Gaussian 16 GINC-C5-87 WTGUO wamser cis sm 631g ES64L-G16RevA.03 17-Aug-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 129 129 C1[X(C15H18O10Rh2)] C1[X(C15H18O10Rh2)] RB3LYP GenECP FTS # rb3lyp/genecp opt=(ts,noeigen,calcfc) em=gd3 freq 545.9654999999999 0 1 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=H_13_trans_chair_TS.log nprocshared=8 mem=20GB # rb3lyp/genecp opt=(ts,noeigen,calcfc) em=gd3 freq 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=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=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 wamser cis sm 631g Add virtual bond connecting atoms H44 and C2 Dist= 2.64D+00. 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 2.0918 2.0706 2.4704 2.0742 2.0674 2.0668 1.502 1.4555 1.3974 1.3489 1.218 1.4376 1.0926 1.0902 1.0932 1.3498 1.0881 1.0871 1.0856 1.2738 1.2597 1.0997 2.0685 2.0699 2.0602 2.0603 1.2587 1.275 1.0999 1.2612 1.2714 1.0994 1.2619 1.2712 1.0993 1.5213 1.4559 1.268 1.0891 1.4999 1.0943 1.1064 1.3485 1.0872 1.4528 1.0866 1.3619 1.0874 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 96.1399 93.2892 92.3237 89.842 87.4266 89.86 89.5401 87.5899 86.8082 86.6008 89.2563 90.7594 114.1446 118.0881 100.089 118.6243 99.7504 100.6273 110.5672 125.9242 123.4241 115.3507 109.957 105.3127 110.7824 110.6216 109.4074 110.7066 125.0313 115.5872 119.3155 121.0753 122.2196 116.6229 118.1066 128.4933 115.1408 116.3655 118.6091 87.3495 87.224 87.9614 88.1788 90.4345 89.4881 89.7407 89.9608 118.7796 128.5894 116.3336 115.0769 117.8121 117.9766 128.6053 116.2342 115.1605 118.6459 117.7163 128.6011 116.3045 115.0944 118.8962 116.6294 104.2437 114.5792 106.1305 115.4206 96.4999 114.2191 110.1134 107.5516 110.9507 108.2863 105.2518 121.5344 117.7488 120.6496 120.4739 120.8318 118.6847 121.6834 118.497 119.7996 120.4448 118.2394 121.1076 164.9023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 183.5664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9818 185.6128 175.5283 175.1854 179.1132 179.4592 179.9996 180.3927 179.8543 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 -79.8912 133.5653 25.6699 -170.1044 43.3521 -64.5433 9.896 -136.6475 115.4571 100.6496 -45.8939 -153.7893 -80.4273 -170.9044 9.1037 99.212 134.8157 44.3385 -135.6533 -45.545 26.0994 -64.3777 115.6304 -154.2613 178.0461 -1.0671 -88.6608 85.7585 -0.3493 0.431 -90.133 90.0127 -179.9617 90.3992 -0.1649 179.9809 -89.9935 -89.2515 -179.8155 0.3302 90.3558 179.7968 89.2327 -90.6216 -0.5959 -175.8816 87.9764 0.5462 -86.0827 0.7346 -0.663 0.2775 176.1622 -87.7114 -0.2632 86.2896 -178.3684 0.7105 88.3401 -86.0466 -84.2048 92.531 62.1468 -121.1174 170.023 -13.2413 156.9185 -26.0704 11.8866 -171.1023 -95.4936 81.5175 -162.6078 -45.7274 76.0628 168.56 -8.273 -60.3472 -179.5507 60.7119 179.9943 -3.4154 3.0861 179.6764 1.564 -178.6806 -1.0402 179.207 0.0638 87.2646 -87.9191 -0.1669 -87.4922 88.0223 -0.5102 86.8558 -88.6892 0.6848 -86.546 88.6464 0.7248 -179.4146 -0.9201 179.2179 0.4851 -179.4998 -0.0811 179.9039 -0.3349 179.5976 -0.3972 179.6696 -26.2146 -151.8248 93.992 90.3966 -35.2136 -149.3968 -165.4488 68.941 -45.2422 20.6886 -164.497 -94.8764 79.938 159.5825 -25.603 -147.6068 -23.9097 94.9518 17.1459 -165.8169 142.3147 -40.6481 -102.6492 74.388 -1.162 177.7015 -178.1141 0.7494 -6.2714 172.1018 174.841 -6.7857 -4.19 -178.854 177.4575 2.7936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03050 0.00032 0.00108 0.00188 0.00281 0.00365 0.00600 0.00644 0.00740 0.00775 0.00854 0.00862 0.00868 0.00957 0.01221 0.01273 0.01312 0.01577 0.01713 0.01812 0.01848 0.02076 0.02429 0.02581 0.02772 0.02889 0.02953 0.03214 0.03309 0.03422 0.03658 0.03930 0.04052 0.04325 0.04719 0.04885 0.05254 0.05559 0.05725 0.05756 0.05846 0.06009 0.06308 0.06510 0.06642 0.07102 0.07330 0.07702 0.07975 0.08054 0.08241 0.08472 0.08690 0.08870 0.09694 0.09805 0.10002 0.10160 0.10988 0.11047 0.11087 0.11334 0.11424 0.11516 0.12014 0.12378 0.12480 0.12538 0.12653 0.12980 0.13288 0.13782 0.14190 0.14259 0.14317 0.14366 0.14689 0.16274 0.18555 0.18711 0.18958 0.19118 0.20030 0.20620 0.20870 0.20975 0.21081 0.21543 0.22577 0.23421 0.24373 0.27277 0.27822 0.28724 0.31639 0.32440 0.33162 0.33271 0.33327 0.33350 0.33455 0.34362 0.34396 0.34661 0.35077 0.35506 0.35720 0.35949 0.36054 0.36140 0.36258 0.36283 0.36561 0.36712 0.37204 0.38567 0.46580 0.51439 0.51541 0.51879 0.52166 0.55239 0.55811 0.58061 0.59174 0.62326 0.62548 0.63428 0.84704 1.929428822e-09 -3.96353941e-08 Linear search 1 2 0.00029269 0.00000047 0.00000018 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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2.12653 2.03737 2.05888 2.24836 2.00401 2.03081 2.07117 1.51842 1.51260 1.52143 1.52402 1.57546 1.56176 1.56417 1.57114 2.07606 2.25008 2.03039 2.00270 2.05158 2.06730 2.25155 2.02746 2.00417 2.05923 2.06302 2.25156 2.02823 2.00339 2.06344 2.03582 1.79762 2.00673 1.82443 2.02765 1.70610 1.97813 1.91655 1.88133 1.94035 1.89324 1.84854 2.11725 2.05756 2.10713 2.10503 2.10879 2.06930 2.12002 2.06934 2.09355 2.08986 2.06755 2.11757 2.89269 3.18429 3.23271 3.22369 3.04244 3.03404 3.14862 3.13318 3.14083 3.14541 3.14033 -1.35700 2.30750 0.45494 -2.93281 0.73169 -1.12087 0.20955 -2.40914 2.02148 1.79301 -0.82567 -2.67824 -1.36553 -2.94303 0.19773 1.77193 2.31686 0.73935 -2.40307 -0.82887 0.45840 -1.11910 2.02166 -2.68733 3.13952 -0.00910 -1.54327 1.51646 0.00409 0.00084 -1.57769 1.56517 3.13862 1.57570 -0.00283 3.14002 -1.56971 -1.56315 3.14150 0.00117 1.57462 3.13465 1.55612 -1.58421 -0.01076 -3.08792 1.53868 0.01099 -1.51208 0.01877 -0.00963 0.01329 3.10146 -1.52560 0.00257 1.52456 -3.13496 0.01330 1.54822 -1.51127 -1.46219 1.61778 1.15374 -2.04947 3.02296 -0.18025 2.85938 -0.38045 0.26905 -2.97079 -1.59203 1.45132 -2.90061 -0.87350 1.26235 2.89376 -0.18776 -1.05259 -3.13152 1.05849 3.11100 -0.08720 0.07143 -3.12677 0.01940 -3.12653 -0.01848 3.12751 0.00728 1.51956 -1.51456 -0.00453 -1.52259 1.51979 -0.00537 1.51343 -1.52932 0.01197 -1.50088 1.53333 0.01635 -3.12948 -0.01962 3.12615 0.00995 -3.13275 -0.00847 3.13422 -0.00507 3.13504 -0.00818 3.13488 -0.53582 -2.71746 1.55964 1.45077 -0.73087 -2.73696 -2.99837 1.10318 -0.90291 0.42693 -2.85013 -1.54447 1.46167 2.88133 -0.39573 -2.53733 -0.40171 1.68716 0.34661 -2.84815 2.51537 -0.67939 -1.74206 1.34637 -0.02507 3.10360 -3.11200 0.01667 -0.12251 2.99354 3.03172 -0.13542 -0.09116 -3.09331 3.07633 0.07417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.001467 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.885298e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.0714 2.0828 2.4822 2.0841 2.0787 2.075 1.4961 1.4456 1.417 1.3471 1.2173 1.4381 1.0931 1.0902 1.0936 1.3516 1.0873 1.087 1.0859 1.2742 1.2575 1.101 2.0877 2.0914 2.0794 2.0787 1.2565 1.2755 1.1014 1.2596 1.2718 1.1008 1.2601 1.2716 1.1007 1.5192 1.4544 1.2472 1.0881 1.4991 1.0921 1.106 1.3486 1.0867 1.4536 1.0866 1.3634 1.0872 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 94.9064 91.6776 93.0261 90.3134 87.5378 90.1424 89.4988 87.9096 87.3892 87.2393 89.2214 90.7089 114.1373 119.0396 97.9145 119.5209 99.1896 100.0076 109.7702 126.1029 124.027 115.1256 109.5856 105.3855 110.8342 110.6728 109.494 110.8085 123.7651 115.9737 120.0221 121.3519 121.8414 116.7322 117.9642 128.8218 114.8211 116.3566 118.6695 86.9988 86.666 87.1715 87.3193 90.2657 89.4825 89.6213 90.0197 118.9493 128.9204 116.333 114.7462 117.547 118.448 129.0045 116.1649 114.8306 117.985 118.2027 129.0051 116.209 114.7858 118.2261 116.644 102.991 114.9773 104.5262 116.1778 97.7606 113.3368 109.8099 107.7923 111.1755 108.4747 105.9141 121.309 117.8903 120.7296 120.6097 120.8243 118.562 121.4675 118.5646 119.9518 119.7392 118.4624 121.3281 165.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 182.4442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.2198 184.7036 174.3181 173.8375 180.4025 179.5173 179.9567 180.2181 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 -77.7421 132.2169 26.0842 -168.0291 41.9299 -64.2028 12.0142 -138.0268 115.8405 102.7406 -47.3003 -153.4331 -78.2395 -168.6222 11.3294 101.5242 132.7434 42.3607 -137.6878 -47.4929 26.2737 -64.1091 115.8425 -153.9626 179.8918 -0.5107 -88.4123 86.8975 0.2553 0.0392 -90.4024 89.6688 179.8211 90.2717 -0.1698 179.9013 -89.9463 -89.571 179.9875 0.0586 90.2109 179.5926 89.151 -90.7778 -0.6255 -176.9173 88.1699 0.639 -86.6266 1.0956 -0.5347 0.7808 177.7129 -87.4002 0.1578 87.3616 -179.6093 0.7727 88.7173 -86.579 -83.7754 92.6941 66.1096 -117.4209 173.2016 -10.3289 163.8505 -21.7837 15.4319 -170.2023 -91.2038 83.162 -166.0756 -49.9261 72.4454 165.7985 -10.7598 -60.3142 -179.428 60.6419 178.2416 -4.9999 4.0924 -179.1492 1.1058 -179.1429 -1.0643 179.1876 0.4275 87.075 -86.7671 -0.2509 -87.229 87.0859 -0.2988 86.7218 -87.6138 0.6958 -85.9843 87.8632 0.9331 -179.3096 -1.1296 179.1099 0.5667 -179.4971 -0.4923 179.5708 -0.2955 179.6194 -0.4746 179.6094 -30.7078 -155.7069 89.3523 83.1046 -41.8945 -156.8354 -171.8048 63.1961 -51.7448 24.4664 -163.296 -88.4763 83.7612 165.0958 -22.6666 -145.5073 -23.1498 96.5365 19.8642 -163.1812 144.1243 -38.9211 -99.8066 77.148 -1.4363 177.8232 -178.3049 0.9546 -7.0224 171.5161 173.7016 -7.7599 -5.2222 -177.2318 176.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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: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 2.091756 0.000000 3.033425 1.501991 0.000000 3.573363 2.345023 1.348929 0.000000 4.701970 3.668381 2.355148 1.437559 0.000000 4.594130 3.953429 2.646614 2.081440 1.092553 0.000000 5.260170 4.355910 3.234064 2.020620 1.090207 1.794778 0.000000 5.430752 4.092486 2.661961 2.092095 1.093190 1.783949 1.796224 0.000000 3.771045 2.426107 1.217952 2.261188 2.655607 2.693263 3.713457 2.609871 0.000000 3.059550 1.455500 2.543436 2.977474 4.383549 4.942974 4.864928 4.714352 3.521084 0.000000 4.326338 2.489160 2.968101 3.122860 4.356844 5.149155 4.729093 4.462850 3.840485 1.349796 0.000000 5.143231 3.471282 4.051897 4.098505 5.288921 6.142169 5.531339 5.369181 4.914549 2.125722 1.087145 0.000000 4.767867 2.778261 2.668295 2.695013 3.686166 4.568123 4.087975 3.596343 3.373811 2.136086 1.085559 1.848789 0.000000 3.095939 2.161112 3.500554 3.923332 5.355886 5.854475 5.774265 5.765745 4.463661 1.088097 2.108108 2.444281 3.089395 0.000000 2.070638 3.096690 3.700989 4.694891 5.561836 5.206530 6.377709 6.066727 3.796182 4.303752 5.505595 6.400451 5.801948 4.423495 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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 0.487468 -0.322692 0.629098 -0.423854 -0.214762 0.184986 0.165644 0.164437 -0.455868 -0.012101 -0.301862 0.161300 0.166689 0.187631 -0.471362 0.438731 -0.452728 0.495776 -0.449744 0.435864 -0.475205 0.140194 -0.457503 0.441467 -0.460329 0.142438 -0.457600 0.439826 -0.451454 0.144826 0.142235 -0.260814 -0.344223 -0.092693 -0.110265 -0.103616 -0.090048 0.168766 0.148786 0.141019 0.226181 0.150688 0.183699 0.189187 0.231786 -0.00000 -8.1309 -0.5089 1.1027 8.2211 -175.4236 -161.5147 -175.4972 9.3668 -5.5914 1.3198 -4.6117 9.2971 -4.6854 9.3668 -5.5914 1.3198 16.2118 33.7613 6.7265 33.0326 3.9651 34.6339 61.6398 -14.5528 -1.1858 -5.9850 -6838.8767 -3010.7846 -1644.6309 -73.9925 -158.8034 -88.7991 -74.0832 -5.8169 44.4596 -1724.6880 -1484.6798 -846.7174 -8.2927 -30.5860 18.8722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2.071353 0.000000 3.010552 1.496127 0.000000 3.534630 2.327301 1.347050 0.000000 4.634692 3.647185 2.351129 1.438113 0.000000 4.493470 3.910826 2.636590 2.077697 1.093059 0.000000 5.195259 4.335154 3.231508 2.022002 1.090152 1.795704 0.000000 5.374136 4.087132 2.658017 2.093494 1.093558 1.785617 1.797584 0.000000 3.752486 2.422045 1.217253 2.265249 2.663759 2.711547 3.720697 2.604712 0.000000 3.047484 1.445578 2.541547 2.999152 4.410361 4.941686 4.903485 4.755537 3.499803 0.000000 4.324962 2.467441 2.957272 3.198949 4.450075 5.209199 4.862687 4.552356 3.777186 1.351577 0.000000 5.158311 3.455081 4.040980 4.175790 5.390646 6.212160 5.683065 5.463985 4.846531 2.130066 1.087016 0.000000 4.754127 2.743698 2.644824 2.801161 3.818874 4.661022 4.276414 3.715492 3.278298 2.134143 1.085906 1.850063 0.000000 3.084842 2.156109 3.496973 3.926602 5.361956 5.829461 5.787207 5.793547 4.448915 1.087342 2.116525 2.462118 3.093155 0.000000 2.082843 3.060512 3.626917 4.615356 5.440263 5.049847 6.266044 5.941347 3.707726 4.258879 5.417884 6.324995 5.674759 4.409264 0.000000 2.907011 4.282061 4.823213 5.716565 6.434455 5.902573 7.216439 6.991192 4.852639 5.440982 6.648820 7.526157 6.938339 5.468031 1.274179 0.000000 3.158626 4.945373 5.579358 6.274058 6.996277 6.431528 7.645966 7.690981 5.785285 6.020273 7.305588 8.133139 7.681716 5.907439 2.283393 1.257526 0.000000 2.482174 4.552472 5.351648 5.670823 6.523205 6.121963 6.920123 7.406033 5.963888 5.384191 6.695672 7.418649 7.194711 5.131612 3.170995 2.908389 2.087666 0.000000 3.151375 4.891674 6.103244 6.616212 7.742368 7.546617 8.189246 8.521154 6.769460 5.299102 6.635187 7.140325 7.374275 4.680480 3.729340 3.556572 2.961860 2.091354 0.000000 2.903317 4.209527 5.572794 6.189749 7.440635 7.388979 7.938157 8.121374 6.262884 4.398160 5.697514 6.127681 6.508623 3.678655 3.555943 3.743278 3.561601 2.914840 1.256469 0.000000 2.084150 2.981098 4.393111 5.074440 6.372482 6.409878 6.920741 6.982909 5.108806 3.170432 4.481928 4.994344 5.257014 2.558472 2.950168 3.562609 3.741792 3.182369 2.284543 1.275464 0.000000 3.924708 4.960024 6.392096 7.048186 8.355004 8.371126 8.852750 8.983545 7.068227 4.909411 6.115222 6.387692 7.012101 4.046065 4.438698 4.598316 4.450675 3.941923 2.004864 1.101383 2.003978 0.000000 3.158454 4.917040 5.141297 5.190991 5.609690 4.966792 5.919526 6.554407 5.617357 6.019462 7.168932 8.038416 7.392488 6.110274 3.719980 3.524619 2.933257 2.079437 4.164760 4.846813 4.754903 5.924988 0.000000 2.901654 4.235295 4.159639 4.123345 4.399299 3.712811 4.748998 5.333086 4.591843 5.434986 6.454000 7.392387 6.525805 5.737426 3.528191 3.691113 3.521218 2.899324 4.839962 5.252601 4.847083 6.353906 1.259602 0.000000 2.078697 3.010994 2.903305 2.977761 3.477678 2.962448 3.978890 4.367734 3.433424 4.256483 5.231183 6.202536 5.275026 4.677130 2.929756 3.524345 3.712641 3.164191 4.740883 4.841962 4.159340 5.915639 2.284873 1.271820 0.000000 3.921261 4.988556 4.615470 4.407986 4.323477 3.482987 4.579382 5.237615 4.913599 6.210418 7.102289 8.067638 7.033863 6.625201 4.398304 4.528462 4.397772 3.926150 5.918387 6.353273 5.919233 7.454560 2.005254 1.100755 2.001244 0.000000 3.162227 4.877954 5.715356 5.609545 6.521401 6.345198 6.611501 7.516812 6.633040 5.319224 6.505488 7.055827 7.090642 4.958474 4.748994 4.843364 4.161271 2.078733 2.938949 3.537070 3.737999 4.414106 2.940777 3.541094 3.728372 4.426410 0.000000 2.901484 4.172653 5.016018 4.765413 5.775200 5.790231 5.791385 6.751022 6.066267 4.408791 5.487772 5.984265 6.082997 4.089414 4.840981 5.248952 4.836863 2.895649 3.515584 3.692440 3.536405 4.530918 3.541253 3.724429 3.549553 4.576395 1.260093 0.000000 2.075034 2.939946 3.831406 3.666368 4.823943 4.950021 4.964035 5.721883 4.925787 3.177886 4.268453 4.851349 4.839184 3.001648 4.153527 4.838253 4.738163 3.157657 3.692811 3.508289 2.920944 4.378231 3.731330 3.556429 2.955245 4.438907 2.285124 1.271601 0.000000 3.919585 4.909859 5.694515 5.242768 6.206699 6.334943 6.042503 7.191151 6.814362 4.916984 5.830387 6.185700 6.440555 4.566171 5.912907 6.349540 5.915329 3.923582 4.395735 4.532729 4.407155 5.233718 4.425490 4.572590 4.425889 5.293275 2.006089 1.100672 2.000491 0.000000 3.926847 5.044391 5.453178 6.451747 7.064527 6.476136 7.922944 7.507359 5.255716 6.217593 7.352024 8.240649 7.571890 6.294243 2.003415 1.101039 2.005754 3.936179 4.446709 4.597931 4.443223 5.324232 4.400992 4.528228 4.393400 5.227133 5.921316 6.349895 5.911381 7.450454 0.000000 3.741712 2.643699 3.146175 4.451424 5.425386 5.529295 6.364177 5.439936 2.975518 3.183459 3.761197 4.545527 3.900034 3.606089 3.103836 4.221432 5.303351 5.843709 5.726299 4.875405 3.783226 5.326759 6.466576 5.915801 4.824524 6.648716 6.829558 6.405607 5.292125 7.264108 4.458134 0.000000 3.970237 3.455178 4.374110 5.609978 6.712343 6.774181 7.591986 6.847974 4.387151 3.750786 4.528490 5.108997 4.958575 3.730431 3.211612 4.063095 5.029395 5.664993 5.053737 4.106690 3.253880 4.319530 6.728402 6.449824 5.499497 7.325184 6.759763 6.484501 5.523924 7.368640 4.256904 1.519180 0.000000 4.678581 3.957243 5.066192 6.156378 7.395899 7.642159 8.170317 7.517345 5.292105 3.677461 4.267861 4.536180 4.903867 3.395415 4.449483 5.302433 6.103386 6.395049 5.417799 4.264102 3.457812 4.168822 7.667905 7.428065 6.427053 8.354437 7.152305 6.738316 5.784723 7.477178 5.610027 2.521813 1.499103 0.000000 5.340741 4.123964 5.065210 6.060018 7.277239 7.693974 8.007107 7.261474 5.298969 3.517660 3.666361 3.745139 4.242038 3.402764 5.356755 6.359235 7.203515 7.332752 6.476442 5.284760 4.337364 5.205020 8.448920 8.056538 6.939326 8.916044 7.858139 7.253323 6.190270 7.874219 6.696349 2.846021 2.483420 1.348644 0.000000 5.438853 3.816816 4.353574 5.361459 6.418092 6.888935 7.197026 6.225772 4.398805 3.363562 3.171992 3.437691 3.388587 3.694386 5.394507 6.526166 7.498304 7.687787 7.203864 6.098081 4.981494 6.235168 8.469860 7.876834 6.676314 8.606197 8.228296 7.539515 6.355243 8.163740 6.819808 2.437491 2.868138 2.434784 1.453593 0.000000 4.800573 3.180110 3.425402 4.594145 5.513028 5.847718 6.408582 5.297688 3.218085 3.258644 3.280794 3.922368 3.237886 3.838906 4.493066 5.653898 6.719561 7.087153 6.926290 5.966220 4.798665 6.313778 7.625704 6.946938 5.756506 7.598282 7.822746 7.213299 6.006708 7.941371 5.886552 1.454399 2.530783 2.855562 2.457810 1.363389 0.000000 5.278197 3.514355 3.284434 4.369736 5.053507 5.420939 5.975627 4.649633 2.825593 3.721569 3.500621 4.210261 3.106376 4.504784 4.968570 6.147442 7.248376 7.627841 7.709327 6.824542 5.620072 7.263376 7.895526 7.074944 5.867961 7.588525 8.333326 7.679422 6.440155 8.379838 6.340946 2.190204 3.503219 3.940627 3.450886 2.138855 1.085106 0.000000 6.341666 4.562789 4.923251 5.785041 6.755835 7.344172 7.471413 6.436016 4.950210 3.942185 3.373840 3.418808 3.437367 4.335251 6.411056 7.570432 8.544484 8.656450 8.193644 7.068548 5.939449 7.172292 9.364284 8.701090 7.466071 9.375022 9.064156 8.283037 7.075176 8.818170 7.863096 3.429415 3.947330 3.395273 2.192316 1.087208 2.126259 2.471406 0.000000 6.126165 4.925377 5.913944 6.787064 8.041594 8.542160 8.690162 8.024165 6.241437 4.068028 4.045674 3.823247 4.711728 3.795775 6.324967 7.298254 8.062943 8.045871 7.015348 5.776068 4.928945 5.532128 9.265439 8.911757 7.798422 9.793087 8.391837 7.731899 6.719572 8.244923 7.672129 3.924578 3.479361 2.121645 1.086610 2.191801 3.417254 4.319561 2.496305 0.000000 3.291444 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8.387496 4.259973 2.134936 1.105992 2.126339 3.056856 3.383320 3.010780 3.881045 4.386685 3.995965 1.754542 2.671056 0.000000 2.665853 1.417023 2.218896 3.439359 4.567491 4.709433 5.422946 4.778339 2.483773 2.193078 3.040395 3.942824 3.278169 2.697852 2.649642 3.897677 4.818566 4.975375 5.034827 4.235130 3.030203 4.847285 5.540628 4.955408 3.803278 5.729305 5.742756 5.232968 4.083333 6.068231 4.422549 1.247174 2.171449 2.949263 3.266169 2.958691 2.140245 2.708430 3.886362 4.243420 2.319724 3.803404 3.083493 0.000000 3.840747 3.004825 3.123612 4.469063 5.216886 5.133163 6.234388 5.205352 2.614262 3.903823 4.505103 5.397795 4.464448 4.426723 2.757161 3.796456 4.981805 5.789787 5.973473 5.309882 4.296133 5.885837 6.149474 5.542533 4.532325 6.172950 6.984705 6.673749 5.608093 7.598129 3.873665 1.088148 2.210891 3.488996 3.903683 3.377189 2.166956 2.480864 4.278719 4.987636 2.575166 4.392527 2.482405 1.762391 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2494360 0.1360365 0.1149079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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= 0. 132 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 1.92D-01 1.58D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 8.77D-02 5.77D-02. 132 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 9.97D-04 5.09D-03. 132 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 7.61D-06 5.14D-04. 132 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.10D-08 2.20D-05. 125 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 4.12D-11 8.60D-07. 51 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 5.80D-14 3.03D-08. 1 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 5.63D-17 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 837 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.002531660 0.000895856 -0.000089095 -0.002851053 0.001004305 0.001125383 0.000482369 0.000078440 -0.001013671 0.000301735 -0.001885389 0.000937041 0.000236182 -0.000367221 0.000337267 0.000226375 -0.000325601 -0.000357351 0.000062681 0.000019302 0.000031621 -0.000273768 -0.000017790 -0.000293434 -0.000200222 -0.001311356 0.000576002 0.001100754 -0.000810414 -0.000733631 0.000069260 -0.000168242 -0.000806075 -0.000021752 -0.000179438 -0.000156623 0.000180940 0.000034861 -0.000470527 0.000171121 -0.000428906 -0.000683241 -0.002262221 -0.001604190 -0.003176607 0.000773714 0.000415935 0.002094005 -0.002296288 -0.001404176 -0.003935960 0.005750137 -0.001935573 -0.000716191 -0.002587499 -0.003668711 0.001987373 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-1553.80664483 PT52412.800S 2021-08-17T07:25:05.000 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 0.487468 -0.322692 0.629098 -0.423854 0.300306 -0.455868 0.175530 0.026127 -0.471362 0.580966 -0.452728 0.495776 -0.449744 0.576058 -0.475205 -0.457503 0.583906 -0.460329 -0.457600 0.584652 -0.451454 0.160159 0.065658 0.057995 0.030754 0.045170 0.078718 -0.00000 -19.18739 -19.16495 -19.16283 -19.15919 -19.15891 -19.15852 -19.15731 -19.15419 -19.15373 -19.13413 -10.31474 -10.31057 -10.30854 -10.30458 -10.30363 -10.23413 -10.23018 -10.22463 -10.22215 -10.21566 -10.21329 -10.21182 -10.20810 -10.20567 -10.20363 -3.15251 -3.09611 -1.95381 -1.95143 -1.94660 -1.90418 -1.90380 -1.87955 -1.10184 -1.08170 -1.07726 -1.07388 -1.07234 -1.01338 -1.00000 -0.99598 -0.99207 -0.99095 -0.87268 -0.82357 -0.77402 -0.77195 -0.74243 -0.69291 -0.64325 -0.62053 -0.61412 -0.60734 -0.60564 -0.59612 -0.59478 -0.55387 -0.53620 -0.51622 -0.50861 -0.50233 -0.49819 -0.49515 -0.49292 -0.48930 -0.48383 -0.48197 -0.47601 -0.47296 -0.46901 -0.46496 -0.46339 -0.45719 -0.45437 -0.44496 -0.43336 -0.43151 -0.43085 -0.42110 -0.41282 -0.40553 -0.39480 -0.38798 -0.36677 -0.35948 -0.35595 -0.35356 -0.35235 -0.35222 -0.34587 -0.33640 -0.32323 -0.32111 -0.32014 -0.31781 -0.31194 -0.31053 -0.30425 -0.30202 -0.29980 -0.29403 -0.28896 -0.27926 -0.26869 -0.26276 -0.26215 -0.24406 -0.21501 -0.20945 -0.20711 -0.20652 -0.11187 -0.06367 -0.06202 -0.04698 -0.02866 0.00683 0.00743 0.01071 0.01741 0.02505 0.03192 0.03834 0.04151 0.04415 0.05819 0.06400 0.06715 0.06932 0.09602 0.10423 0.12045 0.12879 0.13192 0.13479 0.13621 0.14171 0.14398 0.14836 0.15062 0.15381 0.15843 0.16286 0.16901 0.17324 0.18003 0.19052 0.20076 0.21248 0.21800 0.22423 0.24380 0.24973 0.26074 0.26646 0.27454 0.27520 0.30017 0.30568 0.30741 0.31787 0.32536 0.32941 0.34022 0.34084 0.35202 0.35855 0.36668 0.38152 0.38446 0.39819 0.40400 0.41126 0.41818 0.43321 0.44679 0.45860 0.47374 0.48684 0.48971 0.50247 0.51075 0.51873 0.52963 0.54001 0.54216 0.54923 0.56278 0.56525 0.57024 0.57657 0.58308 0.58343 0.59249 0.59694 0.60107 0.60424 0.60803 0.61193 0.61638 0.62220 0.63088 0.64565 0.65938 0.66516 0.68162 0.69620 0.70069 0.70310 0.71477 0.72214 0.73775 0.75154 0.76222 0.77007 0.77144 0.78488 0.80126 0.80919 0.81803 0.82091 0.82156 0.82697 0.83207 0.83459 0.83883 0.84095 0.84317 0.84673 0.85137 0.85430 0.86181 0.86393 0.86604 0.87810 0.88023 0.88429 0.90269 0.90874 0.92235 0.93470 0.93998 0.95158 0.95919 0.96331 0.98123 0.98327 0.99294 0.99692 1.00840 1.01691 1.03440 1.03950 1.04054 1.05022 1.05467 1.07245 1.07731 1.08231 1.09484 1.10842 1.11294 1.12743 1.13352 1.14565 1.15134 1.16429 1.16997 1.17606 1.19330 1.19771 1.21451 1.22018 1.22384 1.24048 1.25166 1.26660 1.27265 1.28276 1.29121 1.29958 1.30820 1.31737 1.32810 1.34479 1.34808 1.36834 1.39305 1.39421 1.41758 1.43089 1.43636 1.44903 1.45362 1.45863 1.46313 1.47377 1.47850 1.48190 1.48497 1.50266 1.51408 1.51808 1.52816 1.54700 1.55459 1.57243 1.57465 1.58077 1.60351 1.62743 1.67001 1.68831 1.68968 1.69498 1.70747 1.70892 1.71146 1.71297 1.72066 1.72850 1.74566 1.74896 1.76032 1.76638 1.76997 1.78522 1.79385 1.80213 1.80664 1.81236 1.82336 1.83540 1.84882 1.85704 1.86873 1.87041 1.88556 1.89942 1.90165 1.91472 1.92229 1.94732 1.95360 1.95560 1.96235 1.97968 1.99416 1.99979 2.02476 2.02835 2.03558 2.04013 2.05751 2.08032 2.10411 2.11030 2.11356 2.13429 2.14065 2.15053 2.15685 2.16112 2.16194 2.17548 2.18027 2.18611 2.19743 2.20221 2.20655 2.21939 2.22640 2.23300 2.24061 2.25279 2.26577 2.29240 2.30827 2.31820 2.33396 2.34737 2.35367 2.35593 2.36390 2.36466 2.37649 2.40896 2.42435 2.47935 2.51790 2.53038 2.53243 2.53558 2.54561 2.54633 2.55614 2.57498 2.59319 2.61111 2.63909 2.65321 2.66807 2.67603 2.67830 2.68088 2.68622 2.72085 2.72476 2.76999 2.86634 2.88362 2.88651 2.88990 2.89307 2.89584 2.89823 2.90011 2.90540 2.91108 2.94368 3.00723 3.04738 3.05145 3.05766 3.06968 3.10059 3.15771 3.18998 5.99710 11.71664 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 0.460040 -0.317388 0.628115 -0.422002 -0.215980 0.186519 0.166233 0.165587 -0.453105 -0.007368 -0.305143 0.163238 0.170282 0.190958 -0.468183 0.438013 -0.448311 0.490313 -0.444895 0.435024 -0.473381 0.138571 -0.453723 0.441995 -0.458242 0.141487 -0.453954 0.440563 -0.449319 0.144124 0.141844 -0.265686 -0.334630 -0.090632 -0.110166 -0.107007 -0.087753 0.167376 0.148310 0.139299 0.220836 0.149495 0.179444 0.190388 0.228816 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 726.675 -20.240 436.979 -15.394 29.647 384.860 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9746 -0.5326 1.0947 8.0670 -176.3983 -162.7835 -175.5916 9.1960 -5.7312 0.8408 -4.8072 8.8076 -4.0004 9.1960 -5.7312 0.8408 22.2103 39.3484 5.7981 37.0313 7.7594 36.1943 58.3096 -15.3599 0.0142 -4.5941 -6509.2522 -3031.8832 -1648.1323 -94.7771 -158.5934 -94.5725 -70.7484 1.1094 38.6986 -1690.6581 -1418.0901 -856.6006 -8.2415 -30.9006 25.7576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1553.8066448 2.64E-9 3.6E-6 -3.3442583,6.2891274,-2.9448691,6.9498238,-4.3949295,0.4700991 C01 [X(C15H18O10Rh2)] -3.1382909 -0.1357061 0.4535546 0.000001408 0.000001292 -0.000000647 -0.000001697 0.000003975 0.000023076 0.000000002 -0.000003392 -0.000008215 -0.000000292 0.000000615 -0.000000499 -0.000000141 0.000000219 -0.000001071 0.000000161 -0.000000350 -0.000001002 0.000000125 0.000000108 -0.000001319 0.000000129 -0.000000150 -0.000001351 0.000000546 -0.000004097 0.000000058 0.000000500 -0.000002853 -0.000003427 -0.000001076 0.000000570 0.000000418 -0.000000327 0.000000955 -0.000000571 -0.000000273 0.000000086 -0.000001510 -0.000000508 0.000000301 -0.000000251 0.000007012 -0.000000099 -0.000000082 0.000000708 0.000000132 -0.000000566 0.000001759 0.000001524 0.000000787 0.000000319 -0.000001783 -0.000000000 0.000000101 0.000000973 0.000001070 -0.000000034 -0.000000107 0.000002008 0.000002109 0.000002094 0.000004574 -0.000000634 0.000000129 0.000001134 0.000001186 -0.000000678 0.000002261 0.000000447 0.000000449 0.000000299 -0.000000845 -0.000001354 -0.000001563 0.000000368 -0.000000244 0.000000170 0.000000116 -0.000001285 0.000000556 -0.000000522 0.000000672 0.000001319 -0.000000519 0.000002260 -0.000000550 -0.000000805 0.000000846 0.000000657 0.000000578 -0.000001056 0.000000909 -0.000012444 -0.000003655 0.000003080 -0.000003628 -0.000005425 -0.000003249 0.000000475 0.000000973 0.000000598 0.000000411 0.000000125 0.000000224 -0.000000846 0.000000385 0.000000254 -0.000000215 -0.000002936 -0.000004316 0.000000018 -0.000000234 -0.000000765 -0.000000095 -0.000000066 -0.000001017 -0.000000397 0.000000401 -0.000000153 -0.000008500 -0.000002007 0.000001552 -0.000000439 -0.000000035 0.000000095 0.000000623 -0.000000994 0.000000508 0.000016270 0.000013540 -0.000012125 -0.000001134 0.000000177 -0.000001355 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-C5-87 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 2.0714 2.0828 2.4822 2.0841 2.0787 2.075 1.4961 1.4456 1.417 1.3471 1.2173 1.4381 1.0931 1.0902 1.0936 1.3516 1.0873 1.087 1.0859 1.2742 1.2575 1.101 2.0877 2.0914 2.0794 2.0787 1.2565 1.2755 1.1014 1.2596 1.2718 1.1008 1.2601 1.2716 1.1007 1.5192 1.4544 1.2472 1.0881 1.4991 1.0921 1.106 1.3486 1.0867 1.4536 1.0866 1.3634 1.0872 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 94.9064 91.6776 93.0261 90.3134 87.5378 90.1424 89.4988 87.9096 87.3892 87.2393 89.2214 90.7089 114.1373 119.0396 97.9145 119.5209 99.1896 100.0076 109.7702 126.1029 124.027 115.1256 109.5856 105.3855 110.8342 110.6728 109.494 110.8085 123.7651 115.9737 120.0221 121.3519 121.8414 116.7322 117.9642 128.8218 114.8211 116.3566 118.6695 86.9988 86.666 87.1715 87.3193 90.2657 89.4825 89.6213 90.0197 118.9493 128.9204 116.333 114.7462 117.547 118.448 129.0045 116.1649 114.8306 117.985 118.2027 129.0051 116.209 114.7858 118.2261 116.644 102.991 114.9773 104.5262 116.1778 97.7606 113.3368 109.8099 107.7923 111.1755 108.4747 105.9141 121.309 117.8903 120.7296 120.6097 120.8243 118.562 121.4675 118.5646 119.9518 119.7392 118.4624 121.3281 165.7469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 182.4442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.2198 184.7036 174.3181 173.8375 180.4025 179.5173 179.9567 180.2181 179.9288 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 -77.7421 132.2169 26.0842 -168.0291 41.9299 -64.2028 12.0142 -138.0268 115.8405 102.7406 -47.3003 -153.4331 -78.2395 -168.6222 11.3294 101.5242 132.7434 42.3607 -137.6878 -47.4929 26.2737 -64.1091 115.8425 -153.9626 179.8918 -0.5107 -88.4123 86.8975 0.2553 0.0392 -90.4024 89.6688 179.8211 90.2717 -0.1698 179.9013 -89.9463 -89.571 179.9875 0.0586 90.2109 179.5926 89.151 -90.7778 -0.6255 -176.9173 88.1699 0.639 -86.6266 1.0956 -0.5347 0.7808 177.7129 -87.4002 0.1578 87.3616 -179.6093 0.7727 88.7173 -86.579 -83.7754 92.6941 66.1096 -117.4209 173.2016 -10.3289 163.8505 -21.7837 15.4319 -170.2023 -91.2038 83.162 -166.0756 -49.9261 72.4454 165.7985 -10.7598 -60.3142 -179.428 60.6419 178.2416 -4.9999 4.0924 -179.1492 1.1058 -179.1429 -1.0643 179.1876 0.4275 87.075 -86.7671 -0.2509 -87.229 87.0859 -0.2988 86.7218 -87.6138 0.6958 -85.9843 87.8632 0.9331 -179.3096 -1.1296 179.1099 0.5667 -179.4971 -0.4923 179.5708 -0.2955 179.6194 -0.4746 179.6094 -30.7078 -155.7069 89.3523 83.1046 -41.8945 -156.8354 -171.8048 63.1961 -51.7448 24.4664 -163.296 -88.4763 83.7612 165.0958 -22.6666 -145.5073 -23.1498 96.5365 19.8642 -163.1812 144.1243 -38.9211 -99.8066 77.148 -1.4363 177.8232 -178.3049 0.9546 -7.0224 171.5161 173.7016 -7.7599 -5.2222 -177.2318 176.2592 4.2495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01239 0.00040 0.00111 0.00251 0.00272 0.00416 0.00574 0.00625 0.00678 0.00727 0.00838 0.00848 0.00926 0.00959 0.01163 0.01222 0.01306 0.01614 0.01698 0.01810 0.01871 0.01972 0.02407 0.02469 0.02754 0.02782 0.02839 0.03186 0.03312 0.03468 0.03742 0.04058 0.04194 0.04402 0.04867 0.04928 0.05194 0.05366 0.05754 0.05762 0.05847 0.05923 0.06132 0.06345 0.06567 0.06957 0.07116 0.07338 0.07636 0.07772 0.08068 0.08696 0.08849 0.08988 0.09117 0.09288 0.09588 0.09801 0.10349 0.10757 0.10932 0.11130 0.11237 0.11387 0.11516 0.11898 0.12179 0.12460 0.12631 0.13206 0.13442 0.13840 0.14280 0.14292 0.14356 0.14487 0.15106 0.16402 0.18634 0.18777 0.18988 0.19225 0.20026 0.20653 0.20701 0.20816 0.21488 0.22226 0.22328 0.23855 0.24419 0.27487 0.28720 0.31417 0.32086 0.32856 0.32984 0.33052 0.33162 0.33239 0.34073 0.34282 0.34323 0.34816 0.35292 0.35937 0.36074 0.36118 0.36195 0.36207 0.36324 0.36551 0.36678 0.37094 0.38178 0.42231 0.47125 0.51532 0.51656 0.51861 0.52014 0.55328 0.55801 0.58618 0.58788 0.62773 0.63036 0.63969 0.85019 R9 R38 D67 D64 D63 1 0.70503 -0.35958 0.15339 0.14137 0.14028 D71 D68 R1 A18 D120 Angle between quadratic step and forces= 85.18 degrees. 1 2 0.00026924 0.00000060 0.00000034 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 3.91429 3.93600 4.69063 3.93847 3.92817 3.92125 2.82727 2.73175 2.67779 2.54556 2.30028 2.71764 2.06558 2.06009 2.06653 2.55411 2.05478 2.05416 2.05207 2.40785 2.37638 2.08066 3.94512 3.95209 3.92957 3.92824 2.37438 2.41028 2.08131 2.38030 2.40339 2.08013 2.38123 2.40298 2.07997 2.87083 2.74842 2.35682 2.05630 2.83289 2.06386 2.09002 2.54857 2.05362 2.74689 2.05340 2.57643 2.05452 2.05055 1.65643 1.60008 1.62361 1.57627 1.52782 1.57328 1.56205 1.53431 1.52523 1.52261 1.55721 1.58317 1.99207 2.07763 1.70893 2.08603 1.73118 1.74546 1.91585 2.20091 2.16468 2.00932 1.91263 1.83932 1.93442 1.93160 1.91103 1.93397 2.16011 2.02412 2.09478 2.11799 2.12653 2.03736 2.05886 2.24837 2.00401 2.03081 2.07117 1.51842 1.51261 1.52143 1.52401 1.57543 1.56176 1.56419 1.57114 2.07606 2.25009 2.03039 2.00270 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1.99203 2.07761 1.70889 2.08610 1.73102 1.74567 1.91589 2.20088 2.16468 2.00932 1.91263 1.83932 1.93442 1.93161 1.91103 1.93397 2.16012 2.02412 2.09478 2.11799 2.12653 2.03737 2.05887 2.24836 2.00401 2.03081 2.07117 1.51842 1.51260 1.52143 1.52402 1.57546 1.56176 1.56417 1.57114 2.07606 2.25008 2.03039 2.00270 2.05158 2.06731 2.25155 2.02746 2.00417 2.05923 2.06302 2.25156 2.02823 2.00339 2.06344 2.03582 1.79760 2.00673 1.82448 2.02764 1.70610 1.97813 1.91655 1.88134 1.94035 1.89324 1.84854 2.11725 2.05756 2.10713 2.10503 2.10879 2.06930 2.12001 2.06934 2.09355 2.08987 2.06755 2.11757 2.89258 3.18427 3.23271 3.22368 3.04244 3.03403 3.14862 3.13317 3.14084 3.14541 3.14033 -1.35699 2.30748 0.45490 -2.93279 0.73168 -1.12090 0.20956 -2.40916 2.02145 1.79302 -0.82570 -2.67827 -1.36545 -2.94295 0.19781 1.77201 2.31689 0.73940 -2.40303 -0.82883 0.45843 -1.11907 2.02170 -2.68729 3.13944 -0.00918 -1.54336 1.51638 0.00393 0.00091 -1.57762 1.56524 3.13869 1.57575 -0.00277 3.14008 -1.56965 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Displacement| 0.000048 0.000005 0.001328 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.992793e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.0714 2.0828 2.4822 2.0841 2.0787 2.075 1.4961 1.4456 1.417 1.3471 1.2173 1.4381 1.0931 1.0902 1.0936 1.3516 1.0873 1.087 1.0859 1.2742 1.2575 1.101 2.0877 2.0914 2.0794 2.0787 1.2565 1.2755 1.1014 1.2596 1.2718 1.1008 1.2601 1.2716 1.1007 1.5192 1.4544 1.2472 1.0881 1.4991 1.0921 1.106 1.3486 1.0867 1.4536 1.0866 1.3634 1.0872 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 94.9064 91.6776 93.0261 90.3134 87.5378 90.1424 89.4988 87.9096 87.3892 87.2393 89.2214 90.7089 114.1373 119.0396 97.9145 119.5209 99.1896 100.0076 109.7702 126.1029 124.027 115.1256 109.5856 105.3855 110.8342 110.6728 109.494 110.8085 123.7651 115.9737 120.0221 121.3519 121.8414 116.7322 117.9642 128.8218 114.8211 116.3566 118.6695 86.9988 86.666 87.1715 87.3193 90.2657 89.4825 89.6213 90.0197 118.9493 128.9204 116.333 114.7462 117.547 118.448 129.0045 116.1649 114.8306 117.985 118.2027 129.0051 116.209 114.7858 118.2261 116.644 102.991 114.9773 104.5262 116.1778 97.7606 113.3368 109.8099 107.7923 111.1755 108.4747 105.9141 121.309 117.8903 120.7296 120.6097 120.8243 118.562 121.4675 118.5646 119.9518 119.7392 118.4624 121.3281 165.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 182.4442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.2198 184.7036 174.3181 173.8375 180.4025 179.5173 179.9567 180.2181 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 -77.7421 132.2169 26.0842 -168.0291 41.9299 -64.2028 12.0142 -138.0268 115.8405 102.7406 -47.3003 -153.4331 -78.2395 -168.6222 11.3294 101.5242 132.7434 42.3607 -137.6878 -47.4929 26.2737 -64.1091 115.8425 -153.9626 179.8918 -0.5107 -88.4123 86.8975 0.2553 0.0392 -90.4024 89.6688 179.8211 90.2717 -0.1698 179.9013 -89.9463 -89.571 179.9875 0.0586 90.2109 179.5926 89.151 -90.7778 -0.6255 -176.9173 88.1699 0.639 -86.6266 1.0956 -0.5347 0.7808 177.7129 -87.4002 0.1578 87.3616 -179.6093 0.7727 88.7173 -86.579 -83.7754 92.6941 66.1096 -117.4209 173.2016 -10.3289 163.8505 -21.7837 15.4319 -170.2023 -91.2038 83.162 -166.0756 -49.9261 72.4454 165.7985 -10.7598 -60.3142 -179.428 60.6419 178.2416 -4.9999 4.0924 -179.1492 1.1058 -179.1429 -1.0643 179.1876 0.4275 87.075 -86.7671 -0.2509 -87.229 87.0859 -0.2988 86.7218 -87.6138 0.6958 -85.9843 87.8632 0.9331 -179.3096 -1.1296 179.1099 0.5667 -179.4971 -0.4923 179.5708 -0.2955 179.6194 -0.4746 179.6094 -30.7078 -155.7069 89.3523 83.1046 -41.8945 -156.8354 -171.8048 63.1961 -51.7448 24.4664 -163.296 -88.4763 83.7612 165.0958 -22.6666 -145.5073 -23.1498 96.5365 19.8642 -163.1812 144.1243 -38.9211 -99.8066 77.148 -1.4363 177.8232 -178.3049 0.9546 -7.0224 171.5161 173.7016 -7.7599 -5.2222 -177.2318 176.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.071353 0.000000 3.010552 1.496127 0.000000 3.534630 2.327301 1.347050 0.000000 4.634692 3.647185 2.351129 1.438113 0.000000 4.493470 3.910826 2.636590 2.077697 1.093059 0.000000 5.195259 4.335154 3.231508 2.022002 1.090152 1.795704 0.000000 5.374136 4.087132 2.658017 2.093494 1.093558 1.785617 1.797584 0.000000 3.752486 2.422045 1.217253 2.265249 2.663759 2.711547 3.720697 2.604712 0.000000 3.047484 1.445578 2.541547 2.999152 4.410361 4.941686 4.903485 4.755537 3.499803 0.000000 4.324962 2.467441 2.957272 3.198949 4.450075 5.209199 4.862687 4.552356 3.777186 1.351577 0.000000 5.158311 3.455081 4.040980 4.175790 5.390646 6.212160 5.683065 5.463985 4.846531 2.130066 1.087016 0.000000 4.754127 2.743698 2.644824 2.801161 3.818874 4.661022 4.276414 3.715492 3.278298 2.134143 1.085906 1.850063 0.000000 3.084842 2.156109 3.496973 3.926602 5.361956 5.829461 5.787207 5.793547 4.448915 1.087342 2.116525 2.462118 3.093155 0.000000 2.082843 3.060512 3.626917 4.615356 5.440263 5.049847 6.266044 5.941347 3.707726 4.258879 5.417884 6.324995 5.674759 4.409264 0.000000 2.907011 4.282061 4.823213 5.716565 6.434455 5.902573 7.216439 6.991192 4.852639 5.440982 6.648820 7.526157 6.938339 5.468031 1.274179 0.000000 3.158626 4.945373 5.579358 6.274058 6.996277 6.431528 7.645966 7.690981 5.785285 6.020273 7.305588 8.133139 7.681716 5.907439 2.283393 1.257526 0.000000 2.482174 4.552472 5.351648 5.670823 6.523205 6.121963 6.920123 7.406033 5.963888 5.384191 6.695672 7.418649 7.194711 5.131612 3.170995 2.908389 2.087666 0.000000 3.151375 4.891674 6.103244 6.616212 7.742368 7.546617 8.189246 8.521154 6.769460 5.299102 6.635187 7.140325 7.374275 4.680480 3.729340 3.556572 2.961860 2.091354 0.000000 2.903317 4.209527 5.572794 6.189749 7.440635 7.388979 7.938157 8.121374 6.262884 4.398160 5.697514 6.127681 6.508623 3.678655 3.555943 3.743278 3.561601 2.914840 1.256469 0.000000 2.084150 2.981098 4.393111 5.074440 6.372482 6.409878 6.920741 6.982909 5.108806 3.170432 4.481928 4.994344 5.257014 2.558472 2.950168 3.562609 3.741792 3.182369 2.284543 1.275464 0.000000 3.924708 4.960024 6.392096 7.048186 8.355004 8.371126 8.852750 8.983545 7.068227 4.909411 6.115222 6.387692 7.012101 4.046065 4.438698 4.598316 4.450675 3.941923 2.004864 1.101383 2.003978 0.000000 3.158454 4.917040 5.141297 5.190991 5.609690 4.966792 5.919526 6.554407 5.617357 6.019462 7.168932 8.038416 7.392488 6.110274 3.719980 3.524619 2.933257 2.079437 4.164760 4.846813 4.754903 5.924988 0.000000 2.901654 4.235295 4.159639 4.123345 4.399299 3.712811 4.748998 5.333086 4.591843 5.434986 6.454000 7.392387 6.525805 5.737426 3.528191 3.691113 3.521218 2.899324 4.839962 5.252601 4.847083 6.353906 1.259602 0.000000 2.078697 3.010994 2.903305 2.977761 3.477678 2.962448 3.978890 4.367734 3.433424 4.256483 5.231183 6.202536 5.275026 4.677130 2.929756 3.524345 3.712641 3.164191 4.740883 4.841962 4.159340 5.915639 2.284873 1.271820 0.000000 3.921261 4.988556 4.615470 4.407986 4.323477 3.482987 4.579382 5.237615 4.913599 6.210418 7.102289 8.067638 7.033863 6.625201 4.398304 4.528462 4.397772 3.926150 5.918387 6.353273 5.919233 7.454560 2.005254 1.100755 2.001244 0.000000 3.162227 4.877954 5.715356 5.609545 6.521401 6.345198 6.611501 7.516812 6.633040 5.319224 6.505488 7.055827 7.090642 4.958474 4.748994 4.843364 4.161271 2.078733 2.938949 3.537070 3.737999 4.414106 2.940777 3.541094 3.728372 4.426410 0.000000 2.901484 4.172653 5.016018 4.765413 5.775200 5.790231 5.791385 6.751022 6.066267 4.408791 5.487772 5.984265 6.082997 4.089414 4.840981 5.248952 4.836863 2.895649 3.515584 3.692440 3.536405 4.530918 3.541253 3.724429 3.549553 4.576395 1.260093 0.000000 2.075034 2.939946 3.831406 3.666368 4.823943 4.950021 4.964035 5.721883 4.925787 3.177886 4.268453 4.851349 4.839184 3.001648 4.153527 4.838253 4.738163 3.157657 3.692811 3.508289 2.920944 4.378231 3.731330 3.556429 2.955245 4.438907 2.285124 1.271601 0.000000 3.919585 4.909859 5.694515 5.242768 6.206699 6.334943 6.042503 7.191151 6.814362 4.916984 5.830387 6.185700 6.440555 4.566171 5.912907 6.349540 5.915329 3.923582 4.395735 4.532729 4.407155 5.233718 4.425490 4.572590 4.425889 5.293275 2.006089 1.100672 2.000491 0.000000 3.926847 5.044391 5.453178 6.451747 7.064527 6.476136 7.922944 7.507359 5.255716 6.217593 7.352024 8.240649 7.571890 6.294243 2.003415 1.101039 2.005754 3.936179 4.446709 4.597931 4.443223 5.324232 4.400992 4.528228 4.393400 5.227133 5.921316 6.349895 5.911381 7.450454 0.000000 3.741712 2.643699 3.146175 4.451424 5.425386 5.529295 6.364177 5.439936 2.975518 3.183459 3.761197 4.545527 3.900034 3.606089 3.103836 4.221432 5.303351 5.843709 5.726299 4.875405 3.783226 5.326759 6.466576 5.915801 4.824524 6.648716 6.829558 6.405607 5.292125 7.264108 4.458134 0.000000 3.970237 3.455178 4.374110 5.609978 6.712343 6.774181 7.591986 6.847974 4.387151 3.750786 4.528490 5.108997 4.958575 3.730431 3.211612 4.063095 5.029395 5.664993 5.053737 4.106690 3.253880 4.319530 6.728402 6.449824 5.499497 7.325184 6.759763 6.484501 5.523924 7.368640 4.256904 1.519180 0.000000 4.678581 3.957243 5.066192 6.156378 7.395899 7.642159 8.170317 7.517345 5.292105 3.677461 4.267861 4.536180 4.903867 3.395415 4.449483 5.302433 6.103386 6.395049 5.417799 4.264102 3.457812 4.168822 7.667905 7.428065 6.427053 8.354437 7.152305 6.738316 5.784723 7.477178 5.610027 2.521813 1.499103 0.000000 5.340741 4.123964 5.065210 6.060018 7.277239 7.693974 8.007107 7.261474 5.298969 3.517660 3.666361 3.745139 4.242038 3.402764 5.356755 6.359235 7.203515 7.332752 6.476442 5.284760 4.337364 5.205020 8.448920 8.056538 6.939326 8.916044 7.858139 7.253323 6.190270 7.874219 6.696349 2.846021 2.483420 1.348644 0.000000 5.438853 3.816816 4.353574 5.361459 6.418092 6.888935 7.197026 6.225772 4.398805 3.363562 3.171992 3.437691 3.388587 3.694386 5.394507 6.526166 7.498304 7.687787 7.203864 6.098081 4.981494 6.235168 8.469860 7.876834 6.676314 8.606197 8.228296 7.539515 6.355243 8.163740 6.819808 2.437491 2.868138 2.434784 1.453593 0.000000 4.800573 3.180110 3.425402 4.594145 5.513028 5.847718 6.408582 5.297688 3.218085 3.258644 3.280794 3.922368 3.237886 3.838906 4.493066 5.653898 6.719561 7.087153 6.926290 5.966220 4.798665 6.313778 7.625704 6.946938 5.756506 7.598282 7.822746 7.213299 6.006708 7.941371 5.886552 1.454399 2.530783 2.855562 2.457810 1.363389 0.000000 5.278197 3.514355 3.284434 4.369736 5.053507 5.420939 5.975627 4.649633 2.825593 3.721569 3.500621 4.210261 3.106376 4.504784 4.968570 6.147442 7.248376 7.627841 7.709327 6.824542 5.620072 7.263376 7.895526 7.074944 5.867961 7.588525 8.333326 7.679422 6.440155 8.379838 6.340946 2.190204 3.503219 3.940627 3.450886 2.138855 1.085106 0.000000 6.341666 4.562789 4.923251 5.785041 6.755835 7.344172 7.471413 6.436016 4.950210 3.942185 3.373840 3.418808 3.437367 4.335251 6.411056 7.570432 8.544484 8.656450 8.193644 7.068548 5.939449 7.172292 9.364284 8.701090 7.466071 9.375022 9.064156 8.283037 7.075176 8.818170 7.863096 3.429415 3.947330 3.395273 2.192316 1.087208 2.126259 2.471406 0.000000 6.126165 4.925377 5.913944 6.787064 8.041594 8.542160 8.690162 8.024165 6.241437 4.068028 4.045674 3.823247 4.711728 3.795775 6.324967 7.298254 8.062943 8.045871 7.015348 5.776068 4.928945 5.532128 9.265439 8.911757 7.798422 9.793087 8.391837 7.731899 6.719572 8.244923 7.672129 3.924578 3.479361 2.121645 1.086610 2.191801 3.417254 4.319561 2.496305 0.000000 3.291444 3.370904 4.425716 5.590626 6.713380 6.664402 7.551123 7.010225 4.565145 3.849444 4.879468 5.509489 5.388018 3.686903 2.463901 3.170969 4.026455 4.679916 4.033104 3.187687 2.481298 3.510888 5.885772 5.762720 4.945659 6.704107 5.902080 5.777062 4.950370 6.722227 3.486239 2.150649 1.092150 2.150101 3.316271 3.820434 3.411739 4.314393 4.906700 4.221472 0.000000 5.053782 4.679512 5.924044 6.953617 8.245976 8.465684 8.973341 8.450974 6.236800 4.329781 5.017311 5.164296 5.774158 3.797173 4.882046 5.553208 6.195647 6.433518 5.133470 3.959005 3.445766 3.600109 7.940368 7.862999 6.961796 8.853557 7.161448 6.843372 6.038421 7.555350 5.873710 3.498786 2.225407 1.086731 2.120766 3.430056 3.942060 5.027154 4.300162 2.460787 2.491403 0.000000 4.863846 4.445103 5.192302 6.487958 7.479641 7.464115 8.420098 7.534075 4.990268 4.820518 5.511461 6.076707 5.848206 4.830879 3.706640 4.347389 5.384703 6.347768 5.721288 4.865083 4.181677 4.996161 7.379371 7.133823 6.256205 7.965992 7.639273 7.465598 6.547901 8.387496 4.259973 2.134936 1.105992 2.126339 3.056856 3.383320 3.010780 3.881045 4.386685 3.995965 1.754542 2.671056 0.000000 2.665853 1.417023 2.218896 3.439359 4.567491 4.709433 5.422946 4.778339 2.483773 2.193078 3.040395 3.942824 3.278169 2.697852 2.649642 3.897677 4.818566 4.975375 5.034827 4.235130 3.030203 4.847285 5.540628 4.955408 3.803278 5.729305 5.742756 5.232968 4.083333 6.068231 4.422549 1.247174 2.171449 2.949263 3.266169 2.958691 2.140245 2.708430 3.886362 4.243420 2.319724 3.803404 3.083493 0.000000 3.840747 3.004825 3.123612 4.469063 5.216886 5.133163 6.234388 5.205352 2.614262 3.903823 4.505103 5.397795 4.464448 4.426723 2.757161 3.796456 4.981805 5.789787 5.973473 5.309882 4.296133 5.885837 6.149474 5.542533 4.532325 6.172950 6.984705 6.673749 5.608093 7.598129 3.873665 1.088148 2.210891 3.488996 3.903683 3.377189 2.166956 2.480864 4.278719 4.987636 2.575166 4.392527 2.482405 1.762391 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2494360 0.1360365 0.1149079 1 -1553.80664483 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= 8.70D+02 1.26D+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= 5.40D+02 5.54D+00. 135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.19D+01 5.81D-01. 135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 1.01D-01 4.58D-02. 135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.23D-04 1.71D-03. 129 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.43D-07 5.35D-05. 51 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 4.61D-10 2.67D-06. 3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 6.32D-13 9.38D-08. 1 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.23D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 859 with 138 vectors. Isotropic polarizability for W= 0.000000 283.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16703.400S 2021-08-17T07:59:56.000 -19.18739 -19.16495 -19.16283 -19.15919 -19.15891 -19.15852 -19.15731 -19.15419 -19.15373 -19.13413 -10.31474 -10.31057 -10.30854 -10.30458 -10.30363 -10.23413 -10.23018 -10.22463 -10.22215 -10.21566 -10.21329 -10.21182 -10.20810 -10.20567 -10.20363 -3.15251 -3.09611 -1.95381 -1.95143 -1.94660 -1.90418 -1.90380 -1.87955 -1.10184 -1.08170 -1.07726 -1.07388 -1.07234 -1.01338 -1.00000 -0.99598 -0.99207 -0.99095 -0.87268 -0.82357 -0.77402 -0.77195 -0.74243 -0.69291 -0.64325 -0.62053 -0.61412 -0.60734 -0.60564 -0.59612 -0.59478 -0.55387 -0.53620 -0.51622 -0.50861 -0.50233 -0.49819 -0.49515 -0.49292 -0.48930 -0.48383 -0.48197 -0.47601 -0.47296 -0.46901 -0.46496 -0.46339 -0.45719 -0.45437 -0.44496 -0.43336 -0.43151 -0.43085 -0.42110 -0.41282 -0.40553 -0.39480 -0.38798 -0.36677 -0.35948 -0.35595 -0.35356 -0.35235 -0.35222 -0.34587 -0.33640 -0.32323 -0.32111 -0.32014 -0.31781 -0.31194 -0.31053 -0.30425 -0.30202 -0.29980 -0.29403 -0.28896 -0.27926 -0.26869 -0.26276 -0.26215 -0.24406 -0.21501 -0.20945 -0.20711 -0.20652 -0.11187 -0.06367 -0.06202 -0.04698 -0.02866 0.00683 0.00743 0.01071 0.01741 0.02505 0.03192 0.03834 0.04151 0.04415 0.05819 0.06400 0.06715 0.06932 0.09602 0.10423 0.12045 0.12879 0.13192 0.13479 0.13621 0.14171 0.14398 0.14836 0.15062 0.15381 0.15843 0.16286 0.16901 0.17324 0.18003 0.19052 0.20076 0.21248 0.21800 0.22423 0.24380 0.24973 0.26074 0.26646 0.27454 0.27520 0.30017 0.30568 0.30741 0.31787 0.32536 0.32941 0.34022 0.34084 0.35202 0.35855 0.36668 0.38152 0.38446 0.39819 0.40400 0.41126 0.41818 0.43321 0.44679 0.45860 0.47374 0.48684 0.48971 0.50247 0.51075 0.51873 0.52963 0.54001 0.54216 0.54923 0.56278 0.56525 0.57024 0.57657 0.58308 0.58343 0.59249 0.59694 0.60107 0.60424 0.60803 0.61193 0.61638 0.62220 0.63088 0.64565 0.65938 0.66516 0.68162 0.69620 0.70069 0.70310 0.71477 0.72214 0.73775 0.75154 0.76222 0.77007 0.77144 0.78488 0.80126 0.80919 0.81803 0.82091 0.82156 0.82697 0.83207 0.83459 0.83883 0.84095 0.84317 0.84673 0.85137 0.85430 0.86181 0.86393 0.86604 0.87810 0.88023 0.88429 0.90269 0.90874 0.92235 0.93470 0.93998 0.95158 0.95919 0.96331 0.98123 0.98327 0.99294 0.99692 1.00840 1.01691 1.03440 1.03950 1.04054 1.05022 1.05467 1.07245 1.07731 1.08231 1.09484 1.10842 1.11294 1.12743 1.13352 1.14565 1.15134 1.16429 1.16997 1.17606 1.19330 1.19771 1.21451 1.22018 1.22384 1.24048 1.25166 1.26660 1.27264 1.28276 1.29121 1.29958 1.30820 1.31737 1.32810 1.34479 1.34808 1.36834 1.39305 1.39421 1.41758 1.43089 1.43636 1.44903 1.45362 1.45863 1.46313 1.47377 1.47850 1.48190 1.48497 1.50266 1.51408 1.51808 1.52816 1.54700 1.55459 1.57243 1.57465 1.58077 1.60351 1.62743 1.67001 1.68831 1.68968 1.69498 1.70747 1.70892 1.71146 1.71297 1.72066 1.72850 1.74566 1.74896 1.76032 1.76638 1.76997 1.78522 1.79385 1.80213 1.80664 1.81236 1.82336 1.83540 1.84882 1.85704 1.86873 1.87041 1.88556 1.89942 1.90165 1.91472 1.92229 1.94732 1.95360 1.95560 1.96235 1.97968 1.99416 1.99979 2.02476 2.02835 2.03558 2.04013 2.05751 2.08032 2.10411 2.11030 2.11356 2.13429 2.14065 2.15053 2.15685 2.16112 2.16194 2.17548 2.18027 2.18611 2.19743 2.20221 2.20655 2.21939 2.22640 2.23300 2.24061 2.25279 2.26577 2.29240 2.30827 2.31820 2.33396 2.34737 2.35367 2.35593 2.36390 2.36466 2.37649 2.40896 2.42435 2.47935 2.51790 2.53038 2.53243 2.53558 2.54561 2.54633 2.55614 2.57498 2.59319 2.61111 2.63909 2.65321 2.66807 2.67603 2.67830 2.68088 2.68622 2.72085 2.72476 2.76999 2.86634 2.88362 2.88651 2.88990 2.89307 2.89584 2.89823 2.90011 2.90540 2.91108 2.94368 3.00723 3.04738 3.05145 3.05766 3.06968 3.10059 3.15771 3.18998 5.99710 11.71664 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 0.460041 -0.317388 0.628115 -0.422002 -0.215981 0.186519 0.166233 0.165587 -0.453105 -0.007368 -0.305142 0.163238 0.170282 0.190958 -0.468184 0.438013 -0.448311 0.490313 -0.444896 0.435024 -0.473381 0.138571 -0.453723 0.441995 -0.458242 0.141487 -0.453955 0.440563 -0.449318 0.144124 0.141844 -0.265686 -0.334630 -0.090632 -0.110166 -0.107007 -0.087753 0.167376 0.148310 0.139299 0.220836 0.149495 0.179444 0.190388 0.228816 -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 0.460041 -0.317388 0.628115 -0.422002 0.302358 -0.453105 0.183589 0.028378 -0.468184 0.579856 -0.448311 0.490313 -0.444896 0.573595 -0.473381 -0.453723 0.583481 -0.458242 -0.453955 0.584687 -0.449318 0.153518 0.065650 0.058864 0.029134 0.041303 0.079623 -0.00000 362.107 11.156 266.047 -8.765 7.813 221.328 695.428 -31.715 433.219 -19.080 27.316 389.941 -408.3344 -7.6755 -2.6461 -0.0007 -0.0006 -0.0003 5.4371 27.1681 44.3809 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 -408.3343 27.1613 44.3660 55.4020 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