.920495 5.833000 6.823194 7.763074 8.268775 8.545062 7.397003 5.914878 4.770363 4.617844 4.996269 4.499754 5.267495 5.917572 6.348478 5.911381 3.918546 4.412886 4.545653 4.410133 5.250899 4.403683 4.560055 4.431242 5.274395 2.006172 1.100552 2.000561 0.000000 3.934857 5.100296 5.272152 4.510978 5.116205 6.174780 4.778055 5.160258 6.287985 6.456479 6.933827 8.015815 6.410244 7.265088 2.003178 1.101337 2.004772 3.930738 4.438220 4.596733 4.448749 5.321604 4.405659 4.523846 4.374658 5.224999 5.916666 6.349252 5.913781 7.449700 0.000000 3.824385 2.667092 3.277860 3.110634 4.423206 4.788396 4.600846 5.184408 4.377046 3.237687 3.555115 4.395207 3.419270 3.917910 3.512289 4.643399 5.642557 5.982531 5.691453 4.728328 3.606825 5.080430 6.756457 6.234286 5.103325 7.013232 6.809139 6.311190 5.182729 7.111631 4.970699 0.000000 3.924683 3.564967 4.377975 4.063249 5.358407 5.928589 5.350655 6.019790 5.558453 4.252196 4.264088 5.144516 3.732387 5.125337 3.226313 4.067786 5.003559 5.588071 4.928694 3.965425 3.135323 4.151887 6.710609 6.453553 5.503525 7.346431 6.666783 6.403866 5.463553 7.286405 4.293341 1.523595 0.000000 4.427583 4.228979 5.355180 5.317334 6.687913 7.214171 6.782377 7.289988 6.461896 4.533621 4.079468 4.794540 3.316461 5.485000 4.209395 4.921756 5.602404 5.861184 4.705776 3.557689 2.944020 3.368431 7.313356 7.212068 6.306837 8.195125 6.668660 6.380598 5.555559 7.151752 5.274511 2.536652 1.497977 0.000000 5.044281 4.444195 5.633688 5.822537 7.212762 7.572514 7.435062 7.858286 6.610234 4.317156 3.611793 4.064165 2.981018 5.160367 5.230132 6.077215 6.725641 6.691431 5.511793 4.273524 3.562017 3.981268 8.106183 7.918507 6.917571 8.882037 7.152141 6.660630 5.774053 7.272320 6.513895 2.869425 2.486854 1.348739 0.000000 5.225891 4.037730 5.035650 5.315192 6.636204 6.802682 6.946011 7.366504 5.887687 3.688661 3.177545 3.500843 2.997596 4.305326 5.525312 6.569654 7.345020 7.259253 6.414832 5.203639 4.229340 5.124855 8.385361 7.983631 6.849399 8.846537 7.603838 6.926706 5.868558 7.477555 7.012179 2.448846 2.865157 2.426755 1.449895 0.000000 4.748356 3.251946 3.955076 4.112878 5.365668 5.484060 5.669233 6.161387 4.830080 3.167057 3.194372 3.728290 3.256925 3.672364 4.861204 6.009939 6.924287 6.995613 6.521747 5.419383 4.283110 5.594832 7.833688 7.277002 6.083669 8.045447 7.496211 6.815626 5.647050 7.451109 6.398124 1.455906 2.528029 2.848809 2.457750 1.362699 0.000000 5.312724 3.503195 3.901001 4.140645 5.229264 5.129490 5.611585 6.072405 4.570148 3.231202 3.479003 3.839629 3.847451 3.404201 5.518460 6.728172 7.675414 7.690707 7.404339 6.339120 5.144749 6.579226 8.315120 7.620649 6.375133 8.284286 8.080752 7.296155 6.068933 7.859626 7.110205 2.197878 3.509337 3.934622 3.443139 2.126974 1.086232 0.000000 6.092521 4.775670 5.735415 6.135610 7.407437 7.451676 7.777028 8.147455 6.444851 4.139784 3.491379 3.476503 3.486521 4.576575 6.560444 7.624360 8.366950 8.146101 7.261160 6.031462 5.091020 5.874529 9.259673 8.827991 7.670952 9.667568 8.295856 7.520746 6.473333 7.946450 8.092227 3.436008 3.946235 3.390211 2.188983 1.087278 2.122476 2.446633 0.000000 5.753877 5.301283 6.576146 6.852167 8.256662 8.610967 8.504805 8.866602 7.501035 5.008147 4.070146 4.320852 3.369335 5.838985 6.092880 6.851655 7.371603 7.189821 5.777713 4.534329 4.046408 4.006613 8.750935 8.658214 7.709577 9.656462 7.481276 6.997866 6.232300 7.508511 7.321592 3.949393 3.482289 2.123417 1.086322 2.190634 3.418126 4.309352 2.495134 0.000000 3.274906 3.445249 4.212518 3.810755 5.064009 5.801701 5.021646 5.578012 5.419342 4.403809 4.536742 5.526809 3.940950 5.330921 2.253389 2.987882 3.927361 4.680213 4.182008 3.412484 2.699494 3.796523 5.794450 5.630443 4.805272 6.543717 5.978601 5.877454 5.041182 6.847002 3.250846 2.155431 1.092389 2.148845 3.316136 3.810780 3.403705 4.318984 4.896732 4.221795 0.000000 4.748465 4.978832 6.144795 6.062343 7.411957 8.035092 7.446555 7.937930 7.270042 5.355574 4.819446 5.530197 3.910147 6.365502 4.426544 4.878799 5.398129 5.726349 4.293451 3.224113 3.017064 2.807139 7.376975 7.457241 6.695801 8.485880 6.628529 6.517118 5.871267 7.307251 5.193145 3.511526 2.220317 1.086613 2.120568 3.423030 3.935204 5.021098 4.297030 2.463410 2.487838 0.000000 4.894892 4.497748 5.093419 4.543377 5.682611 6.228582 5.478428 6.440542 6.276042 5.219296 5.281794 6.111151 4.792550 6.009910 3.840352 4.528468 5.552739 6.430527 5.766701 4.869989 4.168081 4.967133 7.496345 7.234537 6.319862 8.075493 7.666161 7.465790 6.537070 8.371096 4.487369 2.135330 1.105546 2.117362 3.059784 3.395359 3.027486 3.907786 4.405583 3.994038 1.752997 2.648337 0.000000 2.719898 1.442660 2.322844 2.514640 3.942717 4.384643 4.353403 4.505259 3.434108 2.259481 2.807444 3.790998 2.757335 3.051878 2.911393 4.147359 5.020191 5.056749 5.026078 4.163732 2.933259 4.727239 5.708843 5.141495 3.973858 5.934678 5.725532 5.166915 4.003266 5.966902 4.709205 1.252018 2.207513 3.044950 3.378114 3.026466 2.152740 2.698928 3.941710 4.368259 2.338151 3.902180 3.095741 0.000000 4.204576 2.964314 3.051088 2.513787 3.640957 3.973435 3.689426 4.524870 4.128188 3.745130 4.354715 5.192563 4.360123 4.234320 3.554157 4.674917 5.798833 6.362688 6.348520 5.513391 4.406602 5.966325 6.856853 6.212559 5.085232 6.867405 7.335565 6.874503 5.726939 7.712239 4.845493 1.090059 2.199436 3.482297 3.903399 3.370921 2.165166 2.499239 4.267362 4.988409 2.598822 4.384125 2.427384 1.779802 0.000000 C15H18O10Rh2 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 0 545.9654999999999 AuxInfo=1/0/N:11,5,10,35,36,34,37,33,32,2,3,9,4,44;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:;4*(2,3);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1,14.2;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCCC3C3C3C3HHHHHHH2H/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s33;s34;s33;s2s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2345470 0.1453448 0.1234888 1 -1553.80517408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 8.22D+02 1.60D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 5.30D+02 4.63D+00. 135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.14D+01 5.02D-01. 135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 9.36D-02 4.32D-02. 135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.12D-04 1.36D-03. 128 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.55D-07 4.89D-05. 51 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 4.61D-10 2.64D-06. 3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 5.53D-13 7.86D-08. 2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.19D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 859 with 138 vectors. Isotropic polarizability for W= 0.000000 282.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT23544.900S Mon Nov 8 01:48:05 2021 -19.18918 -19.16697 -19.16254 -19.16115 -19.16000 -19.15838 -19.15820 -19.15538 -19.15434 -19.13559 -10.31279 -10.31184 -10.30907 -10.30515 -10.30360 -10.23272 -10.23098 -10.22623 -10.22305 -10.21596 -10.21442 -10.20453 -10.20452 -10.20281 -10.19907 -3.15252 -3.09948 -1.95406 -1.95161 -1.94599 -1.90716 -1.90687 -1.88337 -1.10296 -1.08380 -1.07861 -1.07492 -1.07295 -1.01411 -1.00203 -0.99719 -0.99307 -0.99135 -0.87248 -0.81388 -0.77454 -0.77312 -0.74530 -0.69046 -0.64646 -0.62307 -0.61565 -0.60825 -0.59831 -0.59588 -0.58702 -0.54733 -0.53891 -0.52354 -0.50929 -0.50366 -0.49901 -0.49727 -0.49543 -0.49290 -0.48469 -0.47945 -0.47695 -0.47069 -0.46974 -0.46674 -0.45927 -0.45675 -0.44702 -0.44421 -0.43422 -0.43247 -0.42529 -0.42324 -0.41370 -0.41260 -0.39501 -0.38145 -0.36891 -0.36064 -0.35908 -0.35441 -0.35271 -0.35136 -0.34514 -0.33781 -0.32565 -0.32192 -0.32171 -0.31786 -0.31300 -0.31174 -0.30619 -0.30250 -0.29924 -0.29048 -0.28866 -0.27545 -0.26750 -0.26388 -0.26189 -0.24227 -0.21557 -0.21102 -0.21007 -0.20905 -0.11427 -0.06916 -0.06423 -0.04734 -0.02968 0.00467 0.00847 0.01155 0.01764 0.02403 0.03051 0.04285 0.04313 0.04643 0.05970 0.06768 0.07172 0.07957 0.09469 0.10331 0.11591 0.12661 0.12948 0.13180 0.13559 0.13814 0.14465 0.14890 0.15256 0.15553 0.15829 0.16538 0.17292 0.17569 0.17990 0.18694 0.20115 0.20558 0.21415 0.23903 0.24177 0.25275 0.25292 0.26242 0.26636 0.28126 0.29319 0.30198 0.30484 0.32337 0.32930 0.33584 0.34073 0.34850 0.35864 0.36076 0.36977 0.38046 0.38478 0.38619 0.39573 0.40669 0.42244 0.42796 0.44104 0.46307 0.47039 0.49124 0.49316 0.50518 0.51042 0.52442 0.53658 0.54063 0.54601 0.54728 0.56480 0.56980 0.57466 0.58033 0.58353 0.58637 0.59158 0.59352 0.59832 0.60587 0.61066 0.61224 0.61265 0.62860 0.63657 0.66173 0.66936 0.67822 0.68166 0.68511 0.69756 0.70519 0.70876 0.72147 0.73243 0.75863 0.77277 0.77862 0.78418 0.78585 0.78945 0.81093 0.81720 0.81962 0.82330 0.82379 0.82775 0.83234 0.83625 0.83826 0.84632 0.84850 0.85365 0.85519 0.85929 0.86312 0.87418 0.87625 0.88286 0.89118 0.89916 0.90532 0.91812 0.92303 0.93522 0.94916 0.95023 0.96352 0.96990 0.97325 0.97999 1.00200 1.01265 1.02491 1.04189 1.04758 1.05023 1.06004 1.07378 1.08179 1.08416 1.10055 1.10518 1.10920 1.11714 1.12481 1.13751 1.14270 1.15092 1.15857 1.16914 1.18232 1.19128 1.20222 1.20894 1.21076 1.23446 1.25253 1.25720 1.26929 1.29354 1.29498 1.29664 1.30418 1.31481 1.32163 1.32795 1.34653 1.36496 1.37374 1.39900 1.41407 1.41579 1.43200 1.43583 1.44636 1.45056 1.45673 1.46161 1.47402 1.47983 1.48335 1.48991 1.50393 1.51038 1.51699 1.54196 1.54845 1.56170 1.57002 1.58069 1.59566 1.61256 1.66140 1.66548 1.68706 1.69347 1.70398 1.70476 1.70766 1.71459 1.71793 1.72272 1.73190 1.74399 1.75049 1.75947 1.76391 1.77052 1.78575 1.80093 1.80673 1.80981 1.81075 1.83124 1.83555 1.84812 1.85698 1.86774 1.87058 1.87943 1.90073 1.90389 1.90752 1.93018 1.93971 1.95639 1.96212 1.96420 1.98813 1.99580 2.00138 2.01772 2.02557 2.03094 2.04617 2.07261 2.08633 2.09412 2.11260 2.11727 2.13423 2.14599 2.15361 2.15943 2.16797 2.17291 2.17508 2.18379 2.19378 2.19840 2.20371 2.20622 2.22205 2.22682 2.23466 2.25012 2.26390 2.27099 2.29814 2.30208 2.31428 2.31999 2.34927 2.35003 2.35481 2.35841 2.36576 2.38060 2.39939 2.41335 2.46579 2.47410 2.52088 2.53096 2.53303 2.54195 2.54723 2.56485 2.58294 2.61501 2.62434 2.63961 2.65287 2.67039 2.67667 2.67939 2.68088 2.68270 2.68917 2.70894 2.80161 2.85628 2.88136 2.88253 2.88676 2.89211 2.89336 2.89896 2.90513 2.90567 2.90981 2.94293 3.00381 3.04746 3.05242 3.05975 3.06792 3.11013 3.16755 3.19752 5.96110 11.18417 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 Rh C C O C H H H O C C H H H O C O Rh O C O H O C O H O C O H H C C C C C C H H H H H H H H 0.466096 -0.310825 0.640817 -0.437571 -0.217519 0.168405 0.162666 0.186762 -0.425930 -0.038347 -0.306022 0.154913 0.209947 0.171696 -0.458912 0.433685 -0.448781 0.498952 -0.445660 0.434189 -0.472285 0.135545 -0.454409 0.441161 -0.454069 0.146380 -0.455409 0.439465 -0.445839 0.144883 0.140197 -0.283567 -0.337461 -0.069167 -0.119811 -0.103155 -0.082540 0.152042 0.149288 0.140024 0.227106 0.145759 0.176541 0.197047 0.203715 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 10 11 15 16 17 18 19 20 21 23 24 25 27 28 29 32 33 34 35 36 37 Rh C C O C O C C O C O Rh O C O O C O O C O C C C C C C 0.466096 -0.310825 0.640817 -0.437571 0.300314 -0.425930 0.133348 0.058837 -0.458912 0.573882 -0.448781 0.498952 -0.445660 0.569734 -0.472285 -0.454409 0.587540 -0.454069 -0.455409 0.584347 -0.445839 0.117195 0.066186 0.076592 0.020213 0.046133 0.069502 0.00000 338.587 20.503 270.279 -7.168 4.672 237.912 649.915 -11.560 480.690 -40.982 34.027 422.460 -450.7688 -5.3586 -0.0004 0.0006 0.0008 3.6492 5.9985 31.5947 39.7863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -450.7687 31.5839 39.7735 51.3497 64.0271 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