Gaussian 16 GINC-C4-65 WTGUO wamser cis sm 631g ES64L-G16RevA.03 3-Mar-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 129 129 C1[X(C15H18O10Rh2)] C1[X(C15H18O10Rh2)] RB3LYP GenECP FTS # opt=(ts,modredundant,noeigen,recalc=3) freq rb3lyp/genecp em=gd3 545.9654999999999 0 1 AuxInfo=1/0/N:35,34,36,33,37,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(2,3)(4,5);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3,4.3,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3C3HHHHHHHH/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;s2;s34;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=H_13_cis_chair_int_to_elimination_TS.log nprocshared=8 mem=20GB # opt=(ts,modredundant,noeigen,recalc=3) freq rb3lyp/genecp em=gd3 1/5=1,10=4,11=1,18=120,26=3,38=1,71=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3,71=3/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,82=7,116=1,124=31,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,11=1,18=20,26=3,71=3/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 wamser cis sm 631g Add virtual bond connecting atoms H44 and O9 Dist= 3.79D+00. Add virtual bond connecting atoms H44 and O21 Dist= 3.86D+00. The following ModRedundant input section has been read: B 32 44 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 9 10 10 11 11 15 16 16 17 18 18 18 19 20 20 21 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 41 4 9 5 6 7 8 44 11 14 12 13 16 17 31 18 19 23 27 20 21 22 44 24 25 26 28 29 30 33 37 44 45 34 43 35 42 36 40 37 39 38 2.2794 2.0773 2.494 2.0977 2.0784 2.0976 1.4575 1.458 1.0849 1.3524 1.2389 1.4304 1.0943 1.0936 1.0911 2.0062 1.3443 1.0867 1.0858 1.0885 1.2696 1.2619 1.1011 2.0785 2.0919 2.0675 2.0895 1.2553 1.2742 1.1025 2.0428 1.2636 1.2673 1.1007 1.2594 1.2715 1.1027 1.4631 1.4625 1.1555 1.0969 1.3718 1.0834 1.4111 1.0836 1.4074 1.0868 1.3749 1.085 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 1 20 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 9 9 21 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 9 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 21 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 44 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 41 10 41 41 4 9 9 5 6 7 8 7 8 8 44 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 44 44 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 43 43 35 42 42 36 40 40 37 39 39 36 38 38 21 32 32 95.7412 95.9546 91.2579 89.7957 87.0953 89.2759 89.5178 86.4371 86.3834 87.3821 89.9232 90.592 99.2277 108.0083 97.3752 120.5698 112.2568 115.0788 113.8877 124.7368 121.3517 115.6832 111.1599 109.9431 105.5366 109.4077 110.4434 110.3 120.6721 124.0897 116.3465 119.5403 121.6734 121.4436 116.8587 118.2859 129.1299 114.9849 115.8852 118.314 87.1665 87.706 87.8316 86.9341 89.3136 89.9075 90.765 89.5546 118.2335 128.6696 116.2859 115.0431 118.9052 113.5391 126.405 117.8742 129.0621 115.8358 115.1021 118.8295 118.7991 129.217 115.7366 115.0447 117.6394 116.8822 102.516 114.9462 101.9254 115.1184 102.1975 120.8308 118.2971 120.5096 119.4029 120.5143 119.9919 122.2005 118.85 118.9494 119.421 119.777 120.7798 120.7845 118.2094 120.8252 93.6759 130.3675 131.6845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 -2 182.8365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.5369 187.2125 174.1006 175.5376 177.619 179.7706 180.4892 180.3155 180.5595 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 41 41 41 41 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 2 15 15 18 18 29 29 16 20 20 44 2 15 18 29 2 18 21 25 1 1 10 10 41 41 1 1 3 3 41 41 2 9 2 4 3 3 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 19 22 22 1 1 20 20 18 18 23 26 18 18 27 30 37 37 44 44 45 45 33 33 44 44 45 45 33 33 37 37 45 45 32 32 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 1 1 1 1 17 19 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 9 9 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 20 20 21 21 21 21 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 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 21 21 21 21 27 23 25 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 4 4 9 9 5 5 5 44 44 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 21 21 44 44 44 44 24 24 25 25 28 28 29 29 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 44 44 44 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 3 10 41 3 10 41 3 10 41 3 10 41 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 44 20 44 20 44 20 44 28 24 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 5 5 44 44 6 7 8 21 32 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 44 1 44 9 32 9 32 25 26 1 1 29 30 1 1 34 43 34 43 34 43 36 38 36 38 36 38 9 21 9 21 9 21 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 38 37.1393 -89.3455 151.2157 -52.7298 -179.2146 61.3465 126.781 0.2962 -119.1426 -142.6313 90.8839 -28.555 37.5548 -51.7879 127.5484 -142.6429 -89.3789 -178.7216 0.6147 90.4234 151.8706 62.5279 -118.1358 -28.3271 176.7828 -0.8362 -87.3052 85.567 0.18 0.6559 -88.7699 90.6706 -179.6596 90.1104 0.6846 -179.8749 -90.2051 -89.0441 -178.4699 0.9706 90.6404 -179.8035 90.7707 -89.7888 -0.119 -179.0356 -10.5111 85.2673 -106.2081 -1.8673 166.6573 -89.2491 79.2754 -1.421 -1.0511 -2.7337 165.7449 176.1916 -88.0762 -0.9563 86.383 -176.5917 1.0165 87.4534 -85.3358 -94.1028 84.1346 23.2669 -158.4956 163.9503 -17.8123 -98.1554 80.0659 149.0233 -32.7554 9.3719 -172.4068 167.1565 -11.1474 -24.6356 153.4772 60.789 -60.509 -179.4522 -51.3152 107.0049 177.6242 -0.5278 -0.5437 -178.6957 0.5593 -179.504 0.2523 -179.6839 -0.7047 87.0323 -88.5382 0.2492 -86.9423 87.1499 -1.3213 85.8466 -88.27 -0.7536 -88.4151 87.0987 -2.0118 178.4541 2.8767 -164.0251 -177.5843 15.5138 52.0474 -105.8118 -140.45 61.6908 1.0195 -179.106 0.1793 -179.696 1.9996 -178.5161 -2.1259 178.3869 -7.676 179.2009 102.8019 -70.3211 -147.202 39.6749 7.3519 -177.4973 -103.4656 71.6853 146.8091 -38.04 -111.7535 38.6662 9.5965 160.0162 128.906 -80.6742 3.1893 -173.3433 176.1603 -0.3723 2.0138 -177.8826 178.5648 -1.3316 -2.3327 179.3688 177.5636 -0.7349 -2.5597 -177.5832 175.7214 0.6979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00387 0.00092 0.00112 0.00152 0.00328 0.00429 0.00542 0.00576 0.00590 0.00678 0.00694 0.00754 0.00773 0.00849 0.00933 0.01151 0.01189 0.01296 0.01456 0.01529 0.01837 0.01876 0.01954 0.01995 0.02088 0.02185 0.02274 0.02466 0.02570 0.02702 0.02824 0.02873 0.02972 0.03015 0.03049 0.03196 0.03323 0.03447 0.04020 0.04192 0.04663 0.04818 0.04942 0.05356 0.05547 0.05810 0.05985 0.06243 0.06381 0.06629 0.07165 0.07715 0.08215 0.08449 0.08709 0.08808 0.08837 0.08930 0.09704 0.10037 0.10427 0.10842 0.11135 0.11261 0.11430 0.11558 0.11664 0.11730 0.12005 0.12740 0.12824 0.12886 0.13439 0.13560 0.14297 0.14351 0.14450 0.14671 0.15592 0.17157 0.17758 0.18372 0.18786 0.18837 0.19155 0.19253 0.20485 0.20700 0.21996 0.24673 0.25981 0.26613 0.29788 0.32457 0.32469 0.32561 0.32937 0.33101 0.33554 0.33936 0.34169 0.34400 0.34935 0.35790 0.36252 0.36375 0.36517 0.36566 0.36923 0.36971 0.37146 0.37277 0.37461 0.38503 0.39108 0.42513 0.45806 0.47382 0.51583 0.52108 0.52297 0.53500 0.55463 0.57775 0.60482 0.61969 0.62696 0.63511 0.70725 5.555449612e-11 0.00000000e+00 Linear search 1 2 0.00005670 0.00000001 0.00000000 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 4.31392 3.92517 4.71261 3.96466 3.92862 3.96483 2.75418 2.75484 2.05004 2.55545 2.34129 2.70297 2.06791 2.06661 2.06186 3.76666 2.54059 2.05357 2.05177 2.05705 2.39907 2.38466 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0.00000 0.00006 0.00006 -0.00000 -0.00000 -0.00000 -0.00007 0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00000 0.00005 0.00006 -0.00012 0.00001 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00003 -0.00006 -0.00004 -0.00006 -0.00004 0.00004 0.00004 0.00005 0.00006 0.00004 0.00004 -0.00016 0.00005 -0.00017 0.00005 -0.00017 0.00005 0.00004 0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 4.31389 3.92517 4.71260 3.96465 3.92862 3.96482 2.75418 2.75484 2.05005 2.55545 2.34130 2.70297 2.06791 2.06661 2.06186 3.76662 2.54059 2.05357 2.05177 2.05705 2.39907 2.38466 2.08072 3.92735 3.95166 3.90695 3.94818 2.37289 2.40724 2.08343 3.92229 2.38783 2.39479 2.08009 2.37983 2.40295 2.08371 2.76611 2.76570 2.16264 2.07337 2.59255 2.04692 2.66621 2.04772 2.66060 2.05381 2.59721 2.05050 2.04980 1.66907 1.67697 1.59106 1.56966 1.51983 1.55750 1.56256 1.50871 1.50702 1.52488 1.57030 1.58065 1.73206 1.88261 1.70221 2.10415 1.95921 2.00868 1.98776 2.17715 2.11789 2.01914 1.94011 1.91893 1.84195 1.90949 1.92765 1.92504 2.11372 2.16568 2.03079 2.08632 2.12358 2.11962 2.03958 2.06480 2.25368 2.00691 2.02259 2.06466 1.52167 1.53094 1.53367 1.51759 1.55855 1.56920 1.58471 1.56284 2.06330 2.24652 2.02874 2.00790 2.07444 1.97532 2.21422 2.05680 2.25244 2.02171 2.00903 2.07453 2.07346 2.25517 2.01999 2.00799 2.05318 2.03881 1.79341 2.00369 1.77961 2.00713 1.78713 2.10928 2.06450 2.10298 2.08408 2.10282 2.09460 2.13286 2.07442 2.07590 2.08428 2.09022 2.10833 2.10851 2.06264 2.10874 1.63127 2.29762 2.27548 3.18890 3.23873 3.26803 3.03926 3.06460 3.09771 3.13805 3.15081 3.14736 3.15167 0.65109 -1.55529 2.64273 -0.91678 -3.12316 1.07487 2.21560 0.00922 -2.07594 -2.48696 1.58985 -0.49531 0.65775 -0.90129 2.22851 -2.48745 -1.55576 -3.11480 0.01500 1.58223 2.65403 1.09499 -2.05840 -0.49117 3.08335 -0.01435 -1.52366 1.49300 0.00373 0.01133 -1.54916 1.58236 -3.13603 1.57196 0.01147 -3.14020 -1.57540 -1.55446 -3.11495 0.01657 1.58137 -3.13807 1.58462 -1.56704 -0.00224 -3.12687 -0.18020 1.48810 -1.84841 -0.03245 2.91422 -1.55727 1.38940 -0.02474 -0.01695 -0.04712 2.89914 3.07778 -1.53648 -0.01623 1.50793 -3.07945 0.01810 1.52677 -1.48839 -1.63858 1.47363 0.40684 -2.76413 2.86222 -0.30875 -1.71614 1.39491 2.59971 -0.57242 0.16242 -3.00971 2.91824 -0.19509 -0.43001 2.68014 1.06083 -1.05621 -3.13212 -0.89329 1.85146 3.10074 -0.00892 -0.00940 -3.11907 0.00945 -3.13320 0.00457 -3.13596 -0.01226 1.51922 -1.54597 0.00537 -1.51674 1.52236 -0.02266 1.49903 -1.54050 -0.01312 -1.54326 1.52092 -0.03648 3.11342 0.05096 -2.86619 -3.09885 0.26718 0.90508 -1.84766 -2.45018 1.08027 0.01763 -3.12615 0.00282 -3.13659 0.03518 -3.11547 -0.03759 3.11302 -0.13471 3.12786 1.79640 -1.22420 -2.56155 0.70103 0.13072 -3.09731 -1.80833 1.24683 2.55617 -0.67186 -1.93381 0.67676 0.18473 2.79530 2.26634 -1.40628 0.05467 -3.02466 3.07261 -0.00671 0.03652 -3.10359 3.11614 -0.02397 -0.04043 3.12954 3.09968 -0.01354 -0.04692 -3.09979 3.06600 0.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000001 0.000254 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.402111e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 9 10 10 11 11 15 16 16 17 18 18 18 19 20 20 21 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 41 4 9 5 6 7 8 44 11 14 12 13 16 17 31 18 19 23 27 20 21 22 44 24 25 26 28 29 30 33 37 44 45 34 43 35 42 36 40 37 39 38 2.2828 2.0771 2.4938 2.098 2.0789 2.0981 1.4574 1.4578 1.0848 1.3523 1.239 1.4303 1.0943 1.0936 1.0911 1.9932 1.3444 1.0867 1.0857 1.0885 1.2695 1.2619 1.1011 2.0783 2.0911 2.0675 2.0893 1.2557 1.2739 1.1025 2.0756 1.2636 1.2673 1.1007 1.2593 1.2716 1.1026 1.4638 1.4635 1.1445 1.0972 1.3719 1.0832 1.4109 1.0836 1.4079 1.0868 1.3744 1.0851 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 1 20 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 9 9 21 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 9 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 21 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 44 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 41 10 41 41 4 9 9 5 6 7 8 7 8 8 44 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 44 44 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 43 43 35 42 42 36 40 40 37 39 39 36 38 38 21 32 32 95.6296 96.0845 91.1603 89.936 87.0795 89.2384 89.5281 86.4425 86.3457 87.3692 89.9711 90.5645 99.2392 107.8662 97.5294 120.559 112.2545 115.0888 113.8904 124.7415 121.3463 115.6878 111.1599 109.9465 105.5362 109.4055 110.446 110.2968 121.1098 124.0841 116.3557 119.5374 121.6719 121.4451 116.8593 118.3044 129.1265 114.9873 115.8862 118.296 87.1854 87.7163 87.8728 86.9511 89.2984 89.9088 90.7973 89.5442 118.2183 128.7157 116.2386 115.0441 118.8573 113.1788 126.8645 117.8458 129.0553 115.8356 115.1091 118.862 118.8007 129.2115 115.7371 115.0496 117.6385 116.815 102.756 114.8028 101.9641 115.0001 102.3947 120.8528 118.2875 120.4917 119.4092 120.4824 120.012 122.2039 118.8555 118.9405 119.4206 119.7607 120.7984 120.8091 118.1803 120.8218 93.4654 131.6397 130.3754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 -2 182.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.5656 187.2448 174.1366 175.5891 177.4844 179.7966 180.5274 180.3302 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 41 41 41 41 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 2 15 15 18 18 29 29 16 20 20 44 2 15 18 29 2 18 21 25 1 1 10 10 41 41 1 1 3 3 41 41 2 9 2 4 3 3 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 19 22 22 1 1 20 20 18 18 23 26 18 18 27 30 37 37 44 44 45 45 33 33 44 44 45 45 33 33 37 37 45 45 32 32 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 1 1 1 1 17 19 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 9 9 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 20 20 21 21 21 21 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 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 21 21 21 21 27 23 25 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 4 4 9 9 5 5 5 44 44 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 21 21 44 44 44 44 24 24 25 25 28 28 29 29 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 44 44 44 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 10 41 3 10 41 3 10 41 3 10 41 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 44 20 44 20 44 20 44 28 24 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 5 5 44 44 6 7 8 21 32 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 44 1 44 9 32 9 32 25 26 1 1 29 30 1 1 34 43 34 43 34 43 36 38 36 38 36 38 9 21 9 21 9 21 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 37.3063 -89.1096 151.4192 -52.5262 -178.942 61.5868 126.9464 0.5305 -118.9407 -142.4903 91.0938 -28.3774 37.6882 -51.6382 127.6861 -142.5183 -89.1361 -178.4625 0.8619 90.6575 152.0665 62.7401 -117.9355 -28.1399 176.6619 -0.8225 -87.299 85.5424 0.2131 0.6494 -88.76 90.6627 -179.6808 90.0671 0.6577 -179.9196 -90.2631 -89.0639 -178.4732 0.9494 90.606 -179.7982 90.7924 -89.7849 -0.1284 -179.1584 -10.3244 85.261 -105.9049 -1.8599 166.9741 -89.2258 79.6082 -1.4182 -0.9726 -2.7002 166.1097 176.3454 -88.0333 -0.9297 86.3979 -176.4386 1.0368 87.4769 -85.2789 -93.885 84.4318 23.3092 -158.374 163.9923 -17.6909 -98.3288 79.9218 148.9516 -32.7978 9.3052 -172.4442 167.2024 -11.1781 -24.6409 153.5571 60.7812 -60.5163 -179.4572 -51.1778 106.0762 177.6595 -0.5112 -0.5388 -178.7095 0.5413 -179.5191 0.2622 -179.677 -0.703 87.0449 -88.5777 0.3067 -86.9043 87.2233 -1.2984 85.8885 -88.2643 -0.752 -88.4224 87.142 -2.089 178.3867 2.9197 -164.2238 -177.5513 15.3051 51.8537 -105.856 -140.3853 61.9049 1.0105 -179.1151 0.1618 -179.7134 2.0157 -178.5035 -2.1533 178.3629 -7.7156 179.2152 102.9299 -70.1393 -146.7626 40.1681 7.4877 -177.4648 -103.6129 71.4347 146.4551 -38.4973 -110.7896 38.7725 10.5942 160.1563 129.8614 -80.5765 3.1301 -173.3011 176.0468 -0.3844 2.0923 -177.8223 178.5405 -1.3741 -2.3155 179.3102 177.599 -0.7753 -2.6882 -177.6045 175.6688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.03794 3.05431 3.06487 3.07330 3.10589 3.12537 3.18012 3.25616 5.84432 9.14598 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 0.374779 -0.376074 0.669512 -0.438046 -0.205298 0.154230 0.177073 0.155660 -0.524076 0.027225 -0.349964 0.134765 0.121851 0.164884 -0.455177 0.437367 -0.456981 0.481918 -0.443140 0.432617 -0.479341 0.127662 -0.461520 0.438435 -0.443176 0.140433 -0.450592 0.429747 -0.470409 0.127984 0.137485 -0.452171 -0.035051 -0.095372 -0.112735 -0.089001 -0.020260 0.188440 0.167848 0.182560 0.151068 0.179730 0.190405 0.363487 0.201219 -0.00000 -9.6509 -3.0653 -1.1469 10.1908 -167.5625 -167.4745 -171.6287 18.4968 6.0788 -3.9603 1.3261 1.4140 -2.7401 18.4968 6.0788 -3.9603 -23.4275 9.4911 -21.9545 35.6562 -22.4134 1.1390 34.7150 -10.1203 -19.6823 6.2982 -5752.2231 -2926.8056 -2247.1593 31.4305 13.1186 -73.1187 -117.0325 67.7886 14.6973 -1567.2647 -1360.2359 -822.0916 -18.6284 22.8560 49.7516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 545.9654999999999 AuxInfo=1/0/N:35,34,36,33,37,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(2,3)(4,5);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3,4.3,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3C3HHHHHHHH/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;s2;s34;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282826 0.000000 2.898936 1.457448 0.000000 3.550756 2.355676 1.352287 0.000000 4.491440 3.654298 2.356149 1.430348 0.000000 5.198259 4.076105 2.669803 2.091260 1.094290 0.000000 4.213095 3.922940 2.649316 2.075841 1.093602 1.785682 0.000000 5.150645 4.364311 3.237679 2.018019 1.091091 1.795025 1.792836 0.000000 3.474091 2.391074 1.238957 2.259832 2.636809 2.572642 2.693461 3.697508 0.000000 3.062422 1.457796 2.531755 2.792099 4.222162 4.743143 4.699080 4.629649 3.664098 0.000000 3.890862 2.475746 3.731616 4.101258 5.529171 5.972421 6.034284 5.910364 4.745599 1.344421 0.000000 4.726444 3.464383 4.621234 4.758126 6.161947 6.648452 6.736881 6.380231 5.703850 2.125832 1.085748 0.000000 4.069863 2.743464 4.095586 4.751678 6.158094 6.503830 6.593939 6.675133 4.912876 2.125868 1.088544 1.852493 0.000000 3.449815 2.170867 2.767262 2.477049 3.831233 4.487424 4.386149 3.999509 3.999314 1.086701 2.104493 2.450342 3.082990 0.000000 2.077110 3.233569 3.002238 2.909087 3.334670 4.278958 2.824674 3.755072 3.588942 3.836173 5.014444 5.677494 5.536237 3.638316 0.000000 2.902889 4.461836 4.243332 4.077443 4.255270 5.219095 3.559405 4.530320 4.702914 5.001265 6.109026 6.700699 6.623098 4.742316 1.269534 0.000000 3.166899 5.155722 5.163869 5.194022 5.463196 6.388060 4.731675 5.787471 5.558881 5.704622 6.657589 7.245170 7.054092 5.575148 2.286044 1.261906 0.000000 2.493804 4.774156 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5.166901 3.743347 3.541287 2.929153 2.067469 4.155463 4.839756 4.747156 5.917892 0.000000 2.910560 4.357438 5.243994 5.356759 6.368265 7.300174 6.202057 6.606379 6.148381 4.097933 4.435771 4.688737 4.844111 4.091207 3.540545 3.692666 3.504312 2.882978 4.837939 5.252833 4.846548 6.354799 1.263583 0.000000 2.078937 3.118569 4.065971 4.239016 5.370324 6.238659 5.324878 5.684150 5.034508 2.857038 3.337345 3.744203 3.808279 2.931753 2.926642 3.506538 3.684654 3.143272 4.746204 4.850850 4.168555 5.926038 2.284833 1.267266 0.000000 3.928572 5.071637 6.009390 5.985034 7.031217 7.985728 6.965234 7.140016 7.009806 4.520106 4.667389 4.665372 5.157387 4.390131 4.414881 4.534184 4.380992 3.909432 5.914057 6.353470 5.921260 7.455336 2.005121 1.100734 2.000357 0.000000 3.167004 5.064461 5.924904 6.714412 7.599885 8.265407 7.163705 8.263826 6.235087 5.628420 5.853732 6.544689 5.610321 6.187596 4.742958 4.838810 4.162076 2.089283 2.976492 3.567901 3.721735 4.468130 2.927593 3.528018 3.716454 4.410354 0.000000 2.914482 4.338781 5.366788 6.291726 7.313569 7.884491 7.025036 8.034624 5.692028 4.893207 4.961266 5.713097 4.561009 5.619029 4.844622 5.252195 4.845996 2.913115 3.590111 3.772253 3.561190 4.640299 3.527670 3.707710 3.541299 4.552325 1.259350 0.000000 2.098098 3.098809 4.193140 5.166436 6.261414 6.783695 6.091388 7.004090 4.585993 3.725426 3.881834 4.745150 3.513939 4.523811 4.170277 4.854322 4.761475 3.184453 3.772949 3.596817 2.966347 4.487206 3.743619 3.562586 2.968153 4.438226 2.286401 1.271589 0.000000 3.939296 5.060540 6.174088 7.171219 8.244518 8.751477 8.008065 8.990202 6.454745 5.537905 5.372706 6.077681 4.785542 6.356671 5.921835 6.354655 5.922927 3.937987 4.482149 4.635932 4.453357 5.380498 4.397129 4.545265 4.416841 5.253364 2.001947 1.102649 2.005017 0.000000 3.922547 5.202766 4.762110 4.328814 4.197913 5.180856 3.454336 4.268163 5.187099 5.670318 6.847529 7.373023 7.457148 5.243737 2.001256 1.101072 2.004492 3.923779 4.395744 4.522759 4.404997 5.211125 4.422604 4.537285 4.382195 5.243072 5.916481 6.353233 5.927974 7.455675 0.000000 4.320667 3.882321 3.725210 5.020384 5.484502 5.321543 5.297767 6.559854 2.883437 5.263880 5.851087 6.934608 5.457347 6.029407 5.383763 6.270600 6.643196 5.915266 4.879273 3.713033 2.948782 3.612527 7.298378 7.140477 6.194913 8.112290 5.715109 5.014302 4.208591 5.416890 7.018570 0.000000 3.942990 3.754351 4.136220 5.479568 6.229563 6.250504 6.072367 7.248303 3.682704 4.983862 5.307798 6.375303 4.727446 5.894339 5.495404 6.355960 6.539242 5.393409 4.641098 3.704230 2.987795 3.862353 6.632729 6.489872 5.631169 7.425117 4.735501 3.869960 3.164072 4.096005 7.259353 1.463763 0.000000 4.288465 3.604872 4.309988 5.624924 6.589425 6.602208 6.639900 7.539570 4.123986 4.547320 4.556126 5.572873 3.792846 5.573024 6.011169 6.992383 7.231042 5.991123 5.648582 4.824269 3.955571 5.142690 6.859424 6.514800 5.583289 7.317291 5.112120 4.011613 3.175454 4.038315 7.919565 2.466673 1.371919 0.000000 4.975790 3.620445 4.154031 5.392704 6.339600 6.179917 6.593211 7.257656 3.955603 4.425257 4.400042 5.371122 3.691225 5.418708 6.454999 7.569834 8.008955 7.011553 6.717678 5.780522 4.750873 6.054197 7.740504 7.217488 6.139671 7.942075 6.342693 5.229424 4.225916 5.306646 8.396900 2.816352 2.402864 1.410896 0.000000 5.375328 3.852015 3.872488 5.053301 5.744787 5.371532 6.025851 6.703128 3.361100 4.819365 5.090376 6.067373 4.612816 5.658132 6.481406 7.618437 8.204288 7.505927 6.970023 5.876097 4.825020 5.983207 8.398863 7.888112 6.744249 8.663965 7.155223 6.163229 5.103664 6.396624 8.316675 2.468070 2.835241 2.467830 1.407931 0.000000 5.110689 3.990870 3.668120 4.879572 5.312750 4.912249 5.381090 6.358914 2.785932 5.232612 5.775430 6.814190 5.412840 5.972047 6.006275 7.040668 7.607289 7.049525 6.192247 5.005577 4.075105 4.932781 8.226119 7.877124 6.791354 8.764657 6.907776 6.088894 5.110709 6.452124 7.689823 1.463545 2.493467 2.835381 2.402552 1.374385 0.000000 5.750569 4.600202 3.948403 4.986690 5.140796 4.555432 5.209071 6.175979 2.887111 5.836401 6.507404 7.515839 6.262385 6.442438 6.321370 7.325096 7.987260 7.670844 6.685453 5.448729 4.580390 5.242450 8.911063 8.570444 7.470446 9.466571 7.741292 7.009554 6.026989 7.442611 7.845097 2.194987 3.473551 3.919738 3.395295 2.143180 1.084710 0.000000 6.179559 4.390947 4.297337 5.301693 5.932365 5.422355 6.368553 6.813551 3.846697 5.163504 5.383995 6.261837 4.979020 5.919255 7.129101 8.314034 9.000742 8.424220 7.955179 6.846946 5.754501 6.947126 9.205847 8.597493 7.402080 9.306583 8.142315 7.130424 6.021575 7.358461 8.936367 3.459096 3.919630 3.441385 2.162476 1.085076 2.143242 2.485767 0.000000 5.555797 4.019413 4.727628 5.849165 6.906275 6.759457 7.282530 7.737508 4.730911 4.487512 4.165509 5.006405 3.353638 5.497966 7.080796 8.230786 8.682879 7.637846 7.565898 6.704296 5.644799 7.057857 8.124568 7.484642 6.403433 8.088620 6.858548 5.670711 4.674771 5.635386 9.061783 3.901878 3.378653 2.156820 1.086829 2.155082 3.379305 4.285252 2.472506 0.000000 2.652768 1.084837 2.120993 3.280278 4.470495 4.714848 4.684509 5.283839 2.593097 2.154808 2.679804 3.761801 2.498005 3.093750 4.030412 5.198122 5.739695 5.021580 5.210325 4.443520 3.222134 5.092622 5.512924 4.877189 3.704965 5.625905 4.906565 3.993980 2.730786 4.545670 6.023011 3.194703 2.858166 2.535992 2.603604 3.048147 3.322564 4.118704 3.723563 3.064656 0.000000 4.416171 3.975256 4.946455 6.200062 7.283690 7.407437 7.334391 8.174992 4.958338 4.679228 4.437650 5.368190 3.538860 5.743367 6.335026 7.256091 7.366245 5.901651 5.817142 5.193096 4.420514 5.632786 6.572118 6.233218 5.417059 6.960657 4.710245 3.511930 2.850210 3.307394 8.249525 3.452987 2.136495 1.083607 2.166620 3.441239 3.917843 5.002091 4.322499 2.477543 2.946383 0.000000 3.785857 4.211692 4.666304 5.955472 6.683742 6.831125 6.382002 7.680379 4.282653 5.415975 5.744225 6.784274 5.179602 6.289118 5.419901 6.105362 6.085494 4.745871 3.890191 3.120063 2.721487 3.307844 6.133320 6.180564 5.499731 7.157886 3.934045 3.209257 2.822447 3.430911 7.065395 2.195137 1.083182 2.136238 3.391993 3.917529 3.473139 4.367184 5.001898 4.279900 3.432056 2.471232 0.000000 3.483893 3.199594 2.838994 4.075549 4.488282 4.452342 4.219308 5.557996 1.993229 4.650040 5.449880 6.519661 5.253326 5.282995 4.296847 5.191131 5.654792 5.167995 4.215194 3.017123 2.075561 3.077368 6.545120 6.381707 5.429506 7.372332 5.330141 4.765358 3.884478 5.382275 5.899666 1.144468 2.047483 3.012967 3.366000 3.008612 2.036226 2.526583 3.909849 4.392237 2.793434 3.901615 2.530656 0.000000 4.975149 4.846989 4.545295 5.765866 6.026145 5.821204 5.687548 7.114355 3.567504 6.266273 6.906066 7.990971 6.520937 6.978168 5.874809 6.610247 6.898069 6.225578 4.849205 3.668045 3.242930 3.245995 7.822541 7.813398 6.959504 8.834494 6.080292 5.536013 4.912867 5.926806 7.308525 1.097180 2.166526 3.353450 3.796901 3.355870 2.168648 2.523071 4.268405 4.880073 4.235106 4.264905 2.527945 1.747187 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:35,34,36,33,37,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(2,3)(4,5);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3,4.3,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3C3HHHHHHHH/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;s2;s34;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409669 0.1363813 0.1247472 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= 2.99D+03 4.60D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 1.11D+03 9.11D+00. 135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 2.52D+01 7.94D-01. 135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 2.22D-01 7.06D-02. 135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 5.63D-04 2.76D-03. 135 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 9.49D-07 1.07D-04. 52 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 1.44D-09 3.06D-06. 3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 1.60D-12 1.15D-07. 2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 2.31D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 867 with 138 vectors. Isotropic polarizability for W= 0.000000 321.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.368 41.966 277.491 9.993 22.820 269.734 979.437 85.425 512.548 6.985 81.454 501.711 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 0.000000091 0.000000698 0.000002605 0.000001342 -0.000000999 -0.000001624 0.000002348 0.000002711 0.000005951 -0.000000608 -0.000002868 -0.000003731 0.000000925 -0.000000105 -0.000003110 0.000000766 -0.000000711 -0.000002251 0.000000741 -0.000001314 -0.000001887 0.000000937 -0.000000831 -0.000002841 0.000000006 -0.000008763 -0.000001315 -0.000002418 0.000001382 0.000001526 0.000000084 0.000003319 -0.000002420 -0.000000693 0.000002503 -0.000000865 -0.000000701 0.000001447 0.000000127 -0.000000633 0.000001046 -0.000001355 0.000001139 -0.000000609 -0.000000276 0.000000479 -0.000001970 -0.000000197 -0.000000405 -0.000001356 -0.000000457 0.000000431 0.000000500 0.000000259 -0.000003685 -0.000003989 0.000002897 0.000006581 -0.000001785 -0.000002997 0.000004420 0.000003853 -0.000000408 0.000000431 -0.000001640 0.000001189 -0.000000049 0.000001501 0.000000362 -0.000000465 0.000000500 -0.000000392 -0.000000217 -0.000000431 -0.000000091 -0.000000428 0.000001340 0.000000206 -0.000001140 0.000000111 0.000004268 0.000002513 -0.000000052 0.000002162 0.000000199 0.000000813 -0.000000008 -0.000000629 0.000000776 0.000002488 0.000000786 -0.000001540 -0.000001012 0.002667894 0.003362405 -0.000379174 -0.000001904 0.000000377 -0.000007205 -0.000005383 0.000002357 0.000006521 0.000001309 -0.000002261 0.000000333 0.000002120 0.000005471 0.000000778 0.000004831 -0.000005815 -0.000000222 -0.000000889 -0.000001338 -0.000001267 0.000000124 0.000000517 -0.000000768 -0.000000485 0.000001817 0.000000383 -0.000001633 0.000004068 -0.000001462 -0.000000334 0.000002147 0.000000260 -0.000002427 -0.000000867 0.000002026 -0.002681390 -0.003365609 0.000384000 0.000006020 0.000003194 -0.000001006 0.003365609 0.000525164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -1553.82249047 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT21771.800S Thu Mar 3 21:41:58 2022 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 0.374779 -0.225006 0.669512 -0.438046 0.281665 -0.524076 0.192109 -0.093348 -0.455177 0.574852 -0.456981 0.481918 -0.443140 0.560279 -0.479341 -0.461520 0.578868 -0.443176 -0.450592 0.557732 -0.470409 0.112535 0.155355 0.084358 0.069825 0.078847 0.168180 -0.00000 -19.16443 -19.16240 -19.15691 -19.15502 -19.15158 -19.15026 -19.14748 -19.14613 -19.14524 -19.11388 -10.30952 -10.30317 -10.29715 -10.29341 -10.29035 -10.26262 -10.25925 -10.25472 -10.23686 -10.23389 -10.22839 -10.21537 -10.17090 -10.16717 -10.15429 -3.12700 -3.09380 -1.92954 -1.92947 -1.91854 -1.90121 -1.90093 -1.87735 -1.07965 -1.07829 -1.07140 -1.06621 -1.06283 -0.99767 -0.99040 -0.98693 -0.98446 -0.98143 -0.90744 -0.80460 -0.80374 -0.78011 -0.71907 -0.67019 -0.66524 -0.65044 -0.60988 -0.60188 -0.58953 -0.58805 -0.57158 -0.55826 -0.54171 -0.51987 -0.50606 -0.49807 -0.49635 -0.49249 -0.48971 -0.48423 -0.48206 -0.47961 -0.47681 -0.47475 -0.46529 -0.46448 -0.46252 -0.45500 -0.45296 -0.44474 -0.42766 -0.42379 -0.41920 -0.40570 -0.40429 -0.39820 -0.39080 -0.38948 -0.38112 -0.36576 -0.35245 -0.34624 -0.34247 -0.34037 -0.32685 -0.31724 -0.31627 -0.31443 -0.30941 -0.30811 -0.30525 -0.30470 -0.30063 -0.29530 -0.29346 -0.28147 -0.27973 -0.26224 -0.25003 -0.24933 -0.24809 -0.24614 -0.20225 -0.20084 -0.20028 -0.18047 -0.14062 -0.05983 -0.04977 -0.04651 -0.02302 0.00861 0.01397 0.02479 0.03119 0.03258 0.03491 0.03852 0.04795 0.05338 0.05714 0.07008 0.07159 0.08878 0.09135 0.10247 0.11056 0.11730 0.12437 0.13791 0.13983 0.14482 0.14882 0.15161 0.15358 0.16018 0.16532 0.16996 0.17895 0.18334 0.18482 0.19491 0.20260 0.21152 0.21657 0.23325 0.23513 0.24817 0.26332 0.26635 0.27150 0.27490 0.28520 0.29865 0.30843 0.32017 0.33344 0.33676 0.34292 0.35240 0.36460 0.36848 0.37889 0.38153 0.39093 0.40280 0.40921 0.41762 0.43015 0.43506 0.45129 0.48306 0.48991 0.49621 0.49976 0.50747 0.52100 0.53519 0.54209 0.54734 0.55390 0.55707 0.56539 0.56726 0.57163 0.57672 0.58846 0.59502 0.59755 0.60132 0.60262 0.61170 0.61266 0.61661 0.61775 0.62186 0.62776 0.64035 0.65793 0.67051 0.67888 0.68499 0.69926 0.70354 0.71008 0.71342 0.72630 0.73914 0.74340 0.76598 0.77114 0.78367 0.78708 0.79522 0.80278 0.80549 0.81714 0.82180 0.82638 0.83008 0.83518 0.84209 0.84856 0.85102 0.85368 0.85751 0.85947 0.86926 0.87201 0.88012 0.88670 0.89424 0.89732 0.90080 0.91495 0.92640 0.93331 0.95380 0.96029 0.96926 0.97825 0.98609 0.99128 1.00773 1.01408 1.01780 1.03168 1.04728 1.04931 1.06382 1.06418 1.07484 1.09511 1.10299 1.11270 1.11515 1.12262 1.13012 1.14681 1.14893 1.15334 1.15984 1.16853 1.17510 1.18880 1.20486 1.21559 1.22528 1.23381 1.23561 1.25242 1.26239 1.29040 1.29570 1.29977 1.30277 1.32035 1.32369 1.34196 1.35685 1.37617 1.39325 1.39381 1.42089 1.42488 1.43207 1.43548 1.43877 1.44435 1.44873 1.45779 1.46001 1.46307 1.47214 1.48275 1.49443 1.51304 1.52058 1.52525 1.53767 1.55045 1.57226 1.58530 1.59985 1.61540 1.64288 1.68070 1.69439 1.69791 1.70363 1.70980 1.71400 1.72117 1.72263 1.72841 1.73713 1.74646 1.75340 1.75722 1.77392 1.78291 1.79114 1.79965 1.81111 1.81463 1.82610 1.83978 1.84338 1.84968 1.86496 1.87131 1.88280 1.89676 1.90262 1.90799 1.91701 1.92772 1.93989 1.94479 1.96376 1.98017 1.99657 2.00051 2.01624 2.03429 2.03720 2.04385 2.05249 2.06191 2.08208 2.09389 2.10302 2.12031 2.13026 2.13064 2.13855 2.14364 2.15786 2.15940 2.17104 2.17508 2.19383 2.19775 2.19890 2.21045 2.21655 2.21932 2.22762 2.24759 2.26887 2.28014 2.28927 2.30643 2.31931 2.34278 2.35286 2.35852 2.36118 2.37126 2.37487 2.38924 2.39727 2.43250 2.46785 2.51808 2.52487 2.53900 2.54241 2.55064 2.55584 2.57494 2.59545 2.60205 2.62272 2.65202 2.67020 2.67657 2.68100 2.68321 2.68645 2.69074 2.69345 2.72385 2.80710 2.84389 2.88967 2.89199 2.89716 2.90082 2.90172 2.90434 2.91363 2.91793 2.94179 2.94471 3.03776 3.05427 3.06486 3.07339 3.10573 3.12513 3.18014 3.25472 5.84676 9.13860 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 0.373751 -0.375115 0.669531 -0.437857 -0.205302 0.154377 0.176999 0.155662 -0.524115 0.027470 -0.349663 0.134901 0.121878 0.165081 -0.455071 0.437382 -0.456969 0.482845 -0.443782 0.431977 -0.478646 0.127626 -0.461560 0.438413 -0.443200 0.140381 -0.450476 0.429887 -0.470761 0.128136 0.137540 -0.449199 -0.035687 -0.095834 -0.112201 -0.088825 -0.023376 0.187998 0.167744 0.182548 0.150534 0.180315 0.191158 0.362548 0.200958 -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 0.373751 -0.224581 0.669531 -0.437857 0.281736 -0.524115 0.192551 -0.092884 -0.455071 0.574921 -0.456969 0.482845 -0.443782 0.559603 -0.478646 -0.461560 0.578793 -0.443200 -0.450476 0.558023 -0.470761 0.114306 0.155471 0.084481 0.070348 0.078919 0.164622 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 992.924 93.898 517.020 11.795 84.692 503.905 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6682 -3.0474 -1.1152 10.1983 -167.2845 -167.5498 -171.6136 18.5911 6.0584 -4.0103 1.5314 1.2661 -2.7976 18.5911 6.0584 -4.0103 -25.4564 9.8918 -21.8453 35.8845 -23.4028 1.1082 34.6140 -10.0628 -19.5692 6.3077 -5753.4482 -2925.4562 -2246.7835 36.5632 13.2645 -74.0490 -117.6189 67.8987 14.7084 -1569.5817 -1362.1653 -822.2819 -18.8814 22.5163 49.8120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1553.8224905 6.692E-9 2.783E-6 1.1208672,0.9433215,-2.0641887,13.8313854,4.4855286,-2.9750185 C01 [X(C15H18O10Rh2)] -3.8029588 -1.2012288 -0.4394649 0.|0.|0.|0.|0.|0. 0.000000673 -0.000000592 -0.000000322 0.000000179 0.000000408 -0.000000338 0.000002659 0.000000526 0.000001789 -0.000000119 -0.000000565 -0.000002042 0.000000870 -0.000000566 -0.000002097 0.000000818 -0.000000680 -0.000002166 0.000000878 -0.000001060 -0.000001601 0.000000817 -0.000000595 -0.000002432 -0.000001164 -0.000000930 -0.000004681 -0.000000232 0.000000734 -0.000000415 -0.000000523 0.000001765 -0.000000828 -0.000000789 0.000002176 -0.000000890 -0.000000707 0.000001783 -0.000000241 -0.000000150 0.000001072 -0.000001242 0.000000574 -0.000000393 -0.000000587 0.000000542 -0.000001217 -0.000000274 0.000000234 -0.000001345 0.000000620 -0.000000862 -0.000000755 0.000000635 0.000001566 -0.000002016 0.000001312 -0.000000903 -0.000000372 0.000002842 -0.000000890 -0.000000646 -0.000000001 0.000000573 -0.000001668 0.000000961 -0.000000107 0.000000138 0.000000904 -0.000000435 0.000000541 0.000000487 -0.000000245 0.000000905 0.000000055 -0.000000490 0.000000974 0.000000266 -0.000000377 -0.000000300 0.000002099 -0.000000313 0.000000114 0.000001735 -0.000000533 0.000001260 0.000001016 -0.000000802 0.000000694 0.000002053 0.000000765 -0.000001339 -0.000000711 0.000012688 0.000016370 -0.000002777 -0.000000400 -0.000000991 0.000000694 0.000000805 0.000001566 0.000000633 -0.000001053 0.000001329 -0.000000386 -0.000000421 -0.000000181 0.000000615 -0.000000159 0.000000475 -0.000000591 0.000000100 -0.000001215 -0.000000520 -0.000000086 0.000000690 -0.000000717 -0.000000739 0.000001391 0.000000098 -0.000000368 0.000000547 -0.000000317 -0.000000514 0.000000534 0.000001303 -0.000000265 -0.000000370 0.000001247 -0.000011519 -0.000017502 0.000004127 0.000000425 -0.000000692 0.000000684 545.9654999999999 AuxInfo=1/0/N:35,34,36,33,37,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(2,3)(4,5);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3,4.3,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3C3HHHHHHHH/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;s2;s34;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-65 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:35,34,36,33,37,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(2,3)(4,5);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3,4.3,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3C3HHHHHHHH/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;s2;s34;s33;s32;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 R50 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 9 10 10 11 11 15 16 16 17 18 18 18 19 20 20 21 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 41 4 9 5 6 7 8 44 11 14 12 13 16 17 31 18 19 23 27 20 21 22 44 24 25 26 28 29 30 33 37 44 45 34 43 35 42 36 40 37 39 38 2.2828 2.0771 2.4938 2.098 2.0789 2.0981 1.4574 1.4578 1.0848 1.3523 1.239 1.4303 1.0943 1.0936 1.0911 1.9932 1.3444 1.0867 1.0857 1.0885 1.2695 1.2619 1.1011 2.0783 2.0911 2.0675 2.0893 1.2557 1.2739 1.1025 2.0756 1.2636 1.2673 1.1007 1.2593 1.2716 1.1026 1.4638 1.4635 1.1445 1.0972 1.3719 1.0832 1.4109 1.0836 1.4079 1.0868 1.3744 1.0851 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 1 20 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 9 9 21 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 9 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 21 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 44 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 41 10 41 41 4 9 9 5 6 7 8 7 8 8 44 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 44 44 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 43 43 35 42 42 36 40 40 37 39 39 36 38 38 21 32 32 95.6296 96.0845 91.1603 89.936 87.0795 89.2384 89.5281 86.4425 86.3457 87.3692 89.9711 90.5645 99.2392 107.8662 97.5294 120.559 112.2545 115.0888 113.8904 124.7415 121.3463 115.6878 111.1599 109.9465 105.5362 109.4055 110.446 110.2968 121.1098 124.0841 116.3557 119.5374 121.6719 121.4451 116.8593 118.3044 129.1265 114.9873 115.8862 118.296 87.1854 87.7163 87.8728 86.9511 89.2984 89.9088 90.7973 89.5442 118.2183 128.7157 116.2386 115.0441 118.8573 113.1788 126.8645 117.8458 129.0553 115.8356 115.1091 118.862 118.8007 129.2115 115.7371 115.0496 117.6385 116.815 102.756 114.8028 101.9641 115.0001 102.3947 120.8528 118.2875 120.4917 119.4092 120.4824 120.012 122.2039 118.8555 118.9405 119.4206 119.7607 120.7984 120.8091 118.1803 120.8218 93.4654 131.6397 130.3754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 -2 182.7091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.5656 187.2448 174.1366 175.5891 177.4844 179.7966 180.5274 180.3302 180.5774 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 41 41 41 41 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 2 15 15 18 18 29 29 16 20 20 44 2 15 18 29 2 18 21 25 1 1 10 10 41 41 1 1 3 3 41 41 2 9 2 4 3 3 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 19 22 22 1 1 20 20 18 18 23 26 18 18 27 30 37 37 44 44 45 45 33 33 44 44 45 45 33 33 37 37 45 45 32 32 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 1 1 1 1 17 19 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 9 9 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 20 20 21 21 21 21 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 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 21 21 21 21 27 23 25 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 4 4 9 9 5 5 5 44 44 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 21 21 44 44 44 44 24 24 25 25 28 28 29 29 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 44 44 44 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 3 10 41 3 10 41 3 10 41 3 10 41 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 44 20 44 20 44 20 44 28 24 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 5 5 44 44 6 7 8 21 32 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 44 1 44 9 32 9 32 25 26 1 1 29 30 1 1 34 43 34 43 34 43 36 38 36 38 36 38 9 21 9 21 9 21 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 38 37.3063 -89.1096 151.4192 -52.5262 -178.942 61.5868 126.9464 0.5305 -118.9407 -142.4903 91.0938 -28.3774 37.6882 -51.6382 127.6861 -142.5183 -89.1361 -178.4625 0.8619 90.6575 152.0665 62.7401 -117.9355 -28.1399 176.6619 -0.8225 -87.299 85.5424 0.2131 0.6494 -88.76 90.6627 -179.6808 90.0671 0.6577 -179.9196 -90.2631 -89.0639 -178.4732 0.9494 90.606 -179.7982 90.7924 -89.7849 -0.1284 -179.1584 -10.3244 85.261 -105.9049 -1.8599 166.9741 -89.2258 79.6082 -1.4182 -0.9726 -2.7002 166.1097 176.3454 -88.0333 -0.9297 86.3979 -176.4386 1.0368 87.4769 -85.2789 -93.885 84.4318 23.3092 -158.374 163.9923 -17.6909 -98.3288 79.9218 148.9516 -32.7978 9.3052 -172.4442 167.2024 -11.1781 -24.6409 153.5571 60.7812 -60.5163 -179.4572 -51.1778 106.0762 177.6595 -0.5112 -0.5388 -178.7095 0.5413 -179.5191 0.2622 -179.677 -0.703 87.0449 -88.5777 0.3067 -86.9043 87.2233 -1.2984 85.8885 -88.2643 -0.752 -88.4224 87.142 -2.089 178.3867 2.9197 -164.2238 -177.5513 15.3051 51.8537 -105.856 -140.3853 61.9049 1.0105 -179.1151 0.1618 -179.7134 2.0157 -178.5035 -2.1533 178.3629 -7.7156 179.2152 102.9299 -70.1393 -146.7626 40.1681 7.4877 -177.4648 -103.6129 71.4347 146.4551 -38.4973 -110.7896 38.7725 10.5942 160.1563 129.8614 -80.5765 3.1301 -173.3011 176.0468 -0.3844 2.0923 -177.8223 178.5405 -1.3741 -2.3155 179.3102 177.599 -0.7753 -2.6882 -177.6045 175.6688 0.7525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00355 0.00092 0.00123 0.00197 0.00328 0.00428 0.00543 0.00574 0.00589 0.00658 0.00692 0.00744 0.00770 0.00850 0.00930 0.01150 0.01184 0.01310 0.01453 0.01524 0.01835 0.01874 0.01950 0.01999 0.02093 0.02187 0.02268 0.02442 0.02568 0.02697 0.02824 0.02876 0.02971 0.03015 0.03046 0.03197 0.03325 0.03448 0.04018 0.04191 0.04648 0.04815 0.04933 0.05351 0.05514 0.05810 0.05985 0.06241 0.06365 0.06625 0.07173 0.07786 0.08181 0.08472 0.08711 0.08805 0.08841 0.08929 0.09658 0.10036 0.10433 0.10842 0.11138 0.11270 0.11416 0.11570 0.11673 0.11722 0.12024 0.12753 0.12822 0.12916 0.13441 0.13606 0.14299 0.14353 0.14451 0.14672 0.15894 0.17358 0.17794 0.18408 0.18792 0.18935 0.19157 0.19263 0.20490 0.20702 0.21998 0.24671 0.25976 0.27597 0.29779 0.32456 0.32527 0.32560 0.32939 0.33099 0.33560 0.33904 0.34167 0.34421 0.34936 0.35792 0.36259 0.36372 0.36520 0.36559 0.36897 0.36985 0.37162 0.37315 0.37571 0.38412 0.39125 0.42484 0.45831 0.47389 0.51641 0.52108 0.52303 0.53529 0.55481 0.57770 0.60441 0.61972 0.62698 0.63473 0.70734 R16 R31 A88 A89 D138 1 0.56490 -0.36151 -0.32846 0.29567 -0.21400 D140 D142 D114 D116 A55 Angle between quadratic step and forces= 76.08 degrees. 1 2 0.00007304 0.00000000 0.00000000 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 4.31392 3.92517 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2.13286 2.07442 2.07590 2.08428 2.09022 2.10833 2.10852 2.06264 2.10874 1.63128 2.29755 2.27548 3.18888 3.23873 3.26804 3.03926 3.06461 3.09769 3.13804 3.15080 3.14735 3.15167 0.65112 -1.55526 2.64276 -0.91675 -3.12313 1.07489 2.21563 0.00926 -2.07591 -2.48693 1.58989 -0.49528 0.65778 -0.90126 2.22854 -2.48741 -1.55572 -3.11476 0.01504 1.58227 2.65406 1.09502 -2.05836 -0.49113 3.08333 -0.01436 -1.52366 1.49300 0.00372 0.01133 -1.54915 1.58236 -3.13602 1.57197 0.01148 -3.14019 -1.57539 -1.55446 -3.11494 0.01657 1.58137 -3.13807 1.58463 -1.56704 -0.00224 -3.12690 -0.18019 1.48809 -1.84839 -0.03246 2.91425 -1.55728 1.38943 -0.02475 -0.01697 -0.04713 2.89916 3.07781 -1.53647 -0.01623 1.50793 -3.07943 0.01810 1.52676 -1.48840 -1.63860 1.47361 0.40682 -2.76415 2.86220 -0.30876 -1.71616 1.39490 2.59970 -0.57243 0.16241 -3.00972 2.91823 -0.19510 -0.43007 2.68008 1.06083 -1.05621 -3.13212 -0.89322 1.85138 3.10074 -0.00892 -0.00940 -3.11907 0.00945 -3.13320 0.00458 -3.13595 -0.01227 1.51922 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-0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00006 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00011 0.00002 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00003 0.00004 0.00004 0.00002 0.00003 -0.00014 -0.00000 -0.00015 -0.00000 -0.00015 -0.00000 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 4.31390 3.92517 4.71260 3.96465 3.92863 3.96482 2.75418 2.75484 2.05004 2.55545 2.34130 2.70297 2.06791 2.06661 2.06186 3.76662 2.54059 2.05357 2.05177 2.05705 2.39907 2.38466 2.08072 3.92735 3.95165 3.90695 3.94818 2.37289 2.40724 2.08343 3.92235 2.38783 2.39478 2.08009 2.37983 2.40295 2.08370 2.76612 2.76571 2.16264 2.07337 2.59255 2.04692 2.66621 2.04772 2.66060 2.05381 2.59721 2.05050 2.04980 1.66907 1.67697 1.59106 1.56965 1.51983 1.55750 1.56255 1.50871 1.50702 1.52488 1.57030 1.58065 1.73206 1.88261 1.70221 2.10416 1.95921 2.00868 1.98777 2.17715 2.11789 2.01914 1.94011 1.91893 1.84195 1.90949 1.92765 1.92504 2.11373 2.16568 2.03079 2.08632 2.12357 2.11962 2.03958 2.06480 2.25368 2.00691 2.02259 2.06466 1.52167 1.53094 1.53367 1.51759 1.55855 1.56920 1.58471 1.56284 2.06330 2.24652 2.02874 2.00790 2.07444 1.97533 2.21423 2.05680 2.25244 2.02171 2.00903 2.07453 2.07346 2.25517 2.01999 2.00799 2.05318 2.03880 1.79342 2.00369 1.77961 2.00713 1.78713 2.10928 2.06450 2.10298 2.08408 2.10282 2.09460 2.13286 2.07442 2.07590 2.08428 2.09022 2.10833 2.10851 2.06264 2.10874 1.63127 2.29763 2.27545 3.18890 3.23873 3.26803 3.03926 3.06460 3.09770 3.13804 3.15081 3.14736 3.15167 0.65106 -1.55532 2.64271 -0.91680 -3.12318 1.07484 2.21557 0.00920 -2.07596 -2.48698 1.58983 -0.49533 0.65773 -0.90131 2.22849 -2.48747 -1.55578 -3.11482 0.01497 1.58220 2.65400 1.09496 -2.05842 -0.49119 3.08335 -0.01435 -1.52366 1.49300 0.00372 0.01133 -1.54916 1.58236 -3.13603 1.57196 0.01147 -3.14020 -1.57540 -1.55445 -3.11494 0.01657 1.58137 -3.13807 1.58462 -1.56704 -0.00224 -3.12687 -0.18016 1.48810 -1.84838 -0.03246 2.91426 -1.55728 1.38944 -0.02475 -0.01696 -0.04712 2.89917 3.07778 -1.53648 -0.01623 1.50792 -3.07945 0.01810 1.52677 -1.48840 -1.63858 1.47364 0.40684 -2.76412 2.86223 -0.30874 -1.71614 1.39492 2.59972 -0.57241 0.16242 -3.00970 2.91824 -0.19509 -0.43000 2.68015 1.06083 -1.05621 -3.13212 -0.89328 1.85141 3.10074 -0.00892 -0.00940 -3.11907 0.00945 -3.13320 0.00457 -3.13596 -0.01227 1.51922 -1.54597 0.00537 -1.51675 1.52235 -0.02266 1.49903 -1.54051 -0.01312 -1.54326 1.52092 -0.03648 3.11342 0.05096 -2.86624 -3.09885 0.26713 0.90504 -1.84765 -2.45017 1.08033 0.01764 -3.12615 0.00283 -3.13659 0.03518 -3.11548 -0.03758 3.11302 -0.13471 3.12786 1.79642 -1.22420 -2.56153 0.70104 0.13072 -3.09731 -1.80835 1.24681 2.55615 -0.67188 -1.93379 0.67671 0.18476 2.79525 2.26636 -1.40633 0.05466 -3.02466 3.07261 -0.00671 0.03652 -3.10359 3.11614 -0.02397 -0.04043 3.12954 3.09968 -0.01354 -0.04692 -3.09978 3.06600 0.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000001 0.000308 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.334753e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 9 10 10 11 11 15 16 16 17 18 18 18 19 20 20 21 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 2 15 18 21 25 29 3 10 41 4 9 5 6 7 8 44 11 14 12 13 16 17 31 18 19 23 27 20 21 22 44 24 25 26 28 29 30 33 37 44 45 34 43 35 42 36 40 37 39 38 2.2828 2.0771 2.4938 2.098 2.0789 2.0981 1.4574 1.4578 1.0848 1.3523 1.239 1.4303 1.0943 1.0936 1.0911 1.9932 1.3444 1.0867 1.0857 1.0885 1.2695 1.2619 1.1011 2.0783 2.0911 2.0675 2.0893 1.2557 1.2739 1.1025 2.0756 1.2636 1.2673 1.1007 1.2593 1.2716 1.1026 1.4638 1.4635 1.1445 1.0972 1.3719 1.0832 1.4109 1.0836 1.4079 1.0868 1.3744 1.0851 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 1 20 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 44 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 9 9 21 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 9 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 21 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 44 44 44 15 21 25 29 18 21 25 21 25 29 29 29 3 10 41 10 41 41 4 9 9 5 6 7 8 7 8 8 44 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 44 44 24 25 26 26 24 28 29 30 30 28 37 44 45 44 45 45 34 43 43 35 42 42 36 40 40 37 39 39 36 38 38 21 32 32 95.6296 96.0845 91.1603 89.936 87.0795 89.2384 89.5281 86.4425 86.3457 87.3692 89.9711 90.5645 99.2392 107.8662 97.5294 120.559 112.2545 115.0888 113.8904 124.7415 121.3463 115.6878 111.1599 109.9465 105.5362 109.4055 110.446 110.2968 121.1098 124.0841 116.3557 119.5374 121.6719 121.4451 116.8593 118.3044 129.1265 114.9873 115.8862 118.296 87.1854 87.7163 87.8728 86.9511 89.2984 89.9088 90.7973 89.5442 118.2183 128.7157 116.2386 115.0441 118.8573 113.1788 126.8645 117.8458 129.0553 115.8356 115.1091 118.862 118.8007 129.2115 115.7371 115.0496 117.6385 116.815 102.756 114.8028 101.9641 115.0001 102.3947 120.8528 118.2875 120.4917 119.4092 120.4824 120.012 122.2039 118.8555 118.9405 119.4206 119.7607 120.7984 120.8091 118.1803 120.8218 93.4654 131.6397 130.3754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 -2 182.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.5656 187.2448 174.1366 175.5891 177.4844 179.7966 180.5274 180.3302 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 41 41 41 41 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 2 15 15 18 18 29 29 16 20 20 44 2 15 18 29 2 18 21 25 1 1 10 10 41 41 1 1 3 3 41 41 2 9 2 4 3 3 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 19 22 22 1 1 20 20 18 18 23 26 18 18 27 30 37 37 44 44 45 45 33 33 44 44 45 45 33 33 37 37 45 45 32 32 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 1 1 1 1 17 19 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 9 9 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 20 20 21 21 21 21 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 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 21 21 21 21 27 23 25 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 4 4 9 9 5 5 5 44 44 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 21 21 44 44 44 44 24 24 25 25 28 28 29 29 33 33 33 33 33 33 37 37 37 37 37 37 44 44 44 44 44 44 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 10 41 3 10 41 3 10 41 3 10 41 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 44 20 44 20 44 20 44 28 24 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 5 5 44 44 6 7 8 21 32 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 44 1 44 9 32 9 32 25 26 1 1 29 30 1 1 34 43 34 43 34 43 36 38 36 38 36 38 9 21 9 21 9 21 35 42 35 42 36 40 36 40 37 39 37 39 32 38 32 37.3063 -89.1096 151.4192 -52.5262 -178.942 61.5868 126.9464 0.5305 -118.9407 -142.4903 91.0938 -28.3774 37.6882 -51.6382 127.6861 -142.5183 -89.1361 -178.4625 0.8619 90.6575 152.0665 62.7401 -117.9355 -28.1399 176.6619 -0.8225 -87.299 85.5424 0.2131 0.6494 -88.76 90.6627 -179.6808 90.0671 0.6577 -179.9196 -90.2631 -89.0639 -178.4732 0.9494 90.606 -179.7982 90.7924 -89.7849 -0.1284 -179.1584 -10.3244 85.261 -105.9049 -1.8599 166.9741 -89.2258 79.6082 -1.4182 -0.9726 -2.7002 166.1097 176.3454 -88.0333 -0.9297 86.3979 -176.4386 1.0368 87.4769 -85.2789 -93.885 84.4318 23.3092 -158.374 163.9923 -17.6909 -98.3288 79.9218 148.9516 -32.7978 9.3052 -172.4442 167.2024 -11.1781 -24.6409 153.5571 60.7812 -60.5163 -179.4572 -51.1778 106.0762 177.6595 -0.5112 -0.5388 -178.7095 0.5413 -179.5191 0.2622 -179.677 -0.703 87.0449 -88.5777 0.3067 -86.9043 87.2233 -1.2984 85.8885 -88.2643 -0.752 -88.4224 87.142 -2.089 178.3867 2.9197 -164.2238 -177.5513 15.3051 51.8537 -105.856 -140.3853 61.9049 1.0105 -179.1151 0.1618 -179.7134 2.0157 -178.5035 -2.1533 178.3629 -7.7156 179.2152 102.9299 -70.1393 -146.7626 40.1681 7.4877 -177.4648 -103.6129 71.4347 146.4551 -38.4973 -110.7896 38.7725 10.5942 160.1563 129.8614 -80.5765 3.1301 -173.3011 176.0468 -0.3844 2.0923 -177.8223 178.5405 -1.3741 -2.3155 179.3102 177.599 -0.7753 -2.6882 -177.6045 175.6688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.282826 0.000000 2.898936 1.457448 0.000000 3.550756 2.355676 1.352287 0.000000 4.491440 3.654298 2.356149 1.430348 0.000000 5.198259 4.076105 2.669803 2.091260 1.094290 0.000000 4.213095 3.922940 2.649316 2.075841 1.093602 1.785682 0.000000 5.150645 4.364311 3.237679 2.018019 1.091091 1.795025 1.792836 0.000000 3.474091 2.391074 1.238957 2.259832 2.636809 2.572642 2.693461 3.697508 0.000000 3.062422 1.457796 2.531755 2.792099 4.222162 4.743143 4.699080 4.629649 3.664098 0.000000 3.890862 2.475746 3.731616 4.101258 5.529171 5.972421 6.034284 5.910364 4.745599 1.344421 0.000000 4.726444 3.464383 4.621234 4.758126 6.161947 6.648452 6.736881 6.380231 5.703850 2.125832 1.085748 0.000000 4.069863 2.743464 4.095586 4.751678 6.158094 6.503830 6.593939 6.675133 4.912876 2.125868 1.088544 1.852493 0.000000 3.449815 2.170867 2.767262 2.477049 3.831233 4.487424 4.386149 3.999509 3.999314 1.086701 2.104493 2.450342 3.082990 0.000000 2.077110 3.233569 3.002238 2.909087 3.334670 4.278958 2.824674 3.755072 3.588942 3.836173 5.014444 5.677494 5.536237 3.638316 0.000000 2.902889 4.461836 4.243332 4.077443 4.255270 5.219095 3.559405 4.530320 4.702914 5.001265 6.109026 6.700699 6.623098 4.742316 1.269534 0.000000 3.166899 5.155722 5.163869 5.194022 5.463196 6.388060 4.731675 5.787471 5.558881 5.704622 6.657589 7.245170 7.054092 5.575148 2.286044 1.261906 0.000000 2.493804 4.774156 5.254485 5.726492 6.367934 7.174703 5.778571 6.904590 5.622594 5.374710 6.012988 6.677479 6.122075 5.608798 3.163163 2.897918 2.078264 0.000000 3.190028 5.176534 5.280240 5.978373 6.327874 6.913775 5.551949 7.070753 5.168420 6.220924 6.994757 7.856763 6.957333 6.577934 3.713874 3.520530 2.930114 2.091127 0.000000 2.933269 4.493633 4.422850 5.260853 5.565042 6.007154 4.828263 6.427824 4.109060 5.724195 6.566121 7.517750 6.493332 6.150438 3.519345 3.684476 3.516653 2.903903 1.255680 0.000000 2.098007 3.260096 3.205175 4.159307 4.633961 5.049256 4.072707 5.547278 2.963285 4.558776 5.439101 6.424281 5.394679 5.035737 2.932606 3.529588 3.717302 3.157752 2.280429 1.273858 0.000000 3.952358 5.235818 4.977646 5.852708 5.971797 6.258844 5.180740 6.889717 4.402341 6.563472 7.420957 8.413878 7.293817 7.010097 4.380697 4.513631 4.387495 3.934338 2.004083 1.102501 2.006804 0.000000 3.179737 5.090916 5.854484 6.058062 6.914837 7.849508 6.556654 7.214923 6.585925 5.113234 5.517074 5.871064 5.799558 5.166901 3.743347 3.541287 2.929153 2.067469 4.155463 4.839756 4.747156 5.917892 0.000000 2.910560 4.357438 5.243994 5.356759 6.368265 7.300174 6.202057 6.606379 6.148381 4.097933 4.435771 4.688737 4.844111 4.091207 3.540545 3.692666 3.504312 2.882978 4.837939 5.252833 4.846548 6.354799 1.263583 0.000000 2.078937 3.118569 4.065971 4.239016 5.370324 6.238659 5.324878 5.684150 5.034508 2.857038 3.337345 3.744203 3.808279 2.931753 2.926642 3.506538 3.684654 3.143272 4.746204 4.850850 4.168555 5.926038 2.284833 1.267266 0.000000 3.928572 5.071637 6.009390 5.985034 7.031217 7.985728 6.965234 7.140016 7.009806 4.520106 4.667389 4.665372 5.157387 4.390131 4.414881 4.534184 4.380992 3.909432 5.914057 6.353470 5.921260 7.455336 2.005121 1.100734 2.000357 0.000000 3.167004 5.064461 5.924904 6.714412 7.599885 8.265407 7.163705 8.263826 6.235087 5.628420 5.853732 6.544689 5.610321 6.187596 4.742958 4.838810 4.162076 2.089283 2.976492 3.567901 3.721735 4.468130 2.927593 3.528018 3.716454 4.410354 0.000000 2.914482 4.338781 5.366788 6.291726 7.313569 7.884491 7.025036 8.034624 5.692028 4.893207 4.961266 5.713097 4.561009 5.619029 4.844622 5.252195 4.845996 2.913115 3.590111 3.772253 3.561190 4.640299 3.527670 3.707710 3.541299 4.552325 1.259350 0.000000 2.098098 3.098809 4.193140 5.166436 6.261414 6.783695 6.091388 7.004090 4.585993 3.725426 3.881834 4.745150 3.513939 4.523811 4.170277 4.854322 4.761475 3.184453 3.772949 3.596817 2.966347 4.487206 3.743619 3.562586 2.968153 4.438226 2.286401 1.271589 0.000000 3.939296 5.060540 6.174088 7.171219 8.244518 8.751477 8.008065 8.990202 6.454745 5.537905 5.372706 6.077681 4.785542 6.356671 5.921835 6.354655 5.922927 3.937987 4.482149 4.635932 4.453357 5.380498 4.397129 4.545265 4.416841 5.253364 2.001947 1.102649 2.005017 0.000000 3.922547 5.202766 4.762110 4.328814 4.197913 5.180856 3.454336 4.268163 5.187099 5.670318 6.847529 7.373023 7.457148 5.243737 2.001256 1.101072 2.004492 3.923779 4.395744 4.522759 4.404997 5.211125 4.422604 4.537285 4.382195 5.243072 5.916481 6.353233 5.927974 7.455675 0.000000 4.320667 3.882321 3.725210 5.020384 5.484502 5.321543 5.297767 6.559854 2.883437 5.263880 5.851087 6.934608 5.457347 6.029407 5.383763 6.270600 6.643196 5.915266 4.879273 3.713033 2.948782 3.612527 7.298378 7.140477 6.194913 8.112290 5.715109 5.014302 4.208591 5.416890 7.018570 0.000000 3.942990 3.754351 4.136220 5.479568 6.229563 6.250504 6.072367 7.248303 3.682704 4.983862 5.307798 6.375303 4.727446 5.894339 5.495404 6.355960 6.539242 5.393409 4.641098 3.704230 2.987795 3.862353 6.632729 6.489872 5.631169 7.425117 4.735501 3.869960 3.164072 4.096005 7.259353 1.463763 0.000000 4.288465 3.604872 4.309988 5.624924 6.589425 6.602208 6.639900 7.539570 4.123986 4.547320 4.556126 5.572873 3.792846 5.573024 6.011169 6.992383 7.231042 5.991123 5.648582 4.824269 3.955571 5.142690 6.859424 6.514800 5.583289 7.317291 5.112120 4.011613 3.175454 4.038315 7.919565 2.466673 1.371919 0.000000 4.975790 3.620445 4.154031 5.392704 6.339600 6.179917 6.593211 7.257656 3.955603 4.425257 4.400042 5.371122 3.691225 5.418708 6.454999 7.569834 8.008955 7.011553 6.717678 5.780522 4.750873 6.054197 7.740504 7.217488 6.139671 7.942075 6.342693 5.229424 4.225916 5.306646 8.396900 2.816352 2.402864 1.410896 0.000000 5.375328 3.852015 3.872488 5.053301 5.744787 5.371532 6.025851 6.703128 3.361100 4.819365 5.090376 6.067373 4.612816 5.658132 6.481406 7.618437 8.204288 7.505927 6.970023 5.876097 4.825020 5.983207 8.398863 7.888112 6.744249 8.663965 7.155223 6.163229 5.103664 6.396624 8.316675 2.468070 2.835241 2.467830 1.407931 0.000000 5.110689 3.990870 3.668120 4.879572 5.312750 4.912249 5.381090 6.358914 2.785932 5.232612 5.775430 6.814190 5.412840 5.972047 6.006275 7.040668 7.607289 7.049525 6.192247 5.005577 4.075105 4.932781 8.226119 7.877124 6.791354 8.764657 6.907776 6.088894 5.110709 6.452124 7.689823 1.463545 2.493467 2.835381 2.402552 1.374385 0.000000 5.750569 4.600202 3.948403 4.986690 5.140796 4.555432 5.209071 6.175979 2.887111 5.836401 6.507404 7.515839 6.262385 6.442438 6.321370 7.325096 7.987260 7.670844 6.685453 5.448729 4.580390 5.242450 8.911063 8.570444 7.470446 9.466571 7.741292 7.009554 6.026989 7.442611 7.845097 2.194987 3.473551 3.919738 3.395295 2.143180 1.084710 0.000000 6.179559 4.390947 4.297337 5.301693 5.932365 5.422355 6.368553 6.813551 3.846697 5.163504 5.383995 6.261837 4.979020 5.919255 7.129101 8.314034 9.000742 8.424220 7.955179 6.846946 5.754501 6.947126 9.205847 8.597493 7.402080 9.306583 8.142315 7.130424 6.021575 7.358461 8.936367 3.459096 3.919630 3.441385 2.162476 1.085076 2.143242 2.485767 0.000000 5.555797 4.019413 4.727628 5.849165 6.906275 6.759457 7.282530 7.737508 4.730911 4.487512 4.165509 5.006405 3.353638 5.497966 7.080796 8.230786 8.682879 7.637846 7.565898 6.704296 5.644799 7.057857 8.124568 7.484642 6.403433 8.088620 6.858548 5.670711 4.674771 5.635386 9.061783 3.901878 3.378653 2.156820 1.086829 2.155082 3.379305 4.285252 2.472506 0.000000 2.652768 1.084837 2.120993 3.280278 4.470495 4.714848 4.684509 5.283839 2.593097 2.154808 2.679804 3.761801 2.498005 3.093750 4.030412 5.198122 5.739695 5.021580 5.210325 4.443520 3.222134 5.092622 5.512924 4.877189 3.704965 5.625905 4.906565 3.993980 2.730786 4.545670 6.023011 3.194703 2.858166 2.535992 2.603604 3.048147 3.322564 4.118704 3.723563 3.064656 0.000000 4.416171 3.975256 4.946455 6.200062 7.283690 7.407437 7.334391 8.174992 4.958338 4.679228 4.437650 5.368190 3.538860 5.743367 6.335026 7.256091 7.366245 5.901651 5.817142 5.193096 4.420514 5.632786 6.572118 6.233218 5.417059 6.960657 4.710245 3.511930 2.850210 3.307394 8.249525 3.452987 2.136495 1.083607 2.166620 3.441239 3.917843 5.002091 4.322499 2.477543 2.946383 0.000000 3.785857 4.211692 4.666304 5.955472 6.683742 6.831125 6.382002 7.680379 4.282653 5.415975 5.744225 6.784274 5.179602 6.289118 5.419901 6.105362 6.085494 4.745871 3.890191 3.120063 2.721487 3.307844 6.133320 6.180564 5.499731 7.157886 3.934045 3.209257 2.822447 3.430911 7.065395 2.195137 1.083182 2.136238 3.391993 3.917529 3.473139 4.367184 5.001898 4.279900 3.432056 2.471232 0.000000 3.483893 3.199594 2.838994 4.075549 4.488282 4.452342 4.219308 5.557996 1.993229 4.650040 5.449880 6.519661 5.253326 5.282995 4.296847 5.191131 5.654792 5.167995 4.215194 3.017123 2.075561 3.077368 6.545120 6.381707 5.429506 7.372332 5.330141 4.765358 3.884478 5.382275 5.899666 1.144468 2.047483 3.012967 3.366000 3.008612 2.036226 2.526583 3.909849 4.392237 2.793434 3.901615 2.530656 0.000000 4.975149 4.846989 4.545295 5.765866 6.026145 5.821204 5.687548 7.114355 3.567504 6.266273 6.906066 7.990971 6.520937 6.978168 5.874809 6.610247 6.898069 6.225578 4.849205 3.668045 3.242930 3.245995 7.822541 7.813398 6.959504 8.834494 6.080292 5.536013 4.912867 5.926806 7.308525 1.097180 2.166526 3.353450 3.796901 3.355870 2.168648 2.523071 4.268405 4.880073 4.235106 4.264905 2.527945 1.747187 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:35,34,36,33,37,32;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(2,3)(4,5);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3,5.3;1.3,3.3,4.3,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhCC3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3C3HHHHHHHH/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;s2;s34;s33;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409669 0.1363813 0.1247472 1 -1553.82249047 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= 3.10D+03 4.72D+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= 1.14D+03 9.47D+00. 135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 2.58D+01 7.95D-01. 135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 2.28D-01 7.12D-02. 135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 5.78D-04 2.72D-03. 135 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 9.74D-07 1.11D-04. 52 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 1.48D-09 3.13D-06. 3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 1.64D-12 1.14D-07. 2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 2.34D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 867 with 138 vectors. Isotropic polarizability for W= 0.000000 322.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16847S Thu Mar 3 22:17:08 2022 -19.16443 -19.16240 -19.15691 -19.15502 -19.15158 -19.15026 -19.14748 -19.14613 -19.14524 -19.11388 -10.30952 -10.30317 -10.29715 -10.29341 -10.29035 -10.26262 -10.25925 -10.25473 -10.23686 -10.23389 -10.22839 -10.21537 -10.17090 -10.16717 -10.15429 -3.12700 -3.09380 -1.92954 -1.92947 -1.91854 -1.90121 -1.90093 -1.87735 -1.07965 -1.07829 -1.07140 -1.06621 -1.06283 -0.99767 -0.99040 -0.98693 -0.98446 -0.98143 -0.90744 -0.80460 -0.80374 -0.78011 -0.71907 -0.67019 -0.66524 -0.65044 -0.60988 -0.60188 -0.58953 -0.58805 -0.57158 -0.55826 -0.54171 -0.51987 -0.50606 -0.49807 -0.49635 -0.49249 -0.48971 -0.48423 -0.48206 -0.47961 -0.47681 -0.47475 -0.46529 -0.46448 -0.46252 -0.45500 -0.45296 -0.44474 -0.42766 -0.42379 -0.41920 -0.40570 -0.40429 -0.39820 -0.39080 -0.38948 -0.38112 -0.36576 -0.35245 -0.34624 -0.34247 -0.34037 -0.32685 -0.31724 -0.31627 -0.31443 -0.30941 -0.30811 -0.30525 -0.30470 -0.30063 -0.29530 -0.29346 -0.28147 -0.27973 -0.26224 -0.25003 -0.24933 -0.24809 -0.24614 -0.20225 -0.20084 -0.20028 -0.18047 -0.14062 -0.05983 -0.04977 -0.04651 -0.02302 0.00861 0.01397 0.02479 0.03119 0.03258 0.03491 0.03852 0.04795 0.05338 0.05714 0.07008 0.07159 0.08878 0.09135 0.10247 0.11056 0.11730 0.12437 0.13791 0.13983 0.14482 0.14882 0.15161 0.15358 0.16018 0.16532 0.16996 0.17895 0.18334 0.18482 0.19491 0.20260 0.21152 0.21657 0.23325 0.23513 0.24817 0.26332 0.26635 0.27150 0.27490 0.28520 0.29865 0.30843 0.32017 0.33344 0.33676 0.34292 0.35240 0.36460 0.36848 0.37889 0.38153 0.39093 0.40280 0.40921 0.41762 0.43015 0.43506 0.45129 0.48306 0.48991 0.49621 0.49976 0.50747 0.52100 0.53519 0.54209 0.54734 0.55390 0.55707 0.56539 0.56726 0.57163 0.57672 0.58846 0.59502 0.59755 0.60132 0.60262 0.61170 0.61266 0.61661 0.61775 0.62186 0.62776 0.64035 0.65793 0.67051 0.67888 0.68499 0.69926 0.70354 0.71008 0.71342 0.72630 0.73914 0.74340 0.76598 0.77114 0.78367 0.78709 0.79522 0.80278 0.80549 0.81714 0.82180 0.82638 0.83008 0.83518 0.84209 0.84856 0.85102 0.85368 0.85751 0.85947 0.86926 0.87201 0.88012 0.88670 0.89424 0.89732 0.90080 0.91495 0.92640 0.93331 0.95380 0.96029 0.96926 0.97825 0.98609 0.99128 1.00773 1.01408 1.01780 1.03168 1.04728 1.04931 1.06382 1.06418 1.07484 1.09511 1.10299 1.11270 1.11515 1.12262 1.13012 1.14681 1.14893 1.15334 1.15984 1.16853 1.17510 1.18880 1.20486 1.21559 1.22528 1.23381 1.23561 1.25242 1.26239 1.29040 1.29570 1.29977 1.30277 1.32035 1.32369 1.34196 1.35685 1.37617 1.39325 1.39381 1.42089 1.42488 1.43207 1.43548 1.43877 1.44435 1.44873 1.45779 1.46001 1.46307 1.47214 1.48275 1.49443 1.51304 1.52058 1.52525 1.53767 1.55045 1.57226 1.58530 1.59985 1.61540 1.64288 1.68070 1.69439 1.69791 1.70363 1.70980 1.71400 1.72117 1.72263 1.72841 1.73713 1.74646 1.75340 1.75722 1.77392 1.78291 1.79114 1.79965 1.81111 1.81463 1.82610 1.83978 1.84338 1.84968 1.86496 1.87131 1.88280 1.89676 1.90262 1.90799 1.91701 1.92772 1.93989 1.94479 1.96376 1.98017 1.99657 2.00051 2.01624 2.03429 2.03720 2.04385 2.05249 2.06191 2.08208 2.09389 2.10302 2.12031 2.13026 2.13064 2.13855 2.14364 2.15786 2.15940 2.17104 2.17508 2.19383 2.19775 2.19890 2.21045 2.21655 2.21932 2.22762 2.24759 2.26887 2.28014 2.28927 2.30643 2.31931 2.34278 2.35286 2.35852 2.36118 2.37126 2.37487 2.38924 2.39727 2.43250 2.46785 2.51808 2.52487 2.53900 2.54241 2.55064 2.55584 2.57494 2.59545 2.60205 2.62272 2.65202 2.67020 2.67657 2.68100 2.68321 2.68645 2.69074 2.69345 2.72385 2.80710 2.84389 2.88967 2.89199 2.89716 2.90082 2.90172 2.90434 2.91363 2.91793 2.94179 2.94471 3.03776 3.05427 3.06486 3.07339 3.10573 3.12513 3.18014 3.25472 5.84676 9.13860 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 0.373751 -0.375116 0.669531 -0.437857 -0.205302 0.154377 0.176999 0.155662 -0.524115 0.027470 -0.349664 0.134901 0.121878 0.165081 -0.455071 0.437382 -0.456970 0.482845 -0.443782 0.431977 -0.478646 0.127626 -0.461561 0.438413 -0.443199 0.140381 -0.450476 0.429887 -0.470761 0.128136 0.137540 -0.449199 -0.035688 -0.095834 -0.112199 -0.088825 -0.023376 0.187998 0.167743 0.182548 0.150535 0.180315 0.191159 0.362548 0.200958 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 0.373751 -0.224581 0.669531 -0.437857 0.281736 -0.524115 0.192551 -0.092884 -0.455071 0.574922 -0.456970 0.482845 -0.443782 0.559603 -0.478646 -0.461561 0.578793 -0.443199 -0.450476 0.558023 -0.470761 0.114307 0.155470 0.084481 0.070349 0.078919 0.164622 -0.00000 418.834 43.327 277.852 10.783 23.278 270.209 992.921 93.896 517.019 11.794 84.691 503.905 -168.7552 -5.3541 -4.7122 0.0007 0.0007 0.0008 1.8505 29.4081 38.1937 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 -168.7547 29.3730 38.1754 50.1557 59.0140 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