Gaussian 16 GINC-C312-174 MDIXON21 Title Card Required ES64L-G16RevC.01 22-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 330.2505999999999 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;29;30;31;32;34;36;41;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;33;35;37;38;39;40;42;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8385,.1181,-1.6751;.4458,.1009,-1.0153;1.6501,.0949,-1.8242;.2717,-.844,-3.5502;1.4717,-.2041,-3.1394;-.8452,-.1506,-2.9989;-1.9101,.3919,-1.1619;2.7736,.3825,-1.479;.5097,.1535,.3963;.1835,-.6785,-5.0469;1.0342,-1.1692,-5.5156;-.7363,-1.1323,-5.4102;.1904,.3799,-5.2998;.2594,-2.2995,-3.1182;-.6596,-2.7686,-3.4661;1.1104,-2.8128,-3.5625;.3165,-2.3925,-2.0344;3.1923,2.8327,1.6013;2.1122,.5845,2.1613;1.3308,1.2598,2.5078;-.5637,.3645,1.1409;-.7774,-.121,2.508;1.6683,-.1045,.9669;1.9587,3.2148,.3202;-1.3972,.5754,.5948;4.1378,3.3029,1.3403;2.2799,-.1871,2.9095;-.8404,.7234,3.1952;-2.0451,-.9368,2.5581;-3.2305,-.3748,3.0174;-2.0436,-2.2543,2.1048;-4.4039,-1.1201,3.0247;-3.2358,.649,3.3727;-3.2123,-3.0005,2.1142;-1.1202,-2.6951,1.7458;-4.396,-2.4326,2.5735;-5.3221,-.6745,3.3846;-3.2016,-4.0251,1.7654;-5.3082,-3.0146,2.581;.0718,-.7376,2.7935;3.3946,1.3447,1.855;3.8705,.8756,.9928;4.076,1.2377,2.7016;2.8163,3.3231,2.4998;2.466,2.4029,-.6192; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-1487726.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 24 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 45 30 31 32 33 34 35 36 37 36 38 39 42 43 1.444 1.3507 1.2193 1.4507 1.4141 1.3605 1.21 1.4207 1.4255 1.5084 1.5183 1.3233 1.317 1.0882 1.0881 1.0881 1.0888 1.0887 1.0893 1.8191 1.0878 1.523 1.0905 1.0894 1.4486 1.0878 1.5219 1.4664 1.0185 1.0905 1.5084 1.0876 1.3413 1.3899 1.3933 1.3901 1.0837 1.3867 1.0844 1.3878 1.0823 1.3909 1.0824 1.0821 1.0909 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 24 24 24 26 26 41 20 20 20 23 23 27 9 9 22 21 21 21 28 28 29 9 18 22 22 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 18 18 18 19 19 42 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 41 41 41 41 41 41 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 26 41 44 41 44 44 23 27 41 27 41 41 22 25 25 28 29 40 29 40 40 19 45 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 116.7319 126.3003 116.9261 118.9212 119.73 121.281 115.5358 127.6436 116.7264 109.3222 106.6735 110.8742 106.5351 110.4801 112.7694 119.2936 118.1602 122.0697 117.7069 120.0741 109.3988 109.5697 109.6909 109.2083 109.4794 109.4791 109.2043 109.2431 111.375 109.0446 108.9868 108.9529 109.2485 114.3716 104.5946 110.2963 107.6381 110.36 109.7136 109.3602 111.0221 106.0828 109.2611 111.275 126.1512 113.2763 116.6902 109.8501 109.4202 108.5862 110.442 108.584 109.9281 122.2506 96.2908 120.6039 119.9784 119.391 120.3194 119.6352 120.0454 120.3792 119.5416 120.0791 120.0337 119.8083 120.1579 119.9834 119.9277 120.0888 119.893 120.1023 120.0045 114.1817 110.2685 107.9219 108.1696 108.717 107.3643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 26 41 44 24 24 24 26 26 26 44 44 44 20 27 41 20 20 20 23 23 23 27 27 27 9 9 9 25 25 25 21 21 28 28 40 40 22 22 31 31 22 22 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 24 24 24 41 41 41 41 41 41 41 41 41 23 23 23 41 41 41 41 41 41 41 41 41 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 45 45 45 19 42 43 19 42 43 19 42 43 9 9 9 18 42 43 18 42 43 18 42 43 28 29 40 28 29 40 30 31 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 13.3326 -169.6213 -164.2322 12.8139 20.3658 -161.8352 -14.6331 161.6927 168.3683 -15.3059 -7.4944 168.0635 169.4803 -14.9618 -17.8538 165.4031 48.9946 163.8193 -73.0462 -50.1306 -165.0444 72.1467 61.724 -178.582 -58.3763 178.4178 -61.8883 58.3175 -60.2211 59.4729 179.6787 -178.7036 -59.5224 60.8786 59.9343 179.1155 -60.4835 -59.1598 60.0213 -179.5776 151.0193 -5.8827 -24.4359 178.6621 144.1063 -40.2434 73.195 -50.9679 -171.8082 -53.5398 68.48 -174.5321 -177.1417 -55.1219 61.866 64.0528 -173.9275 -56.9396 3.4863 121.5073 -118.4425 -21.0041 -144.1684 99.5461 100.133 -23.0314 -139.3168 -143.0608 93.7749 -22.5106 115.3058 -123.2951 -3.3056 -88.4822 32.9169 152.9064 -99.1576 78.9533 21.8832 -160.0059 141.679 -40.2101 178.1273 -1.9978 0.0054 179.8802 -178.2909 1.858 -0.157 179.9919 0.0753 179.9661 -179.799 0.0917 0.2276 -179.6635 -179.9221 0.1868 -0.0052 179.8487 -179.8956 -0.0417 -0.1457 -179.9997 179.7452 -0.1088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 45 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00219 0.00221 0.00328 0.00351 0.00469 0.00599 0.00683 0.00829 0.00935 0.01087 0.01382 0.01646 0.01680 0.01760 0.01813 0.02077 0.02459 0.02566 0.02578 0.02723 0.02895 0.02964 0.03168 0.03715 0.03857 0.04267 0.04285 0.04303 0.04368 0.04557 0.04615 0.04633 0.04700 0.04993 0.05247 0.05741 0.05969 0.07029 0.07242 0.07739 0.08152 0.08691 0.09064 0.09763 0.10127 0.10645 0.10662 0.11296 0.11778 0.11789 0.12103 0.12204 0.12426 0.12624 0.12666 0.12834 0.13166 0.13361 0.14268 0.14656 0.15211 0.16195 0.16739 0.17901 0.18246 0.18709 0.19028 0.19267 0.19454 0.19706 0.20567 0.20824 0.21167 0.21621 0.21791 0.22405 0.23137 0.24769 0.25258 0.26622 0.27128 0.27181 0.27495 0.29277 0.29385 0.30456 0.31016 0.31348 0.31852 0.32738 0.33057 0.33610 0.33911 0.34242 0.34465 0.34645 0.34823 0.34870 0.34900 0.35058 0.35125 0.35153 0.35418 0.35530 0.35560 0.35940 0.36150 0.36356 0.36506 0.36544 0.36637 0.36698 0.37824 0.40588 0.41486 0.42429 0.42631 0.42918 0.47935 0.48057 0.48156 0.52734 0.54567 0.63798 0.71348 0.77784 0.83509 0.85486 -7.11854145e-11 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 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 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 2.72809 2.55200 2.30387 2.74090 2.67135 2.57041 2.28664 2.68459 2.69456 2.85062 2.86928 2.50099 2.48845 2.05689 2.05691 2.05714 2.05753 2.05749 2.05841 3.43764 2.05602 2.87802 2.06103 2.05772 2.73788 2.05541 2.87652 2.76200 1.92467 2.06062 2.85313 2.05910 2.53452 2.62564 2.63295 2.62668 2.04750 2.62017 2.04944 2.62181 2.04513 2.62812 2.04519 2.04507 2.06122 2.06352 2.03773 2.20313 2.04162 2.07548 2.09147 2.11458 2.01649 2.22688 2.03798 1.90877 1.86148 1.93441 1.85840 1.92869 1.96901 2.08234 2.06381 2.13297 2.05303 2.09428 1.91093 1.91239 1.91260 1.90606 1.91063 1.91117 1.90683 1.90477 1.94363 1.90358 1.90300 1.90164 1.90679 1.99580 1.82475 1.92527 1.87862 1.92698 1.91495 1.90885 1.93669 1.84937 1.90756 1.94436 2.20125 1.98179 2.04570 1.92701 1.92833 1.89023 1.91627 1.88636 1.91497 2.13556 1.68112 2.09825 2.10217 2.08260 2.10140 2.08795 2.09383 2.10048 2.08967 2.09303 2.09512 2.09078 2.09726 2.09589 2.09143 2.09586 2.09085 2.09682 2.09551 1.99153 1.92353 1.88380 1.88695 1.89940 1.87524 0.23933 -2.96344 -2.86046 0.21996 0.34607 -2.83337 -0.25659 2.81723 2.94702 -0.26235 -0.13418 2.92558 2.94483 -0.27859 -0.31310 2.88863 0.85391 2.85702 -1.27670 -0.86795 -2.87304 1.26609 1.07986 -3.11327 -1.01593 3.11677 -1.07636 1.02099 -1.04788 1.04218 3.13952 -3.12130 -1.04133 1.05875 1.04295 3.12292 -1.06018 -1.03523 1.04474 -3.13836 2.67439 -0.10622 -0.38349 3.11909 2.48977 -0.73176 1.27247 -0.89467 -3.00403 -0.93835 1.18832 -3.05182 -3.09559 -0.96892 1.07412 1.11339 -3.04312 -1.00008 0.08393 2.14282 -2.04332 -0.34147 -2.48815 1.76332 1.77262 -0.37406 -2.40577 -2.47282 1.66368 -0.36803 1.92212 -2.23787 -0.14006 -1.59210 0.53109 2.62890 -2.27184 0.89004 -0.14232 3.01956 1.92844 -1.19286 -3.11498 0.02860 0.00655 -3.13306 3.11854 -0.02492 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.72809 2.55200 2.30387 2.74090 2.67135 2.57041 2.28664 2.68459 2.69456 2.85062 2.86928 2.50099 2.48845 2.05689 2.05691 2.05713 2.05753 2.05749 2.05841 3.43764 2.05602 2.87802 2.06103 2.05772 2.73788 2.05541 2.87652 2.76200 1.92467 2.06062 2.85313 2.05910 2.53452 2.62564 2.63295 2.62668 2.04750 2.62018 2.04944 2.62181 2.04513 2.62812 2.04519 2.04507 2.06122 2.06352 2.03773 2.20312 2.04162 2.07547 2.09147 2.11458 2.01649 2.22688 2.03798 1.90877 1.86148 1.93441 1.85840 1.92869 1.96901 2.08234 2.06381 2.13297 2.05304 2.09428 1.91093 1.91239 1.91261 1.90606 1.91063 1.91117 1.90683 1.90477 1.94363 1.90358 1.90300 1.90164 1.90679 1.99580 1.82475 1.92527 1.87862 1.92698 1.91495 1.90885 1.93669 1.84937 1.90756 1.94436 2.20125 1.98179 2.04570 1.92701 1.92834 1.89023 1.91627 1.88636 1.91497 2.13556 1.68112 2.09823 2.10218 2.08260 2.10140 2.08795 2.09383 2.10048 2.08967 2.09303 2.09512 2.09078 2.09726 2.09589 2.09143 2.09586 2.09085 2.09682 2.09551 1.99153 1.92353 1.88380 1.88695 1.89940 1.87524 0.23933 -2.96344 -2.86045 0.21996 0.34607 -2.83336 -0.25660 2.81722 2.94701 -0.26235 -0.13415 2.92560 2.94486 -0.27857 -0.31309 2.88864 0.85391 2.85703 -1.27670 -0.86795 -2.87305 1.26608 1.07986 -3.11327 -1.01593 3.11677 -1.07636 1.02098 -1.04788 1.04218 3.13952 -3.12130 -1.04133 1.05875 1.04295 3.12292 -1.06018 -1.03523 1.04474 -3.13836 2.67442 -0.10623 -0.38346 3.11907 2.48976 -0.73177 1.27247 -0.89467 -3.00403 -0.93834 1.18833 -3.05182 -3.09559 -0.96891 1.07413 1.11340 -3.04312 -1.00008 0.08392 2.14281 -2.04332 -0.34148 -2.48816 1.76331 1.77262 -0.37407 -2.40578 -2.47282 1.66368 -0.36803 1.92206 -2.23794 -0.14012 -1.59212 0.53107 2.62888 -2.27191 0.88997 -0.14239 3.01949 1.92836 -1.19294 -3.11498 0.02860 0.00655 -3.13305 3.11854 -0.02492 -0.00294 3.13678 -0.00573 -3.14033 3.13386 -0.00073 -0.00149 -3.14152 -3.14121 0.00195 0.00125 -3.13707 3.13582 -0.00250 0.00234 3.14066 -3.14082 -0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000364 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.048450e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 24 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 45 30 31 32 33 34 35 36 37 36 38 39 42 43 1.4436 1.3505 1.2192 1.4504 1.4136 1.3602 1.21 1.4206 1.4259 1.5085 1.5184 1.3235 1.3168 1.0885 1.0885 1.0886 1.0888 1.0888 1.0893 1.8191 1.088 1.523 1.0906 1.0889 1.4488 1.0877 1.5222 1.4616 1.0185 1.0904 1.5098 1.0896 1.3412 1.3894 1.3933 1.39 1.0835 1.3865 1.0845 1.3874 1.0822 1.3907 1.0823 1.0822 1.0908 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 24 24 24 26 26 41 20 20 20 23 23 27 9 9 22 21 21 21 28 28 29 9 18 22 22 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 18 18 18 19 19 42 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 41 41 41 41 41 41 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 26 41 44 41 44 44 23 27 41 27 41 41 22 25 25 28 29 40 29 40 40 19 45 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 116.7535 126.2298 116.9762 118.916 119.8322 121.1567 115.5362 127.5909 116.7675 109.3647 106.6551 110.8333 106.4787 110.5059 112.8158 119.3095 118.2478 122.2105 117.6302 119.9932 109.4884 109.5719 109.5841 109.2094 109.471 109.5019 109.2534 109.1353 111.362 109.0671 109.034 108.9559 109.2513 114.3508 104.5503 110.3098 107.6373 110.408 109.7185 109.3689 110.9643 105.961 109.2954 111.4037 126.1223 113.5481 117.2098 110.4094 110.4852 108.302 109.7945 108.0803 109.7195 122.3588 96.3211 120.2207 120.4452 119.324 120.4014 119.6306 119.9679 120.3489 119.7292 119.9218 120.0417 119.7931 120.164 120.0858 119.8301 120.0841 119.7972 120.139 120.0636 114.1065 110.2099 107.9338 108.1143 108.8278 107.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 26 41 44 24 24 24 26 26 26 44 44 44 20 27 41 20 20 20 23 23 23 27 27 27 9 9 9 25 25 25 21 21 28 28 40 40 22 22 31 31 22 22 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 24 24 24 41 41 41 41 41 41 41 41 41 23 23 23 41 41 41 41 41 41 41 41 41 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 45 45 45 19 42 43 19 42 43 19 42 43 9 9 9 18 42 43 18 42 43 18 42 43 28 29 40 28 29 40 30 31 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 13.7125 -169.7929 -163.8921 12.6026 19.8281 -162.34 -14.7015 161.4153 168.852 -15.0313 -7.6881 167.6234 168.7263 -15.9622 -17.9392 165.5066 48.9252 163.6954 -73.1497 -49.7297 -164.6133 72.5416 61.8712 -178.3774 -58.2083 178.5777 -61.6709 58.4982 -60.039 59.7124 179.8815 -178.8374 -59.6638 60.6619 59.7568 178.9304 -60.7439 -59.3142 59.8593 -179.8149 153.2314 -6.086 -21.9722 178.7104 142.6532 -41.9269 72.9069 -51.2608 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 330.2505999999999 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5.269214 2.468377 2.719316 5.127597 6.397809 7.467599 6.867358 8.755599 7.427901 8.246206 6.311606 9.100172 9.606459 8.768615 10.161619 4.519195 1.090751 0.000000 6.655654 5.292613 5.207480 7.560922 6.495807 7.625436 7.168740 4.391332 4.376033 8.823988 9.024793 9.675536 8.873170 7.766270 8.711949 7.979347 7.019523 2.129798 2.140633 2.762395 4.983839 5.045597 3.251401 3.750197 5.909467 2.472602 2.302270 4.909939 6.511596 7.349462 7.244736 8.689726 7.101614 8.598762 6.906345 9.247085 9.413197 9.264650 10.316754 4.503728 1.091968 1.759606 0.000000 6.416529 5.328343 5.502452 7.763251 6.763102 7.465231 6.676630 4.913602 4.459400 8.919058 9.336143 9.735241 8.712853 8.345196 9.208154 8.781837 7.713692 1.090650 2.845463 2.538927 4.710937 4.959547 3.938761 2.344270 5.394121 1.758500 3.560912 4.464026 6.431674 7.044523 7.398993 8.430864 6.591042 8.725981 7.250321 9.185221 9.030104 9.518934 10.259138 4.934486 2.160421 3.061702 2.447919 0.000000 4.129968 3.080138 2.720685 4.870314 3.739298 4.783515 4.818051 2.223747 3.151306 5.824227 6.201699 6.726422 5.538593 5.753892 6.665792 6.133685 5.439543 2.375980 3.349088 3.506374 4.043272 5.137094 3.104527 1.341209 4.421159 2.726750 4.393652 5.243617 6.447771 7.481912 6.884835 8.723264 7.460223 8.212220 6.354773 9.047454 9.559543 8.719100 10.083305 5.227713 2.849561 2.624735 3.870970 3.271170 0.000000 0.2577931 0.1696185 0.1152096 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.80D-01 1.43D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 6.33D-02 5.32D-02. 132 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 1.99D-03 4.56D-03. 132 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 2.79D-05 3.64D-04. 132 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 3.02D-07 4.22D-05. 132 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 2.34D-09 2.70D-06. 112 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 1.31D-11 1.71D-07. 32 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 5.49D-14 1.68D-08. 9 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 4.57D-15 6.65D-09. 9 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 5.50D-14 1.88D-08. 5 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 8.36D-15 8.09D-09. 2 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 4.67D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 961 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6 6 6 6 8 8 8 8 6 6 1 1 1 6 1 1 1 6 6 1 7 6 8 16 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 6 1 1 1 1 0.000135454 -0.000115834 -0.000082101 0.000086831 -0.000000970 0.000054392 -0.000052394 0.000050312 0.000085692 0.000080064 0.000103845 -0.000020960 -0.000021776 -0.000004565 -0.000009669 -0.000061824 -0.000026273 0.000050410 0.000000299 -0.000008349 -0.000075100 -0.000092952 0.000012752 0.000198366 0.000082609 -0.000109471 -0.000096620 0.000102459 -0.000173561 0.000153269 0.000106411 -0.000051564 -0.000161450 -0.000221622 -0.000117558 -0.000075842 0.000061050 0.000304805 0.000059398 -0.000158560 -0.000138110 0.000101136 0.000006182 -0.000015159 0.000010405 0.000096163 0.000085851 -0.000082716 0.000067145 -0.000011340 -0.000038424 -0.000070473 -0.000124902 -0.000045606 0.000039725 0.000029029 -0.000016155 -0.000016750 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-1489.54189748 PT227544.300S 2026-01-22T19:07:10.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 24 29 30 31 32 34 36 41 C C C C O O O O C C C C C N C O S C C C C C C C 0.406971 -0.326995 0.346460 0.212303 -0.255193 -0.254423 -0.455420 -0.401547 0.332118 0.083985 0.085091 0.073013 0.217828 0.028614 0.129156 -0.253458 -0.072739 0.070684 -0.005926 -0.033356 0.007452 0.013878 0.003035 0.048469 -0.00000 -19.61279 -14.79914 -10.69091 -10.68689 -10.68303 -10.67438 -10.60925 -10.59698 -10.56822 -10.56148 -10.55487 -10.54955 -10.54947 -10.54826 -10.54788 -10.54675 -10.54469 -10.53748 -10.53617 -8.25182 -6.17147 -6.16953 -6.16664 -1.26989 -1.24095 -1.22351 -1.16398 -1.13504 -1.07945 -0.97568 -0.93398 -0.91709 -0.90236 -0.87281 -0.85249 -0.84563 -0.81134 -0.79986 -0.77210 -0.74103 -0.73295 -0.71469 -0.69904 -0.69120 -0.68304 -0.65571 -0.65107 -0.61603 -0.60246 -0.59963 -0.58995 -0.57449 -0.55877 -0.54706 -0.54114 -0.53932 -0.53757 -0.53054 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5.96020 6.00475 6.04388 6.08079 6.12099 6.19178 6.23818 6.25080 6.26362 6.31878 6.35700 6.38619 6.39872 6.42419 6.56070 6.60724 6.62742 6.65458 6.72132 6.72685 6.74922 6.77798 6.78881 6.81902 6.84155 6.85966 6.89220 6.97320 6.98286 7.02496 7.08452 7.10406 7.10657 7.18983 7.23862 7.30683 7.32051 7.38591 7.40372 7.47529 9.02847 9.10782 9.37168 19.47561 22.10835 22.41010 22.49116 22.55652 22.55939 22.63920 22.66271 22.72109 22.77171 22.82108 22.84898 22.92348 23.01296 23.32468 23.36922 23.37439 23.77090 32.76137 44.11300 44.15641 44.47976 44.56318 44.58993 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 C C C C O O O O C C H H H C H H H C C H N C O S H H H H C C C C H C H C H H H H C H H H H 0.404778 -0.307144 0.345628 0.211500 -0.254730 -0.253028 -0.454531 -0.401301 0.330593 -0.399566 0.161956 0.161728 0.160106 -0.435631 0.172979 0.173331 0.174445 -0.280890 -0.144302 0.189043 -0.307068 -0.225034 -0.254880 -0.249743 0.309927 0.173819 0.171469 0.179707 0.096255 -0.207361 -0.222649 -0.161630 0.168029 -0.158608 0.183454 -0.170639 0.166579 0.167048 0.167299 0.210623 -0.298282 0.186854 0.162300 0.180172 0.177397 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 322.862 3.398 266.875 -9.867 21.461 283.384 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0724 -3.4466 6.7628 7.5908 -153.6609 -147.6065 -123.3705 5.6942 3.7081 16.3707 -12.1149 -6.0605 18.1754 5.6942 3.7081 16.3707 -12.7705 -32.8374 -35.2279 -7.5391 -8.8581 91.6570 3.2639 1.6244 -18.7851 21.0937 -4529.9483 -2632.3954 -5041.2114 -880.0446 793.9315 -1102.6862 -7.7856 787.7001 123.7333 -1080.7863 -1567.4676 -1277.3501 -23.0852 317.8346 -368.4472 0 -1489.5418975 4.703E-9 1.105E-6 -9.0071572,-4.5058417,13.512999,4.2334611,2.7568518,12.1712399 C01 [X(C17H21N1O5S1)] -0.0284942 -1.3559778 2.6606992 -0.000000367 -0.000000049 -0.000000117 -0.000000454 -0.000000504 -0.000000455 -0.000000339 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0.000000390 0.000001387 0.000001651 0.000000723 0.000000058 0.000001429 0.000001263 0.000001007 0.000002206 0.000001514 0.000001384 0.000001536 0.000000762 -0.000000860 0.000001451 0.000002217 -0.000000969 0.000000647 0.000001289 0.000000620 0.000001799 0.000001229 0.000001173 0.000002354 0.000001710 -0.000000712 0.000001334 0.000001873 0.000000071 0.000002183 0.000002298 0.000000386 0.000000506 0.000000259 0.000001143 -0.000000746 -0.000001428 0.000000648 -0.000000956 -0.000001407 0.000001266 -0.000000750 -0.000001621 0.000001904 -0.000000407 -0.000001656 0.000000578 -0.000000935 -0.000001318 330.2505999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;29;30;31;32;34;36;41;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;33;35;37;38;39;40;42;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7828,.0214,-1.7581;.4785,.0449,-1.0563;1.7083,.0723,-1.8248;.4181,-.9173,-3.5902;1.5828,-.2376,-3.1433;-.7388,-.2594,-3.0783;-1.8771,.2705,-1.2819;2.8094,.3992,-1.4442;.4965,.1157,.3554;.3729,-.7577,-5.0895;1.2522,-1.2232,-5.5309;-.5215,-1.2391,-5.4806;.3565,.3007,-5.3435;.4403,-2.3712,-3.1532;-.4519,-2.8718,-3.526;1.321,-2.8561,-3.5711;.4696,-2.4589,-2.0679;3.0865,2.8825,1.5742;2.0527,.6163,2.1451;1.2512,1.2812,2.4633;-.6026,.3118,1.066;-.8269,-.122,2.4436;1.6414,-.1148,.9639;1.85,3.2313,.2863;-1.4262,.5016,.4976;4.0227,3.3724,1.3148;2.2272,-.1324,2.9146;-.8522,.7379,3.1137;-2.121,-.8922,2.551;-3.0495,-.5663,3.5318;-2.3863,-1.9511,1.6851;-4.2279,-1.2932,3.6542;-2.8519,.2613,4.2027;-3.5632,-2.6746,1.8031;-1.6681,-2.2084,.9143;-4.4867,-2.3473,2.7901;-4.9449,-1.03,4.421;-3.7607,-3.4955,1.1261;-5.4056,-2.9116,2.8813;.0057,-.7586,2.7417;3.3202,1.4004,1.8354;3.8033,.9375,.974;4.0048,1.3119,2.6815;2.6956,3.3693,2.4685;2.3823,2.4318,-.6498; Gaussian 16 GINC-C312-174 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2505999999999 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;22;29;30;31;32;34;36;41;21;5;6;7;8;23;24;11;12;13;15;16;17;20;25;26;27;28;33;35;37;38;39;40;42;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0C0O0S0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7828,.0214,-1.7581;.4785,.0449,-1.0563;1.7083,.0723,-1.8248;.4181,-.9173,-3.5902;1.5828,-.2376,-3.1433;-.7388,-.2594,-3.0783;-1.8771,.2705,-1.2819;2.8094,.3992,-1.4442;.4965,.1157,.3554;.3729,-.7577,-5.0895;1.2522,-1.2232,-5.5309;-.5215,-1.2391,-5.4806;.3565,.3007,-5.3435;.4403,-2.3712,-3.1532;-.4519,-2.8718,-3.526;1.321,-2.8561,-3.5711;.4696,-2.4589,-2.0679;3.0865,2.8825,1.5742;2.0527,.6163,2.1451;1.2512,1.2812,2.4633;-.6026,.3118,1.066;-.8269,-.122,2.4436;1.6414,-.1148,.9639;1.85,3.2313,.2863;-1.4262,.5016,.4976;4.0227,3.3724,1.3148;2.2272,-.1324,2.9146;-.8522,.7379,3.1137;-2.121,-.8922,2.551;-3.0495,-.5663,3.5318;-2.3863,-1.9511,1.6851;-4.2279,-1.2932,3.6542;-2.8519,.2613,4.2027;-3.5632,-2.6745,1.8031;-1.6681,-2.2084,.9143;-4.4867,-2.3473,2.7901;-4.9449,-1.03,4.421;-3.7607,-3.4955,1.1261;-5.4056,-2.9116,2.8813;.0057,-.7586,2.7417;3.3202,1.4004,1.8354;3.8033,.9375,.974;4.0048,1.3119,2.6815;2.6956,3.3693,2.4685;2.3823,2.4318,-.6498; Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 24 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 45 30 31 32 33 34 35 36 37 36 38 39 42 43 1.4436 1.3505 1.2192 1.4504 1.4136 1.3602 1.21 1.4206 1.4259 1.5085 1.5184 1.3235 1.3168 1.0885 1.0885 1.0886 1.0888 1.0888 1.0893 1.8191 1.088 1.523 1.0906 1.0889 1.4488 1.0877 1.5222 1.4616 1.0185 1.0904 1.5098 1.0896 1.3412 1.3894 1.3933 1.39 1.0835 1.3865 1.0845 1.3874 1.0822 1.3907 1.0823 1.0822 1.0908 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 24 24 24 26 26 41 20 20 20 23 23 27 9 9 22 21 21 21 28 28 29 9 18 22 22 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 18 18 18 19 19 42 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 41 41 41 41 41 41 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 26 41 44 41 44 44 23 27 41 27 41 41 22 25 25 28 29 40 29 40 40 19 45 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 116.7535 126.2298 116.9762 118.916 119.8322 121.1567 115.5362 127.5909 116.7675 109.3647 106.6551 110.8333 106.4787 110.5059 112.8158 119.3095 118.2478 122.2105 117.6302 119.9932 109.4884 109.5719 109.5841 109.2094 109.471 109.5019 109.2534 109.1353 111.362 109.0671 109.034 108.9559 109.2513 114.3508 104.5503 110.3098 107.6373 110.408 109.7185 109.3689 110.9643 105.961 109.2954 111.4037 126.1223 113.5481 117.2098 110.4094 110.4852 108.302 109.7945 108.0803 109.7195 122.3588 96.3211 120.2207 120.4452 119.324 120.4014 119.6306 119.9679 120.3489 119.7292 119.9218 120.0417 119.7931 120.164 120.0858 119.8301 120.0841 119.7972 120.139 120.0636 114.1065 110.2099 107.9338 108.1143 108.8278 107.4435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 26 41 44 24 24 24 26 26 26 44 44 44 20 27 41 20 20 20 23 23 23 27 27 27 9 9 9 25 25 25 21 21 28 28 40 40 22 22 31 31 22 22 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 24 24 24 41 41 41 41 41 41 41 41 41 23 23 23 41 41 41 41 41 41 41 41 41 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 45 45 45 19 42 43 19 42 43 19 42 43 9 9 9 18 42 43 18 42 43 18 42 43 28 29 40 28 29 40 30 31 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 13.7125 -169.7929 -163.8921 12.6026 19.8281 -162.34 -14.7015 161.4153 168.852 -15.0313 -7.6881 167.6234 168.7263 -15.9622 -17.9392 165.5066 48.9252 163.6954 -73.1497 -49.7297 -164.6133 72.5416 61.8712 -178.3774 -58.2083 178.5777 -61.6709 58.4982 -60.039 59.7124 179.8815 -178.8374 -59.6638 60.6619 59.7568 178.9304 -60.7439 -59.3142 59.8593 -179.8149 153.2314 -6.086 -21.9722 178.7104 142.6532 -41.9269 72.9069 -51.2608 -172.1184 -53.7634 68.0859 -174.8566 -177.3642 -55.5149 61.5426 63.7928 -174.358 -57.3004 4.8087 122.7745 -117.0736 -19.5649 -142.5607 101.0308 101.5639 -21.4319 -137.8404 -141.6821 95.3221 -21.0864 110.1296 -128.2204 -8.0249 -91.2206 30.4294 150.6249 -130.1669 50.9957 -8.1543 173.0082 110.4914 -68.346 -178.4753 1.6387 0.3751 -179.5109 178.6793 -1.4277 -0.1685 179.7246 -0.3284 -179.9275 179.5572 -0.0419 -0.0852 -179.9957 -179.9781 0.1114 0.0715 -179.7406 179.6691 -0.143 0.1342 179.9464 -179.9556 -0.1433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00098 0.00218 0.00225 0.00331 0.00347 0.00466 0.00596 0.00653 0.00858 0.00945 0.01084 0.01311 0.01655 0.01710 0.01768 0.01818 0.02099 0.02449 0.02566 0.02702 0.02741 0.02893 0.02962 0.03268 0.03707 0.03836 0.04273 0.04280 0.04311 0.04371 0.04552 0.04604 0.04631 0.04703 0.04954 0.05215 0.05744 0.05873 0.07054 0.07257 0.07699 0.08159 0.08866 0.09078 0.09752 0.10134 0.10675 0.10699 0.11296 0.11818 0.11842 0.12055 0.12227 0.12439 0.12610 0.12686 0.12843 0.13079 0.13581 0.14289 0.14661 0.15200 0.16100 0.16705 0.18234 0.18567 0.18847 0.19051 0.19267 0.19481 0.20311 0.20661 0.20765 0.21140 0.21635 0.21822 0.22521 0.24258 0.24533 0.25293 0.26545 0.27218 0.27531 0.27608 0.29210 0.29386 0.30510 0.31113 0.31632 0.31902 0.32760 0.32979 0.33838 0.33921 0.34182 0.34229 0.34673 0.34731 0.34834 0.34876 0.35039 0.35052 0.35081 0.35396 0.35464 0.35543 0.35936 0.36163 0.36375 0.36435 0.36608 0.36669 0.36971 0.37794 0.40514 0.41461 0.42566 0.42841 0.43022 0.47946 0.48237 0.48301 0.52363 0.54286 0.63258 0.71275 0.77583 0.83060 0.85462 Angle between quadratic step and forces= 78.18 degrees. 1 2 0.00007874 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 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 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 2.72809 2.55200 2.30387 2.74090 2.67135 2.57041 2.28664 2.68459 2.69456 2.85062 2.86928 2.50099 2.48845 2.05689 2.05691 2.05714 2.05753 2.05749 2.05841 3.43764 2.05602 2.87802 2.06103 2.05772 2.73788 2.05541 2.87652 2.76200 1.92467 2.06062 2.85313 2.05910 2.53452 2.62564 2.63295 2.62668 2.04750 2.62017 2.04944 2.62181 2.04513 2.62812 2.04519 2.04507 2.06122 2.06352 2.03773 2.20313 2.04162 2.07548 2.09147 2.11458 2.01649 2.22688 2.03798 1.90877 1.86148 1.93441 1.85840 1.92869 1.96901 2.08234 2.06381 2.13297 2.05303 2.09428 1.91093 1.91239 1.91260 1.90606 1.91063 1.91117 1.90683 1.90477 1.94363 1.90358 1.90300 1.90164 1.90679 1.99580 1.82475 1.92527 1.87862 1.92698 1.91495 1.90885 1.93669 1.84937 1.90756 1.94436 2.20125 1.98179 2.04570 1.92701 1.92833 1.89023 1.91627 1.88636 1.91497 2.13556 1.68112 2.09825 2.10217 2.08260 2.10140 2.08795 2.09383 2.10048 2.08967 2.09303 2.09512 2.09078 2.09726 2.09589 2.09143 2.09586 2.09085 2.09682 2.09551 1.99153 1.92353 1.88380 1.88695 1.89940 1.87524 0.23933 -2.96344 -2.86046 0.21996 0.34607 -2.83337 -0.25659 2.81723 2.94702 -0.26235 -0.13418 2.92558 2.94483 -0.27859 -0.31310 2.88863 0.85391 2.85702 -1.27670 -0.86795 -2.87304 1.26609 1.07986 -3.11327 -1.01593 3.11677 -1.07636 1.02099 -1.04788 1.04218 3.13952 -3.12130 -1.04133 1.05875 1.04295 3.12292 -1.06018 -1.03523 1.04474 -3.13836 2.67439 -0.10622 -0.38349 3.11909 2.48977 -0.73176 1.27247 -0.89467 -3.00403 -0.93835 1.18832 -3.05182 -3.09559 -0.96892 1.07412 1.11339 -3.04312 -1.00008 0.08393 2.14282 -2.04332 -0.34147 -2.48815 1.76332 1.77262 -0.37406 -2.40577 -2.47282 1.66368 -0.36803 1.92212 -2.23787 -0.14006 -1.59210 0.53109 2.62890 -2.27184 0.89004 -0.14232 3.01956 1.92844 -1.19286 -3.11498 0.02860 0.00655 -3.13306 3.11854 -0.02492 -0.00294 3.13679 -0.00573 -3.14033 3.13386 -0.00073 -0.00149 -3.14152 -3.14121 0.00194 0.00125 -3.13707 3.13582 -0.00250 0.00234 3.14066 -3.14082 -0.00250 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.72809 2.55200 2.30387 2.74090 2.67135 2.57041 2.28664 2.68459 2.69456 2.85062 2.86928 2.50099 2.48845 2.05689 2.05691 2.05713 2.05753 2.05749 2.05841 3.43764 2.05602 2.87802 2.06103 2.05772 2.73788 2.05541 2.87652 2.76200 1.92467 2.06062 2.85313 2.05910 2.53452 2.62564 2.63295 2.62668 2.04750 2.62017 2.04944 2.62181 2.04513 2.62812 2.04519 2.04507 2.06122 2.06352 2.03773 2.20312 2.04162 2.07547 2.09147 2.11458 2.01649 2.22688 2.03798 1.90877 1.86148 1.93441 1.85840 1.92869 1.96901 2.08234 2.06381 2.13297 2.05304 2.09428 1.91093 1.91239 1.91261 1.90606 1.91063 1.91117 1.90683 1.90477 1.94363 1.90358 1.90300 1.90164 1.90679 1.99580 1.82475 1.92527 1.87862 1.92698 1.91495 1.90885 1.93669 1.84937 1.90756 1.94436 2.20125 1.98179 2.04570 1.92701 1.92834 1.89023 1.91627 1.88636 1.91497 2.13556 1.68112 2.09823 2.10218 2.08260 2.10140 2.08795 2.09383 2.10048 2.08967 2.09303 2.09512 2.09078 2.09726 2.09589 2.09143 2.09586 2.09085 2.09682 2.09551 1.99153 1.92353 1.88380 1.88695 1.89940 1.87524 0.23933 -2.96344 -2.86045 0.21996 0.34607 -2.83337 -0.25660 2.81722 2.94702 -0.26235 -0.13416 2.92560 2.94485 -0.27858 -0.31309 2.88864 0.85391 2.85703 -1.27670 -0.86795 -2.87305 1.26608 1.07986 -3.11327 -1.01593 3.11677 -1.07636 1.02098 -1.04788 1.04218 3.13952 -3.12130 -1.04133 1.05875 1.04295 3.12292 -1.06018 -1.03523 1.04474 -3.13836 2.67441 -0.10623 -0.38346 3.11908 2.48976 -0.73177 1.27247 -0.89467 -3.00403 -0.93834 1.18833 -3.05182 -3.09558 -0.96891 1.07413 1.11340 -3.04312 -1.00008 0.08392 2.14281 -2.04333 -0.34148 -2.48816 1.76331 1.77262 -0.37407 -2.40578 -2.47282 1.66368 -0.36803 1.92206 -2.23794 -0.14012 -1.59213 0.53106 2.62887 -2.27192 0.88997 -0.14240 3.01949 1.92835 -1.19294 -3.11498 0.02861 0.00655 -3.13305 3.11854 -0.02492 -0.00294 3.13678 -0.00573 -3.14033 3.13386 -0.00073 -0.00149 -3.14152 -3.14121 0.00195 0.00125 -3.13707 3.13582 -0.00250 0.00234 3.14066 -3.14082 -0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000388 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.064826e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 4 4 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 24 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 45 30 31 32 33 34 35 36 37 36 38 39 42 43 1.4436 1.3505 1.2192 1.4504 1.4136 1.3602 1.21 1.4206 1.4259 1.5085 1.5184 1.3235 1.3168 1.0885 1.0885 1.0886 1.0888 1.0888 1.0893 1.8191 1.088 1.523 1.0906 1.0889 1.4488 1.0877 1.5222 1.4616 1.0185 1.0904 1.5098 1.0896 1.3412 1.3894 1.3933 1.39 1.0835 1.3865 1.0845 1.3874 1.0822 1.3907 1.0823 1.0822 1.0908 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 2 2 21 4 4 4 11 11 12 4 4 4 15 15 16 24 24 24 26 26 41 20 20 20 23 23 27 9 9 22 21 21 21 28 28 29 9 18 22 22 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 18 18 18 19 19 42 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 23 24 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 41 41 41 41 41 41 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 21 23 23 11 12 13 12 13 13 15 16 17 16 17 17 26 41 44 41 44 44 23 27 41 27 41 41 22 25 25 28 29 40 29 40 40 19 45 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 116.7535 126.2298 116.9762 118.916 119.8322 121.1567 115.5362 127.5909 116.7675 109.3647 106.6551 110.8333 106.4787 110.5059 112.8158 119.3095 118.2478 122.2105 117.6302 119.9932 109.4884 109.5719 109.5841 109.2094 109.471 109.5019 109.2534 109.1353 111.362 109.0671 109.034 108.9559 109.2513 114.3508 104.5503 110.3098 107.6373 110.408 109.7185 109.3689 110.9643 105.961 109.2954 111.4037 126.1223 113.5481 117.2098 110.4094 110.4852 108.302 109.7945 108.0803 109.7195 122.3588 96.3211 120.2207 120.4452 119.324 120.4014 119.6306 119.9679 120.3489 119.7292 119.9218 120.0417 119.7931 120.164 120.0858 119.8301 120.0841 119.7972 120.139 120.0636 114.1065 110.2099 107.9338 108.1143 108.8278 107.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 23 23 2 21 26 41 44 24 24 24 26 26 26 44 44 44 20 27 41 20 20 20 23 23 23 27 27 27 9 9 9 25 25 25 21 21 28 28 40 40 22 22 31 31 22 22 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 6 6 3 3 3 3 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 24 24 24 41 41 41 41 41 41 41 41 41 23 23 23 41 41 41 41 41 41 41 41 41 22 22 22 22 22 22 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 9 3 9 4 4 5 8 5 8 21 23 21 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 22 25 22 25 19 19 45 45 45 19 42 43 19 42 43 19 42 43 9 9 9 18 42 43 18 42 43 18 42 43 28 29 40 28 29 40 30 31 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 13.7125 -169.7929 -163.8921 12.6026 19.8281 -162.34 -14.7015 161.4153 168.852 -15.0313 -7.6881 167.6234 168.7263 -15.9622 -17.9392 165.5066 48.9252 163.6954 -73.1497 -49.7297 -164.6133 72.5416 61.8712 -178.3774 -58.2083 178.5777 -61.6709 58.4982 -60.039 59.7124 179.8815 -178.8374 -59.6638 60.6619 59.7568 178.9304 -60.7439 -59.3142 59.8593 -179.8149 153.2314 -6.086 -21.9722 178.7104 142.6532 -41.9269 72.9069 -51.2608 -172.1184 -53.7634 68.0859 -174.8566 -177.3642 -55.5149 61.5426 63.7928 -174.358 -57.3004 4.8087 122.7745 -117.0736 -19.5649 -142.5607 101.0308 101.5639 -21.4319 -137.8404 -141.6821 95.3221 -21.0864 110.1296 -128.2204 -8.0249 -91.2206 30.4294 150.6249 -130.1669 50.9957 -8.1543 173.0082 110.4914 -68.346 -178.4753 1.6387 0.3751 -179.5109 178.6793 -1.4277 -0.1685 179.7246 -0.3284 -179.9275 179.5572 -0.0419 -0.0852 -179.9957 -179.9781 0.1114 0.0715 -179.7406 179.6691 -0.143 0.1342 179.9464 -179.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 45 45 45 1.00e+00 60 F 0.000000 1.443642 0.000000 2.492534 1.450421 0.000000 2.383206 2.711027 2.400037 0.000000 2.753561 2.377982 1.360201 1.420624 0.000000 1.350461 2.379721 2.769412 1.425898 2.322649 0.000000 1.219155 2.377157 3.631702 3.465112 3.961596 2.191753 0.000000 3.625679 2.389384 1.210038 3.472225 2.190175 3.961573 4.691126 0.000000 2.472412 1.413619 2.494725 4.079307 3.680466 3.668453 2.887760 2.944215 0.000000 3.611196 4.113616 3.623565 1.508482 2.349914 2.351377 4.540671 4.534641 5.515908 0.000000 4.463659 4.714704 3.952363 2.134433 2.604087 3.302753 5.484346 4.664511 6.083776 1.088460 0.000000 3.938777 4.714134 4.478470 2.135498 3.300669 2.603435 4.663228 5.483766 6.077109 1.088471 1.774580 0.000000 3.772396 4.296535 3.776277 2.135741 2.575715 2.577689 4.635374 4.607654 5.703621 1.088589 1.777551 1.777898 0.000000 3.027651 3.199315 3.056665 1.518356 2.420302 2.419797 3.981291 4.025968 4.300954 2.521355 2.762377 2.761089 3.455947 0.000000 3.406619 3.933369 4.028381 2.140364 3.350437 2.665885 4.115934 5.066444 4.988950 2.755763 3.105108 2.547757 3.744546 1.088800 0.000000 3.999104 3.930561 3.431475 2.138844 2.666113 3.350862 5.024343 4.163620 4.992872 2.758204 2.551848 3.107387 3.746598 1.088779 1.773541 0.000000 2.795766 2.700391 2.828556 2.167209 2.707458 2.705355 3.684338 3.746019 3.535773 3.468980 3.759294 3.757270 4.284637 1.089266 1.773572 1.772694 0.000000 5.853411 4.666218 4.620605 6.944720 5.852421 6.793469 6.294275 3.918474 3.981002 8.063484 8.408539 8.931757 7.872292 7.546655 8.464240 7.907098 6.974496 0.000000 4.861062 3.613036 4.021847 6.157711 5.377507 5.987020 5.225712 3.674684 2.423919 7.553126 7.933846 8.259630 7.684805 6.292642 7.113434 6.728155 5.450929 2.555438 0.000000 4.852348 3.809656 4.478669 6.493987 5.818145 6.086369 4.983472 4.298223 2.524114 7.872334 8.377307 8.520606 7.918842 6.748535 7.484590 7.316827 5.927134 2.592849 1.088898 0.000000 2.844755 2.396740 3.708718 4.922647 4.774547 4.185754 2.671858 4.236848 1.323469 6.323437 7.022527 6.728314 6.480878 5.107625 5.589639 5.936213 4.318286 4.525080 2.882373 2.515743 0.000000 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5.753892 6.665792 6.133685 5.439543 2.375980 3.349088 3.506374 4.043272 5.137094 3.104527 1.341209 4.421159 2.726750 4.393652 5.243617 6.447771 7.481912 6.884835 8.723264 7.460223 8.212220 6.354773 9.047454 9.559543 8.719100 10.083305 5.227713 2.849561 2.624735 3.870970 3.271170 0.000000 0.2577931 0.1696185 0.1152096 1 -1489.54189748 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.49D+02 4.50D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.62D+01 3.81D-01. 135 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 3.20D-01 4.08D-02. 135 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 3.87D-03 6.96D-03. 135 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 3.89D-05 6.23D-04. 135 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 3.05D-07 3.58D-05. 111 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 1.61D-09 2.74D-06. 26 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 7.06D-12 1.60D-07. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 3.74D-14 1.21D-08. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 2.15D-14 1.16D-08. 3 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 1.91D-14 8.64D-09. 3 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 9.65D-15 7.43D-09. 3 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 5.55D-15 5.29D-09. 3 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 5.18D-15 4.38D-09. 3 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 5.39D-15 6.16D-09. 3 vectors produced by pass 15 Test12= 7.28D-14 1.00D-09 XBig12= 4.96D-15 5.84D-09. 2 vectors produced by pass 16 Test12= 7.28D-14 1.00D-09 XBig12= 5.38D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 973 with 138 vectors. Isotropic polarizability for W= 0.000000 318.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.56968 1.57777 1.58304 1.58525 1.58831 1.59677 1.59915 1.60057 1.60334 1.60942 1.61798 1.62560 1.62838 1.63036 1.64134 1.64670 1.64851 1.65827 1.66167 1.66588 1.67269 1.67581 1.68161 1.68476 1.69051 1.69798 1.70728 1.71128 1.71698 1.72197 1.72611 1.72993 1.73714 1.74096 1.74346 1.75306 1.75495 1.76061 1.77439 1.78107 1.78571 1.78877 1.79930 1.80137 1.80670 1.82004 1.82903 1.85047 1.86164 1.86540 1.87275 1.88323 1.89698 1.90273 1.91284 1.91844 1.92861 1.93724 1.94277 1.95105 1.95639 1.96681 1.96931 1.97055 1.97968 1.98682 1.99244 2.00207 2.00654 2.01211 2.01814 2.02854 2.02970 2.04568 2.05294 2.05847 2.06625 2.07733 2.08620 2.09445 2.09947 2.10411 2.12001 2.12520 2.13002 2.13903 2.14263 2.14990 2.15208 2.15787 2.15905 2.16689 2.17751 2.18398 2.19414 2.20006 2.20417 2.21217 2.22763 2.23881 2.24724 2.25042 2.25656 2.26164 2.27258 2.27462 2.28047 2.29074 2.30608 2.31044 2.31559 2.31944 2.33095 2.33270 2.34719 2.35067 2.36234 2.37136 2.37920 2.38311 2.39700 2.40409 2.41093 2.41568 2.42690 2.43231 2.43899 2.44720 2.46549 2.46822 2.47515 2.47764 2.48325 2.49269 2.49395 2.51032 2.52197 2.52434 2.52826 2.53504 2.54710 2.55139 2.56395 2.56829 2.57701 2.58316 2.59283 2.60389 2.60992 2.61664 2.62260 2.62957 2.63381 2.63997 2.64652 2.64939 2.65091 2.65963 2.66642 2.67114 2.68147 2.68455 2.68976 2.69287 2.70616 2.70986 2.71356 2.71497 2.71579 2.73322 2.74239 2.74611 2.75414 2.75815 2.76430 2.77654 2.78099 2.78840 2.79508 2.79915 2.80355 2.80689 2.81007 2.82429 2.82834 2.83629 2.84051 2.84313 2.85376 2.86342 2.86598 2.87196 2.87472 2.88474 2.89707 2.90623 2.91272 2.91770 2.92472 2.93132 2.93299 2.94287 2.96066 2.97171 2.98027 2.98536 2.99220 3.00013 3.00968 3.02342 3.02894 3.03061 3.03860 3.04586 3.04737 3.06255 3.06766 3.07537 3.08251 3.09198 3.10121 3.11383 3.11990 3.12654 3.13354 3.13856 3.14108 3.14284 3.14935 3.15360 3.16131 3.16564 3.16842 3.17282 3.17765 3.18082 3.18754 3.19221 3.19732 3.20750 3.21043 3.22228 3.22910 3.23054 3.23603 3.23897 3.24469 3.25193 3.25891 3.26688 3.27533 3.27642 3.28303 3.29394 3.29986 3.30575 3.31105 3.31710 3.32258 3.32346 3.32991 3.33328 3.33601 3.34404 3.34827 3.35659 3.36484 3.36653 3.37049 3.37823 3.38053 3.38334 3.39803 3.39916 3.40618 3.40808 3.41632 3.42053 3.42694 3.43244 3.43741 3.44315 3.45817 3.46500 3.46879 3.47206 3.48426 3.48829 3.49622 3.50259 3.50471 3.50905 3.51965 3.52690 3.53853 3.54354 3.55464 3.55846 3.56724 3.57809 3.58692 3.60054 3.60416 3.61101 3.62216 3.62905 3.63895 3.64764 3.65335 3.66942 3.68325 3.68699 3.70006 3.71612 3.72554 3.74544 3.75422 3.77334 3.78254 3.78578 3.79320 3.80859 3.81658 3.82872 3.84335 3.85758 3.86091 3.86809 3.88312 3.89884 3.91447 3.92817 3.93622 3.94163 3.94724 3.95951 3.97326 3.99449 4.00142 4.01630 4.02390 4.03308 4.04157 4.05244 4.06060 4.06693 4.07860 4.09492 4.10538 4.10982 4.11395 4.12420 4.13449 4.14762 4.16109 4.16597 4.17747 4.18739 4.19271 4.20120 4.21504 4.21879 4.23781 4.25272 4.29048 4.29646 4.30276 4.31211 4.33101 4.33886 4.35159 4.36616 4.39558 4.39785 4.41988 4.42671 4.45267 4.45782 4.47272 4.49415 4.50126 4.51433 4.53378 4.54479 4.54578 4.57745 4.58726 4.60162 4.61150 4.63202 4.64950 4.66362 4.67337 4.68334 4.69858 4.75546 4.76168 4.79686 4.80248 4.83523 4.84081 4.84641 4.86286 4.87823 4.88480 4.90199 4.91356 4.93213 4.98221 5.00073 5.02431 5.07542 5.07613 5.15397 5.17633 5.17955 5.19470 5.21194 5.21600 5.22992 5.26650 5.27248 5.28690 5.31258 5.32047 5.34204 5.35148 5.37272 5.38875 5.42720 5.44397 5.45343 5.49695 5.51220 5.57524 5.58223 5.60564 5.62174 5.66547 5.69527 5.71993 5.81010 5.85045 5.86386 5.86787 5.90587 5.94516 5.96020 6.00475 6.04388 6.08079 6.12099 6.19178 6.23818 6.25080 6.26362 6.31878 6.35700 6.38619 6.39872 6.42419 6.56070 6.60724 6.62742 6.65458 6.72132 6.72685 6.74922 6.77798 6.78881 6.81902 6.84155 6.85966 6.89220 6.97320 6.98286 7.02496 7.08452 7.10406 7.10657 7.18983 7.23862 7.30683 7.32051 7.38591 7.40372 7.47529 9.02847 9.10782 9.37168 19.47561 22.10835 22.41010 22.49116 22.55652 22.55939 22.63920 22.66271 22.72109 22.77171 22.82108 22.84898 22.92348 23.01296 23.32468 23.36922 23.37439 23.77090 32.76137 44.11300 44.15641 44.47976 44.56318 44.58993 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 C C C C O O O O C C H H H C H H H C C H N C O S H H H H C C C C H C H C H H H H C H H H H 0.404779 -0.307144 0.345627 0.211500 -0.254730 -0.253028 -0.454531 -0.401299 0.330593 -0.399566 0.161956 0.161728 0.160106 -0.435631 0.172979 0.173331 0.174445 -0.280890 -0.144302 0.189042 -0.307069 -0.225035 -0.254879 -0.249743 0.309927 0.173819 0.171469 0.179707 0.096256 -0.207361 -0.222647 -0.161631 0.168029 -0.158608 0.183454 -0.170640 0.166579 0.167048 0.167299 0.210624 -0.298282 0.186854 0.162300 0.180172 0.177397 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 24 29 30 31 32 34 36 41 C C C C O O O O C C C C C N C O S C C C C C C C 0.404779 -0.307144 0.345627 0.211500 -0.254730 -0.253028 -0.454531 -0.401299 0.330593 0.084223 0.085124 0.073101 0.216209 0.002858 0.165296 -0.254879 -0.072347 0.096256 -0.039332 -0.039193 0.004949 0.008439 -0.003340 0.050872 -0.00000 340.494 29.651 266.691 -19.962 29.213 347.352 315.090 14.767 252.478 -14.286 27.340 304.923 -0.0011 0.0014 0.0017 5.0220 6.5789 8.7620 20.2151 26.5381 35.8154 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 20.1343 26.4215 35.7146 46.0075 53.9066 68.7439 79.3147 93.3297 120.1896 130.6452 148.6122 154.7334 178.9239 199.5217 218.6493 242.4221 247.2893 264.4480 282.4990 285.0166 302.0044 328.6963 342.9664 354.7555 365.3761 389.7055 405.7824 415.0695 431.2903 451.9441 473.8062 506.6812 522.6853 527.8464 592.4486 604.5503 632.2587 659.1532 662.7682 672.3418 722.4775 734.6884 744.7499 772.0247 775.9780 800.4021 822.2498 833.2359 844.4791 873.3631 880.3700 917.2183 920.6151 946.6883 950.2187 954.8918 970.6190 1001.8585 1012.6352 1020.8529 1022.9139 1028.9335 1036.6109 1051.6458 1062.1227 1072.4808 1087.7907 1098.9419 1106.1981 1116.2698 1173.4475 1176.9474 1202.4830 1207.5678 1218.3942 1243.6776 1249.9922 1259.0663 1271.1615 1291.7238 1313.4614 1321.9571 1328.9735 1338.0855 1349.4538 1359.3292 1379.6949 1393.0178 1412.0914 1421.6175 1427.1452 1440.9136 1461.6792 1470.9401 1474.0050 1474.7659 1484.3073 1488.5200 1496.7050 1498.1281 1505.5862 1538.5268 1543.8484 1627.6192 1660.0475 1677.2553 1720.3583 1783.4373 2712.8715 3079.1511 3083.7253 3088.0583 3089.4189 3093.3336 3108.0454 3130.0687 3141.4139 3149.2965 3166.4984 3168.4223 3168.9300 3174.2720 3176.3988 3190.2454 3197.9949 3208.1492 3217.9287 3227.4611 3445.2544 4.5150 4.4362 5.8052 6.2096 6.2492 4.2870 4.7944 5.6303 6.2082 3.3652 5.6141 6.6618 4.1287 3.9503 1.0244 3.1820 2.5979 1.4950 5.1112 2.8957 2.4790 5.0395 3.3135 1.3454 2.3822 3.4105 3.3135 2.8725 3.7116 5.1388 2.0902 3.9249 7.8636 5.5266 5.1549 5.4787 6.2865 4.2640 4.7781 3.8636 1.7888 7.7433 2.1456 2.7915 1.7918 2.6429 1.7966 4.6129 2.5298 3.1178 1.3139 1.6866 3.2489 2.4609 1.4222 1.6205 2.8446 2.3218 1.3768 5.4437 1.3625 1.7676 1.3256 2.4354 2.1423 7.1285 3.0190 2.8816 1.8260 1.5148 1.1973 3.8604 1.1267 3.2869 1.2023 2.5842 3.1793 1.3085 1.3559 2.6572 2.7376 1.1435 3.1317 1.2066 4.3229 1.4787 1.4191 1.5983 1.4215 1.3646 1.5220 2.7480 1.0771 1.0418 1.1309 1.0670 1.2387 1.0840 1.0677 1.8128 1.2109 2.5227 2.3660 2.5891 5.8760 6.0084 10.4962 12.5833 1.0380 1.0623 1.0346 1.0350 1.0601 1.0616 1.0591 1.0993 1.1049 1.1059 1.1036 1.1096 1.1040 1.1045 1.1037 1.0890 1.0884 1.0898 1.0942 1.0985 1.0789 0.0011 0.0018 0.0044 0.0077 0.0107 0.0119 0.0178 0.0289 0.0528 0.0338 0.0731 0.0940 0.0779 0.0927 0.0289 0.1102 0.0936 0.0616 0.2403 0.1386 0.1332 0.3208 0.2296 0.0998 0.1874 0.3052 0.3215 0.2916 0.4068 0.6184 0.2765 0.5937 1.2658 0.9072 1.0660 1.1798 1.4806 1.0915 1.2366 1.0290 0.5501 2.4626 0.7012 0.9803 0.6357 0.9976 0.7157 1.8870 1.0630 1.4011 0.6000 0.8360 1.6223 1.2994 0.7566 0.8706 1.5790 1.3731 0.8318 3.3425 0.8399 1.1026 0.8392 1.5869 1.4239 4.8309 2.1047 2.0504 1.3165 1.1121 0.9714 3.1506 0.9599 2.8240 1.0516 2.3550 2.9268 1.2221 1.2908 2.6122 2.7826 1.1774 3.2589 1.2728 4.6381 1.6099 1.5916 1.8273 1.6701 1.6249 1.8265 3.3616 1.3558 1.3281 1.4477 1.3673 1.6080 1.4151 1.4092 2.3971 1.6172 3.5182 3.3226 4.0412 9.5406 9.9588 18.3029 23.5809 4.5009 5.9340 5.7969 5.8152 5.9612 5.9852 6.0279 6.3457 6.4244 6.4622 6.5196 6.5632 6.5320 6.5569 6.5611 6.5302 6.5585 6.6083 6.6758 6.7420 7.5452 0.1104 0.1443 3.0541 0.9646 1.0233 7.3113 4.5281 2.7387 0.7591 0.6397 1.0258 7.8498 3.4198 9.5311 0.0737 3.6728 9.0114 5.1598 1.2501 2.5956 2.0779 5.8046 4.6350 60.3229 23.0662 11.3383 23.3224 0.4486 10.1901 11.7733 4.4178 28.3759 11.6994 9.8165 10.5541 6.4433 0.4026 5.1515 17.0929 6.7313 80.3204 4.6399 63.4443 41.8660 41.6082 16.6674 42.6863 30.5455 66.1784 48.8983 6.4562 13.7017 3.4432 11.8830 4.6368 4.8064 65.9873 41.4686 0.1851 2.5264 0.2202 0.4578 0.7361 39.1159 13.6414 131.9368 16.4250 82.2012 8.2678 27.8967 48.6607 747.4174 3.2876 105.2339 6.5646 1.8271 338.1342 40.0530 36.7948 97.9097 175.4390 78.1437 73.8437 20.0725 86.4162 62.7706 69.4298 299.6261 52.1437 8.0631 396.1938 829.3882 25.3173 0.2816 61.6303 22.2871 101.5230 12.1797 1.6201 3.9660 4.0141 251.6576 12.2012 1013.2068 21.6206 4.1012 1884.4649 405.9545 56.6422 19.0792 6.6186 5.3861 27.8976 23.7491 28.9176 15.6278 4.6889 9.0788 17.4872 16.0328 2.4563 13.8274 15.4264 7.0507 4.6616 3.0898 20.4924 11.5162 290.4881 0.03 -0.05 -0.04 0.02 -0.03 -0.03 0.03 0.01 -0.01 0.07 0.02 -0.05 0.05 0.04 -0.02 0.05 -0.02 -0.05 0.02 -0.08 -0.05 0.02 0.03 0.01 0.00 -0.04 -0.02 0.08 0.04 -0.04 0.10 0.07 -0.04 0.10 0.03 -0.06 0.06 0.05 -0.02 0.10 0.01 -0.07 0.12 -0.01 -0.09 0.12 0.04 -0.07 0.09 -0.01 -0.08 -0.05 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.01 -0.07 -0.03 -0.00 -0.04 -0.03 0.00 -0.03 -0.02 -0.07 -0.00 0.01 -0.01 -0.07 -0.04 -0.06 0.02 0.00 -0.00 -0.01 -0.01 0.04 -0.04 -0.03 -0.02 0.00 0.02 0.10 -0.06 0.16 -0.17 0.10 -0.06 0.09 -0.02 0.22 0.21 -0.13 0.22 -0.19 0.14 0.01 -0.27 0.14 -0.17 -0.06 0.07 0.14 0.19 -0.07 0.33 -0.30 0.21 -0.06 -0.07 0.10 0.19 -0.01 -0.07 -0.03 -0.03 0.00 -0.01 -0.03 0.02 -0.02 -0.02 0.01 -0.02 -0.06 -0.01 0.01 -0.05 0.02 0.00 0.01 -0.07 -0.00 0.01 -0.04 -0.01 0.00 0.03 -0.02 0.03 0.05 -0.05 0.00 0.08 -0.03 0.01 -0.02 -0.01 -0.00 -0.13 0.01 -0.00 0.05 -0.02 0.02 -0.06 -0.01 0.01 0.11 -0.04 0.02 0.16 -0.07 0.03 0.09 -0.05 -0.04 0.12 0.00 0.10 0.03 -0.11 0.11 0.01 -0.12 0.11 0.09 -0.14 0.11 -0.01 -0.11 -0.03 -0.01 0.01 0.03 -0.04 -0.02 0.02 -0.06 -0.00 0.02 -0.09 -0.00 0.04 -0.07 0.01 0.03 -0.04 -0.02 -0.06 -0.01 0.04 0.01 -0.11 0.00 -0.05 0.01 0.00 0.05 -0.05 -0.03 0.08 -0.06 0.00 0.01 -0.01 0.04 -0.05 0.15 -0.08 0.04 -0.12 0.16 -0.09 0.21 -0.07 -0.07 0.23 -0.17 0.01 -0.06 0.17 0.09 -0.24 0.25 -0.06 0.10 0.05 -0.14 0.34 -0.16 0.03 -0.15 0.26 -0.08 0.15 0.06 0.03 -0.09 -0.01 0.01 -0.01 -0.03 -0.00 0.02 -0.04 0.02 -0.02 -0.04 -0.02 -0.04 0.03 -0.06 0.02 0.02 -0.03 -0.06 0.03 -0.01 0.04 -0.02 -0.04 0.09 -0.06 -0.04 -0.09 0.04 -0.07 0.02 -0.04 -0.06 -0.13 0.04 -0.03 -0.09 0.05 -0.05 0.19 -0.12 0.04 0.03 -0.02 -0.10 -0.18 0.03 -0.09 -0.15 0.03 -0.09 -0.26 0.10 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