Gaussian 16 GINC-C305-017 MDIXON21 Title Card Required ES64L-G16RevC.01 12-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 (5D, 7F) def2TZVP RM062X def2TZVP FTS # opt=(calcfc,ts,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:-.9736,.224,-.7276;.2987,.1596,-.0258;1.4255,.272,-.8058;.2027,-.385,-2.7156;1.385,.1931,-2.1196;-.9306,.1731,-2.0788;-2.0571,.3915,-.2138;2.6199,.5161,-.3429;.3536,.1692,1.437;.1859,.0734,-4.1491;1.0732,-.296,-4.6595;-.7006,-.3244,-4.6391;.1662,1.1607,-4.1871;.2385,-1.8909,-2.5577;-.6582,-2.3094,-3.0112;1.1142,-2.286,-3.0691;.2738,-2.1821,-1.509;2.0617,2.9919,2.7531;2.1151,.4842,3.1284;1.3521,.7254,3.8634;-.7704,-.0294,2.1013;-.9091,-.1348,3.5448;1.5248,-.1442,1.962;.5802,2.8279,1.6982;-1.6109,.1763,1.5671;2.6718,3.8306,2.4144;2.7564,-.2983,3.5269;-.7436,.8507,3.9918;-2.2896,-.6341,3.8816;-3.2897,.2601,4.247;-2.5843,-1.9924,3.7994;-4.571,-.1967,4.5306;-3.0633,1.3181,4.3107;-3.8627,-2.4508,4.0821;-1.8062,-2.6916,3.5153;-4.8584,-1.5522,4.4486;-5.3424,.5063,4.8168;-4.0827,-3.5086,4.02;-5.8553,-1.9097,4.6714;-.1531,-.8247,3.92;2.9086,1.726,2.7677;3.3893,1.5657,1.8026;3.7008,1.829,3.516;1.7518,3.2143,3.7776;2.7513,.6532,.5981; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-1753690.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,ts,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetoni 1/5=1,8=1,9=1,10=4,11=1,18=20,26=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 1/5=1,8=1,9=1,10=4,11=1,18=20,26=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 1/5=1,8=1,9=1,11=1,18=20,26=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 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 45 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 30 31 32 33 34 35 36 37 36 38 39 42 43 1.4544 1.3528 1.2109 1.3751 1.4639 1.3169 1.304 1.4447 1.4147 1.5051 1.5145 0.96 1.3206 1.3211 1.0882 1.0881 1.0882 1.0885 1.0883 1.089 1.8261 1.091 1.5232 1.0932 1.0866 1.4504 1.0874 1.5172 1.454 1.0169 1.0947 1.5062 1.0901 1.3904 1.3924 1.3896 1.0838 1.3872 1.084 1.388 1.0822 1.3904 1.0822 1.0823 1.0901 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 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 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 8 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 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 45 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 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 116.9085 125.7411 117.2217 116.0702 120.983 122.3785 122.3993 124.375 113.1742 108.1789 106.2712 109.6038 107.4349 111.3625 113.7264 117.4363 119.3318 119.9998 118.0112 115.3912 121.2625 109.5217 109.0648 109.7417 109.2086 109.7252 109.562 108.6241 109.3326 111.5357 109.1188 108.9653 109.2284 110.0871 112.4583 109.2507 109.3265 107.0367 108.5211 110.7526 109.0257 110.2639 102.885 112.1073 111.5723 126.261 114.1317 117.2129 109.0122 109.4812 108.7472 110.2271 108.9213 110.4186 125.2784 120.3152 120.2781 119.3895 120.3582 119.541 120.1008 120.3527 119.5224 120.1247 119.9919 119.8504 120.1576 120.0079 119.9053 120.0866 119.8996 120.0733 120.0269 113.0634 111.0319 109.3149 108.707 107.0402 107.4578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 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 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 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 8 8 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 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 45 45 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 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 10.1901 -178.2552 -165.5519 6.0029 21.6274 -162.2586 -12.222 164.9878 176.3521 -6.4381 13.2018 167.7793 -175.7851 -21.2075 -17.1051 165.3998 -1.6331 175.8044 45.4224 160.5329 -76.1752 -48.0262 -162.3713 72.4802 61.5092 -179.0278 -59.0011 177.1239 -63.4131 56.6136 -59.1592 60.3038 -179.6695 179.9778 -61.0416 59.8661 60.3131 179.2937 -59.7986 -61.2437 57.7368 178.6446 176.1107 -22.0744 23.0919 -175.0932 141.1117 -65.208 -53.1289 69.3634 -172.2546 -175.7309 -53.2386 65.1435 67.8502 -169.6575 -51.2754 36.8295 153.2078 -86.7906 -35.3327 -159.1123 85.0983 88.5609 -35.2186 -151.0081 -156.6411 79.5794 -36.2101 70.7462 -168.6041 -47.8831 -90.5751 30.0747 150.7957 -98.0954 80.3899 21.8125 -159.7022 142.2048 -39.3099 178.6419 -1.4312 0.1431 -179.93 -178.6438 1.539 -0.1444 -179.9617 -0.0636 179.8368 -179.9901 -0.0897 0.0662 -179.7388 179.8823 0.0774 -0.0159 179.8581 -179.9161 -0.042 0.0146 -179.8595 179.8192 -0.0549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 112 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.13902 0.00086 0.00198 0.00235 0.00307 0.00548 0.00558 0.00706 0.00825 0.01133 0.01277 0.01457 0.01692 0.01778 0.01805 0.01964 0.02105 0.02474 0.02587 0.02681 0.02752 0.02916 0.02970 0.03414 0.03616 0.03963 0.04203 0.04234 0.04309 0.04350 0.04530 0.04543 0.04595 0.04855 0.05278 0.05616 0.05832 0.06286 0.06697 0.07519 0.08014 0.08284 0.08718 0.09546 0.10177 0.10574 0.10682 0.11247 0.11397 0.11756 0.11777 0.12212 0.12312 0.12552 0.12639 0.12931 0.12959 0.13446 0.14277 0.14618 0.14770 0.15298 0.16626 0.17670 0.17955 0.18817 0.18982 0.19206 0.19392 0.19755 0.20535 0.20700 0.20983 0.21171 0.21735 0.22331 0.24032 0.25416 0.26960 0.27230 0.27429 0.27867 0.29319 0.30380 0.30540 0.30709 0.31484 0.31905 0.32821 0.33129 0.33373 0.33610 0.34042 0.34123 0.34913 0.34954 0.34977 0.35055 0.35173 0.35220 0.35503 0.35588 0.35779 0.36023 0.36232 0.36407 0.36484 0.36632 0.36701 0.37906 0.38229 0.41998 0.42448 0.42904 0.43753 0.45164 0.48235 0.48269 0.48491 0.51290 0.52431 0.55287 0.60482 0.65427 0.73845 0.78082 0.85157 1.06885 1.31559 1.648598619e-10 0.00000000e+00 Linear search 1 2 0.00018758 0.00000002 0.00000001 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 2.73326 2.56488 2.29138 2.61564 2.78894 2.49127 2.43696 2.72264 2.67976 2.84661 2.86523 1.97124 2.53281 2.54545 2.05653 2.05645 2.05660 2.05716 2.05705 2.05704 3.44898 2.05876 2.87296 2.06280 2.05355 2.72283 2.05519 2.86144 2.75202 1.91827 2.07159 2.84653 2.05971 2.63344 2.62556 2.62064 2.05034 2.62682 2.04743 2.62780 2.04513 2.62259 2.04517 2.04514 2.06464 2.06596 2.02201 2.21280 2.04644 2.03306 2.14727 2.10009 2.12778 2.18475 1.96888 1.89279 1.85413 1.92099 1.86831 1.94672 1.97661 2.03440 2.07684 1.86762 2.02671 1.93601 2.11899 1.91140 1.90625 1.91498 1.90621 1.91325 1.91168 1.89718 1.90487 1.94998 1.90297 1.90317 1.90517 1.89361 1.95467 1.89582 1.92510 1.87861 1.91417 1.94419 1.88683 1.93719 1.80199 1.95713 1.93103 2.20369 1.97291 2.02020 1.89171 1.91039 1.92943 1.91235 1.90056 1.91909 2.18925 2.08549 2.11443 2.08319 2.10159 2.08366 2.09793 2.10013 2.08787 2.09519 2.09380 2.09300 2.09637 2.09544 2.09132 2.09642 2.09222 2.09500 2.09596 1.97760 1.93486 1.90471 1.90284 1.86938 1.87032 0.25040 -2.97095 -2.82212 0.23971 0.35835 -2.84546 -0.30507 2.76797 2.91399 -0.29616 -0.08074 2.43236 2.97814 -0.79194 -0.25015 2.95223 -0.41510 2.66337 0.80488 2.80801 -1.32910 -0.87032 -2.86415 1.24791 1.07253 -3.12388 -1.02824 3.09227 -1.10413 0.99151 -1.03813 1.04865 -3.13889 -3.13356 -1.05993 1.04866 1.04787 3.12150 -1.05310 -1.06112 1.01250 3.12109 -3.02131 -0.33656 0.81926 -2.77918 2.75202 -1.05642 -0.98716 1.15884 -3.06832 -3.09804 -0.95204 1.10398 1.11901 -3.01817 -0.96215 0.73631 2.75731 -1.44677 -0.87138 -3.03496 1.22995 1.31555 -0.84804 -2.86631 -2.96608 1.15352 -0.86475 0.74420 2.82914 -1.33758 -1.92986 0.15508 2.27155 -1.21078 1.91784 0.86140 -2.29316 2.94969 -0.20487 3.12754 -0.01907 -0.00131 3.13526 -3.13063 0.01192 -0.00199 3.14056 0.00290 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0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 0.00007 0.00004 0.00003 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00010 0.00023 0.00025 0.00022 0.00024 0.00022 0.00024 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.73326 2.56488 2.29139 2.61564 2.78893 2.49126 2.43696 2.72264 2.67976 2.84661 2.86523 1.97127 2.53280 2.54544 2.05653 2.05645 2.05660 2.05716 2.05705 2.05704 3.44898 2.05876 2.87296 2.06280 2.05355 2.72283 2.05519 2.86144 2.75202 1.91827 2.07159 2.84653 2.05971 2.63344 2.62556 2.62064 2.05034 2.62682 2.04743 2.62780 2.04513 2.62259 2.04517 2.04514 2.06464 2.06596 2.02201 2.21280 2.04644 2.03306 2.14727 2.10008 2.12778 2.18475 1.96889 1.89280 1.85413 1.92099 1.86831 1.94671 1.97661 2.03440 2.07684 1.86763 2.02672 1.93602 2.11900 1.91140 1.90625 1.91498 1.90621 1.91325 1.91168 1.89718 1.90487 1.94998 1.90297 1.90317 1.90517 1.89361 1.95467 1.89582 1.92509 1.87861 1.91418 1.94418 1.88683 1.93720 1.80199 1.95713 1.93102 2.20370 1.97290 2.02020 1.89171 1.91039 1.92944 1.91235 1.90056 1.91910 2.18926 2.08549 2.11444 2.08319 2.10159 2.08366 2.09793 2.10013 2.08787 2.09519 2.09380 2.09300 2.09637 2.09544 2.09132 2.09642 2.09222 2.09500 2.09596 1.97762 1.93486 1.90471 1.90283 1.86938 1.87031 0.25040 -2.97098 -2.82213 0.23968 0.35835 -2.84545 -0.30507 2.76795 2.91401 -0.29615 -0.08074 2.43240 2.97811 -0.79193 -0.25013 2.95225 -0.41510 2.66335 0.80486 2.80800 -1.32911 -0.87032 -2.86415 1.24791 1.07253 -3.12387 -1.02823 3.09228 -1.10412 0.99152 -1.03813 1.04865 -3.13889 -3.13355 -1.05992 1.04866 1.04788 3.12150 -1.05310 -1.06112 1.01251 3.12110 -3.02123 -0.33649 0.81930 -2.77915 2.75203 -1.05637 -0.98716 1.15885 -3.06832 -3.09804 -0.95203 1.10398 1.11902 -3.01816 -0.96214 0.73629 2.75729 -1.44680 -0.87140 -3.03499 1.22994 1.31554 -0.84805 -2.86631 -2.96609 1.15350 -0.86476 0.74409 2.82902 -1.33769 -1.92996 0.15496 2.27144 -1.21055 1.91809 0.86162 -2.29292 2.94991 -0.20463 3.12756 -0.01905 -0.00131 3.13525 -3.13065 0.01189 -0.00199 3.14056 0.00290 3.13855 -3.13362 0.00202 0.00370 -3.13999 -3.13884 0.00065 -0.00118 3.13876 -3.13682 0.00313 -0.00211 3.14114 3.14159 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001015 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.347296e-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 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 45 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 30 31 32 33 34 35 36 37 36 38 39 42 43 1.4464 1.3573 1.2125 1.3841 1.4758 1.3183 1.2896 1.4408 1.4181 1.5064 1.5162 1.0431 1.3403 1.347 1.0883 1.0882 1.0883 1.0886 1.0885 1.0885 1.8251 1.0894 1.5203 1.0916 1.0867 1.4409 1.0876 1.5142 1.4563 1.0151 1.0962 1.5063 1.09 1.3936 1.3894 1.3868 1.085 1.3901 1.0835 1.3906 1.0822 1.3878 1.0823 1.0822 1.0926 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 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 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 8 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 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 45 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 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 115.8527 126.784 117.2525 116.4857 123.0296 120.3262 121.9128 125.1772 112.8086 108.4491 106.2337 110.0649 107.0461 111.5386 113.2512 116.5624 118.9942 107.0067 116.1217 110.9254 121.4091 109.5151 109.2202 109.7203 109.2176 109.6211 109.5312 108.7007 109.1408 111.7254 109.0323 109.0434 109.158 108.4961 111.9941 108.6226 110.3 107.6365 109.6741 111.3937 108.1073 110.9928 103.2466 112.1353 110.64 126.2619 113.0394 115.749 108.3872 109.4575 110.5484 109.5697 108.8943 109.956 125.435 119.49 121.1482 119.3577 120.4122 119.3849 120.2023 120.3283 119.6262 120.0455 119.9659 119.92 120.1132 120.0598 119.8239 120.1162 119.8756 120.0347 120.0896 113.3082 110.8594 109.1318 109.0247 107.1078 107.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 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 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 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 8 8 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 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 45 45 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 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 14.347 -170.2229 -161.6958 13.7343 20.5317 -163.0329 -17.479 158.5928 166.9595 -16.9687 -4.6258 139.3642 170.6351 -45.3748 -14.3324 169.1501 -23.7832 152.5999 46.116 160.8869 -76.1518 -49.8655 -164.1037 71.4999 61.4512 -178.9851 -58.9135 177.1743 -63.262 56.8096 -59.4807 60.083 -179.8454 -179.5396 -60.7295 60.0835 60.0385 178.8486 -60.3384 -60.7979 58.0122 178.8253 -173.1083 -19.2834 46.9401 -159.235 157.679 -60.5282 -56.5602 66.3967 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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 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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5.365608 2.471436 2.515918 4.387266 6.337044 6.848393 7.382745 8.232810 6.314103 8.685203 7.314179 9.060477 8.779366 9.523277 10.127412 4.953855 1.092561 0.000000 6.710872 5.331982 5.346560 7.548917 6.543228 7.674996 7.242244 4.560792 4.251523 8.860606 9.007451 9.674939 9.033841 7.542555 8.463132 7.721133 6.718183 2.143828 2.112341 2.522603 4.931463 4.734842 3.348960 3.739211 5.864520 2.500617 2.381667 4.074254 6.136920 6.765259 7.055343 8.111432 6.360780 8.356775 6.906934 8.824310 8.726749 9.129701 9.882585 4.603486 1.093257 1.758915 0.000000 6.081799 4.932174 5.297972 7.512674 6.594498 7.224654 6.313809 4.742432 3.728423 8.797367 9.197088 9.564112 8.749146 7.858716 8.688319 8.312765 7.097378 1.091585 2.815526 2.572006 3.978438 3.530203 3.620952 2.407285 4.716734 1.760418 3.745621 2.515200 4.612402 4.860761 5.753055 6.139113 4.305948 6.868782 5.957063 7.035565 6.603300 7.779047 8.040087 3.884227 2.149491 3.060339 2.440151 0.000000 3.749874 2.435511 1.880976 4.213792 3.009723 4.366050 4.617019 1.043138 2.504243 5.312224 5.565993 6.226965 5.265194 4.825978 5.806461 5.115722 4.421725 2.805943 3.263750 3.993761 3.723269 4.626586 2.592200 1.918378 4.134381 3.170437 3.992258 4.312858 5.828653 5.995531 7.037815 7.301428 5.290243 8.182632 7.226549 8.298450 7.676174 9.121209 9.306246 5.116973 2.884469 2.447756 3.928631 3.767405 0.000000 0.3150906 0.1561627 0.1203272 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= 1.77D-01 1.55D-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= 6.16D-02 5.51D-02. 132 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 2.03D-03 3.92D-03. 132 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 2.93D-05 5.18D-04. 132 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 3.22D-07 5.45D-05. 132 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 2.39D-09 3.88D-06. 115 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 1.28D-11 1.98D-07. 32 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 5.55D-14 1.15D-08. 8 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 2.73D-15 3.12D-09. 8 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 8.24D-15 5.69D-09. 8 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 9.81D-15 7.59D-09. 8 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 7.19D-15 5.70D-09. 6 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 6.48D-15 4.81D-09. 5 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 4.27D-15 3.92D-09. 1 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 1.42D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 983 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 -0.000899589 -0.000407561 0.000823679 -0.006628413 -0.001645178 -0.001722542 0.000296569 0.002298590 0.017669850 0.000747643 0.000045783 0.002137653 0.010157774 0.002483703 0.008202540 -0.000385338 0.000019892 0.000673829 -0.000523290 0.000209002 0.000362481 0.011313017 -0.002460259 -0.039538502 -0.012924882 0.001043279 -0.005562772 0.000277041 0.000169823 0.000129951 -0.000016030 0.000024453 0.000041310 -0.000032839 -0.000026208 0.000083426 0.000012743 -0.000002642 -0.000002837 -0.000079294 -0.000024722 -0.000096040 -0.000022189 -0.000021064 -0.000000392 -0.000002848 0.000042354 0.000035054 0.000005608 0.000021082 0.000012824 -0.000392297 0.001282017 -0.001556712 -0.000343655 -0.001140886 0.006124469 0.000400609 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-1489.50103485 PT1102819.400S 2026-01-13T03:56:21.000 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 0.419857 -0.145702 0.404129 0.188104 -0.222934 -0.241692 -0.415301 0.003043 0.248668 0.109892 0.116533 0.025984 0.263337 0.105708 0.091562 -0.349166 -0.648185 0.050945 -0.003965 -0.024776 0.004963 0.010399 0.005280 0.003318 -0.00000 -19.62721 -14.78301 -10.71138 -10.70461 -10.69530 -10.68679 -10.60148 -10.58914 -10.56555 -10.55961 -10.55647 -10.54893 -10.54878 -10.54779 -10.54741 -10.54653 -10.54260 -10.54166 -10.54159 -8.21524 -6.13464 -6.13203 -6.13092 -1.29562 -1.24762 -1.22327 -1.19801 -1.15672 -1.07074 -0.97492 -0.94287 -0.91918 -0.90086 -0.87581 -0.85196 -0.83679 -0.81483 -0.79702 -0.77417 -0.75110 -0.74488 -0.71170 -0.69943 -0.68822 -0.68049 -0.66424 -0.65281 -0.63285 -0.61185 -0.60393 -0.59705 -0.57792 -0.57500 -0.55873 -0.55339 -0.55148 -0.54385 -0.53134 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0.44582 0.44867 0.45038 0.45399 0.45556 0.45956 0.46208 0.46396 0.47085 0.47237 0.47761 0.48166 0.48325 0.48797 0.49276 0.49523 0.50038 0.50249 0.50349 0.50821 0.51407 0.51696 0.51814 0.52520 0.53073 0.53363 0.54114 0.54524 0.54898 0.55655 0.55933 0.56539 0.57056 0.57596 0.58771 0.59072 0.59910 0.60355 0.60562 0.61475 0.61793 0.62291 0.62835 0.63946 0.64507 0.64851 0.65636 0.66191 0.66622 0.67127 0.68202 0.68527 0.69374 0.70050 0.70630 0.70738 0.71760 0.72165 0.72977 0.73220 0.73847 0.74461 0.74887 0.75718 0.75969 0.76893 0.77436 0.77470 0.78091 0.78615 0.79020 0.79759 0.81110 0.81483 0.82109 0.82360 0.82549 0.82872 0.83672 0.84009 0.86116 0.86199 0.87130 0.87984 0.88529 0.89180 0.89704 0.89844 0.90437 0.90920 0.91663 0.91963 0.92702 0.93389 0.93972 0.94477 0.94579 0.95835 0.96074 0.97042 0.98143 0.98967 0.99705 1.00450 1.01075 1.02139 1.02626 1.03119 1.03742 1.04083 1.04747 1.05907 1.06176 1.07417 1.07536 1.08392 1.09620 1.10167 1.10744 1.11711 1.12788 1.13091 1.13457 1.13838 1.14477 1.15320 1.16588 1.17258 1.17930 1.18328 1.19124 1.20415 1.20992 1.22560 1.23039 1.23966 1.24248 1.24839 1.25112 1.25833 1.26491 1.26791 1.27119 1.28527 1.29291 1.29668 1.30616 1.31635 1.32389 1.32868 1.34303 1.34810 1.35847 1.36541 1.37425 1.38006 1.39025 1.41044 1.42632 1.43457 1.44097 1.45425 1.46691 1.48297 1.48839 1.49254 1.49501 1.50268 1.50521 1.51214 1.52042 1.53346 1.54199 1.54770 1.55672 1.56409 1.56671 1.57735 1.58536 1.58863 1.58959 1.59372 1.59713 1.59997 1.60666 1.61442 1.62309 1.62584 1.62927 1.63596 1.64048 1.65040 1.65415 1.65521 1.65815 1.66520 1.66968 1.67565 1.68654 1.68827 1.69358 1.69505 1.70347 1.71011 1.71815 1.72204 1.72227 1.73653 1.73893 1.74176 1.74594 1.74740 1.75174 1.75955 1.77357 1.78036 1.78351 1.78941 1.79068 1.80344 1.81662 1.82241 1.83233 1.84509 1.85063 1.85241 1.86690 1.88444 1.88626 1.88952 1.89796 1.90523 1.91447 1.92107 1.93586 1.93777 1.94055 1.95093 1.95949 1.96624 1.97300 1.97454 1.98254 1.98553 1.99531 2.00829 2.01051 2.01795 2.02480 2.03329 2.05153 2.05711 2.06725 2.07037 2.07815 2.08944 2.09337 2.09810 2.10915 2.11515 2.11941 2.12886 2.13303 2.14250 2.15531 2.15735 2.16602 2.17322 2.18007 2.19210 2.19634 2.20044 2.20905 2.21837 2.22085 2.22645 2.23346 2.23616 2.24604 2.25396 2.25738 2.26397 2.27832 2.29031 2.29645 2.30396 2.31373 2.32646 2.33310 2.34129 2.35091 2.35771 2.36278 2.36553 2.37610 2.38381 2.38891 2.39513 2.40806 2.41941 2.42420 2.43534 2.43654 2.44729 2.45802 2.46178 2.46829 2.47076 2.48227 2.48795 2.49095 2.50214 2.50672 2.52035 2.52920 2.53401 2.54405 2.54659 2.55627 2.55852 2.56237 2.57338 2.58056 2.58367 2.59228 2.60400 2.60820 2.62047 2.62312 2.62962 2.63673 2.63794 2.64203 2.65173 2.65674 2.66283 2.67151 2.67488 2.68520 2.68886 2.69210 2.69841 2.69985 2.70718 2.71151 2.71702 2.72127 2.73019 2.73997 2.74413 2.74719 2.75384 2.76573 2.76712 2.76925 2.77324 2.78158 2.79103 2.79145 2.80337 2.81187 2.82094 2.82854 2.83517 2.83652 2.84567 2.84831 2.85298 2.85639 2.86333 2.87166 2.87427 2.88392 2.88510 2.89237 2.91633 2.92382 2.92456 2.94118 2.94791 2.96083 2.96814 2.98176 2.99311 2.99583 3.00300 3.01475 3.02070 3.02945 3.03653 3.03752 3.05644 3.06943 3.08227 3.08715 3.09092 3.09221 3.10626 3.11113 3.11756 3.12742 3.12870 3.13236 3.14160 3.14237 3.14586 3.15224 3.15466 3.16271 3.16558 3.17207 3.18453 3.18754 3.19180 3.19576 3.20361 3.21275 3.22057 3.22211 3.23143 3.23324 3.23744 3.24565 3.25200 3.25773 3.26007 3.26866 3.27309 3.28233 3.28723 3.29114 3.29957 3.30669 3.31287 3.31810 3.32087 3.32325 3.33592 3.33861 3.34900 3.35013 3.35425 3.35691 3.36566 3.36929 3.38080 3.38811 3.39138 3.39299 3.39819 3.40531 3.40921 3.41172 3.41579 3.42038 3.43263 3.43631 3.44702 3.45127 3.45329 3.46058 3.47004 3.48145 3.48329 3.49405 3.50061 3.50753 3.51519 3.52684 3.53434 3.53885 3.54310 3.54568 3.55202 3.56839 3.57766 3.58831 3.59497 3.60459 3.61325 3.61662 3.61915 3.63235 3.63606 3.65793 3.66672 3.66702 3.68144 3.69827 3.70872 3.71430 3.72039 3.72981 3.74491 3.75427 3.77343 3.77774 3.78249 3.78854 3.80740 3.81856 3.84022 3.84235 3.86292 3.87751 3.88594 3.89673 3.91200 3.91799 3.93248 3.94351 3.94903 3.96158 3.97360 3.99056 3.99910 4.01104 4.01830 4.02445 4.03174 4.03544 4.05918 4.06857 4.07575 4.08809 4.09376 4.09736 4.11126 4.11778 4.13159 4.13374 4.14734 4.16112 4.16522 4.17464 4.17945 4.19846 4.20773 4.21290 4.23089 4.24475 4.27136 4.28691 4.29276 4.30041 4.31780 4.32363 4.35628 4.35845 4.38199 4.38885 4.40081 4.40422 4.43346 4.44000 4.45318 4.46040 4.49132 4.50059 4.51269 4.53135 4.53894 4.55833 4.57575 4.60453 4.61602 4.63253 4.64248 4.65236 4.65773 4.66863 4.68326 4.70416 4.76155 4.77938 4.78975 4.80846 4.82428 4.83561 4.84076 4.85158 4.86896 4.87829 4.89747 4.91065 4.93718 4.96276 5.00928 5.03345 5.08670 5.09728 5.14860 5.15893 5.17680 5.19901 5.20808 5.23140 5.24406 5.26816 5.29160 5.31197 5.31843 5.32679 5.35368 5.35790 5.38479 5.39587 5.42841 5.45028 5.47969 5.48908 5.53515 5.56883 5.57865 5.61895 5.64256 5.66819 5.68776 5.78666 5.82345 5.83367 5.86606 5.88429 5.91162 5.91896 5.95789 5.96856 5.98640 6.04968 6.14834 6.17479 6.19784 6.21420 6.25015 6.30503 6.34254 6.36403 6.39652 6.40702 6.50640 6.60487 6.63850 6.68058 6.68917 6.70671 6.72141 6.74016 6.76456 6.79399 6.81772 6.84230 6.87938 6.94292 6.98593 7.01083 7.02744 7.08019 7.13257 7.17626 7.23717 7.28103 7.31229 7.35531 7.39618 7.46882 9.19117 9.36448 9.46025 19.60884 22.12540 22.45159 22.48936 22.54911 22.58257 22.66445 22.67615 22.71984 22.78239 22.79538 22.85698 22.92566 22.94896 23.17605 23.32280 23.39765 23.68904 32.80756 44.09252 44.18515 44.53510 44.54633 44.57571 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 0.397045 -0.211565 0.448353 0.209576 -0.232523 -0.251171 -0.422678 -0.376324 0.074805 -0.402446 0.166597 0.167692 0.165100 -0.432036 0.178832 0.175848 0.177876 -0.278788 -0.163505 0.187507 -0.242290 -0.304354 -0.245552 -0.401014 0.297598 0.170216 0.172780 0.210064 0.089889 -0.228111 -0.182975 -0.157124 0.182613 -0.163374 0.166863 -0.167958 0.167604 0.166526 0.166945 0.180735 -0.278238 0.171026 0.160292 0.165624 0.324021 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 334.805 11.413 304.836 -18.700 12.209 279.414 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8115 -4.1527 1.7910 5.9144 -143.9656 -154.5699 -116.5191 -2.9238 0.6559 -3.1391 -5.6141 -16.2184 21.8324 -2.9238 0.6559 -3.1391 159.3704 -122.1732 -552.8712 55.3196 -21.1034 -99.1121 80.7107 -70.2081 -174.8192 33.0766 -3969.7625 -1737.2616 -7565.6731 -585.2522 1000.8430 -545.4699 -151.0862 1329.8705 -165.9584 -950.6749 -1743.0159 -1464.4949 -48.4317 387.9436 -79.4906 0 -1489.5010348 6.722E-9 1.781E-6 -4.1739094,-12.0579774,16.2318868,-2.1737564,0.4876653,-2.3338446 C01 [X(C17H21N1O5S1)] 1.499549 -1.6337958 0.7046352 -0.000000982 0.000001835 -0.000000204 -0.000000045 -0.000003120 -0.000000231 -0.000000115 -0.000002700 -0.000000546 -0.000001201 -0.000000170 -0.000000277 -0.000001902 0.000000676 -0.000000298 -0.000001522 -0.000000419 0.000000737 -0.000000726 -0.000001446 0.000000969 0.000000243 -0.000000918 -0.000006799 -0.000002807 0.000009075 0.000002625 -0.000002109 -0.000000146 -0.000000164 -0.000002440 0.000000110 -0.000000532 -0.000002138 -0.000000392 0.000000134 -0.000002545 -0.000000356 -0.000000005 -0.000001126 0.000000102 -0.000000540 -0.000001048 0.000000007 -0.000000070 -0.000001280 0.000000412 -0.000000843 -0.000000488 0.000000326 -0.000000576 -0.000000298 0.000000176 -0.000000444 0.000001817 0.000001024 -0.000002196 0.000001227 0.000000777 -0.000000561 0.000001810 -0.000004930 -0.000000091 0.000001162 0.000000747 -0.000000156 -0.000000394 -0.000000562 -0.000002263 0.000000405 0.000000159 -0.000002194 -0.000000135 -0.000000201 0.000000247 -0.000000496 0.000000976 -0.000001427 0.000000998 0.000001253 -0.000001519 0.000000919 -0.000000403 0.000000193 0.000001171 0.000000379 -0.000000123 0.000001050 -0.000000957 0.000001055 0.000001745 -0.000000667 0.000001381 0.000000894 -0.000001002 0.000001617 0.000000452 -0.000000533 0.000000621 0.000002121 -0.000000916 0.000001634 0.000002169 -0.000000258 0.000000715 0.000001586 -0.000001352 0.000001918 0.000000663 -0.000001307 0.000001899 0.000002488 -0.000001009 0.000001775 0.000001771 -0.000001536 0.000002294 0.000001360 -0.000000031 0.000000202 -0.000000816 0.000001469 -0.000001544 0.000000259 -0.000000033 -0.000001961 0.000000452 0.000001628 -0.000001527 0.000000565 0.000001037 -0.000000768 -0.000002715 0.000003193 0.000007842 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:-1.0482,-.2892,-.7966;.1413,.1978,-.1333;1.0633,.859,-.9261;.2641,-.3151,-2.7957;1.0557,.7528,-2.2402;-.9999,-.3181,-2.1527;-2.0941,-.6064,-.2714;1.9571,1.6833,-.4964;.3449,.1029,1.3253;.0246,.0448,-4.2387;.9775,.1078,-4.7606;-.5879,-.7254,-4.7031;-.4885,1.0027,-4.2979;.9809,-1.6396,-2.6202;.3685,-2.4281,-3.054;1.9342,-1.6017,-3.1443;1.1592,-1.8653,-1.5703;1.781,2.4768,3.1826;2.2858,.0132,2.8635;1.6357,-.1937,3.7094;-.6846,-.3802,2.0347;-.7785,-.4375,3.4868;1.6163,-.2372,1.6124;.473,2.4353,1.9104;-1.568,-.3301,1.5373;2.2294,3.4698,3.185;3.0891,-.7198,2.8673;-.4039,.5083,3.8952;-2.2177,-.6262,3.8895;-3.1258,.4131,3.6969;-2.6599,-1.8246,4.4361;-4.4587,.2543,4.0452;-2.7798,1.3512,3.2756;-3.9946,-1.9846,4.7896;-1.9577,-2.6358,4.5868;-4.8949,-.9468,4.5936;-5.1566,1.0677,3.8948;-4.3299,-2.921,5.2161;-5.9343,-1.071,4.8683;-.1727,-1.2551,3.8774;2.845,1.4183,2.9401;3.4029,1.63,2.0248;3.5615,1.4347,3.7657;1.3217,2.319,4.1601;1.612,2.0607,.4128; Gaussian 16 GINC-C305-017 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:-1.0482,-.2892,-.7966;.1413,.1978,-.1333;1.0633,.859,-.9261;.2641,-.3151,-2.7957;1.0557,.7528,-2.2402;-.9999,-.3181,-2.1527;-2.0941,-.6064,-.2714;1.9571,1.6833,-.4964;.3449,.1029,1.3253;.0246,.0448,-4.2387;.9775,.1078,-4.7606;-.5879,-.7254,-4.7031;-.4885,1.0027,-4.2979;.9809,-1.6396,-2.6202;.3685,-2.4281,-3.054;1.9342,-1.6017,-3.1443;1.1592,-1.8653,-1.5703;1.781,2.4768,3.1826;2.2858,.0132,2.8635;1.6357,-.1937,3.7094;-.6846,-.3802,2.0347;-.7785,-.4375,3.4868;1.6163,-.2372,1.6124;.473,2.4353,1.9104;-1.568,-.3301,1.5373;2.2294,3.4698,3.185;3.0891,-.7198,2.8673;-.4039,.5083,3.8952;-2.2177,-.6262,3.8895;-3.1258,.4131,3.6969;-2.6599,-1.8246,4.4361;-4.4587,.2543,4.0452;-2.7798,1.3512,3.2756;-3.9946,-1.9846,4.7896;-1.9577,-2.6358,4.5868;-4.8949,-.9468,4.5936;-5.1566,1.0677,3.8948;-4.3299,-2.921,5.2161;-5.9343,-1.071,4.8683;-.1727,-1.2551,3.8774;2.845,1.4183,2.9401;3.4029,1.63,2.0248;3.5615,1.4347,3.7657;1.3217,2.319,4.1601;1.612,2.0607,.4128; 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 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 45 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 30 31 32 33 34 35 36 37 36 38 39 42 43 1.4464 1.3573 1.2125 1.3841 1.4758 1.3183 1.2896 1.4408 1.4181 1.5064 1.5162 1.0431 1.3403 1.347 1.0883 1.0882 1.0883 1.0886 1.0885 1.0885 1.8251 1.0894 1.5203 1.0916 1.0867 1.4409 1.0876 1.5142 1.4563 1.0151 1.0962 1.5063 1.09 1.3936 1.3894 1.3868 1.085 1.3901 1.0835 1.3906 1.0822 1.3878 1.0823 1.0822 1.0926 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 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 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 8 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 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 45 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 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 115.8527 126.784 117.2525 116.4857 123.0296 120.3262 121.9128 125.1772 112.8086 108.4491 106.2337 110.0649 107.0461 111.5386 113.2512 116.5624 118.9942 107.0067 116.1217 110.9254 121.4091 109.5151 109.2202 109.7203 109.2176 109.6211 109.5312 108.7007 109.1408 111.7254 109.0323 109.0434 109.158 108.4961 111.9941 108.6226 110.3 107.6365 109.6741 111.3937 108.1073 110.9928 103.2466 112.1353 110.64 126.2619 113.0394 115.749 108.3872 109.4575 110.5484 109.5697 108.8943 109.956 125.435 119.49 121.1482 119.3577 120.4122 119.3849 120.2023 120.3283 119.6262 120.0455 119.9659 119.92 120.1132 120.0598 119.8239 120.1162 119.8756 120.0347 120.0896 113.3082 110.8594 109.1318 109.0247 107.1078 107.1614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 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 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 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 8 8 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 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 45 45 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 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 14.347 -170.2229 -161.6958 13.7343 20.5317 -163.0329 -17.479 158.5928 166.9595 -16.9687 -4.6258 139.3642 170.6351 -45.3748 -14.3324 169.1501 -23.7832 152.5999 46.116 160.8869 -76.1518 -49.8655 -164.1037 71.4999 61.4512 -178.9851 -58.9135 177.1743 -63.262 56.8096 -59.4807 60.083 -179.8454 -179.5396 -60.7295 60.0835 60.0385 178.8486 -60.3384 -60.7979 58.0122 178.8253 -173.1083 -19.2834 46.9401 -159.235 157.679 -60.5282 -56.5602 66.3967 -175.8019 -177.5047 -54.5478 63.2536 64.1146 -172.9285 -55.1271 42.1874 157.982 -82.894 -49.9265 -173.8907 70.4709 75.3754 -48.5888 -164.2273 -169.9438 66.092 -49.5464 42.6397 162.0978 -76.6374 -110.573 8.8852 130.1499 -69.3727 109.8842 49.3546 -131.3886 169.0051 -11.7381 179.1951 -1.0929 -0.0752 179.6369 -179.3717 0.683 -0.114 179.9408 0.1662 179.8254 -179.5435 0.1157 0.2122 -179.9078 -179.8428 0.0372 -0.0678 179.8374 -179.7263 0.1789 -0.1205 179.9743 179.9998 0.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04479 0.00106 0.00201 0.00253 0.00317 0.00554 0.00638 0.00688 0.00811 0.01059 0.01407 0.01629 0.01724 0.01771 0.01786 0.01817 0.02116 0.02475 0.02572 0.02720 0.02868 0.02905 0.02970 0.03007 0.03495 0.03887 0.04170 0.04254 0.04313 0.04362 0.04547 0.04571 0.04672 0.04796 0.05280 0.05648 0.05813 0.06351 0.06745 0.07363 0.07941 0.08468 0.08582 0.09620 0.10036 0.10191 0.10693 0.11230 0.11248 0.11747 0.11764 0.12214 0.12502 0.12569 0.12760 0.12880 0.12911 0.13476 0.13820 0.14317 0.14485 0.14730 0.15334 0.16803 0.17221 0.17807 0.18756 0.19058 0.19259 0.19377 0.19613 0.20462 0.20834 0.21097 0.21742 0.21868 0.22916 0.23224 0.24311 0.26927 0.27252 0.27395 0.28085 0.28689 0.29874 0.30251 0.30807 0.31545 0.31852 0.32647 0.33585 0.33725 0.33887 0.34103 0.34274 0.34511 0.34570 0.34951 0.34981 0.35154 0.35173 0.35508 0.35535 0.35734 0.35820 0.36230 0.36400 0.36482 0.36638 0.36717 0.36844 0.37432 0.38905 0.41518 0.42359 0.42845 0.44905 0.46349 0.48177 0.48240 0.49814 0.52373 0.60038 0.64009 0.70238 0.79392 0.84326 1.17100 2.17076 D45 D13 D48 D11 D46 1 0.38226 0.32028 -0.30244 0.28584 0.28449 R12 D44 D60 D47 D12 Angle between quadratic step and forces= 81.72 degrees. 1 2 0.00020845 0.00000003 0.00000002 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 2.73326 2.56488 2.29138 2.61564 2.78894 2.49127 2.43696 2.72264 2.67976 2.84661 2.86523 1.97124 2.53281 2.54545 2.05653 2.05645 2.05660 2.05716 2.05705 2.05704 3.44898 2.05876 2.87296 2.06280 2.05355 2.72283 2.05519 2.86144 2.75202 1.91827 2.07159 2.84653 2.05971 2.63344 2.62556 2.62064 2.05034 2.62682 2.04743 2.62780 2.04513 2.62259 2.04517 2.04514 2.06464 2.06596 2.02201 2.21280 2.04644 2.03306 2.14727 2.10009 2.12778 2.18475 1.96888 1.89279 1.85413 1.92099 1.86831 1.94672 1.97661 2.03440 2.07684 1.86762 2.02671 1.93601 2.11899 1.91140 1.90625 1.91498 1.90621 1.91325 1.91168 1.89718 1.90487 1.94998 1.90297 1.90317 1.90517 1.89361 1.95467 1.89582 1.92510 1.87861 1.91417 1.94419 1.88683 1.93719 1.80199 1.95713 1.93103 2.20369 1.97291 2.02020 1.89171 1.91039 1.92943 1.91235 1.90056 1.91909 2.18925 2.08549 2.11443 2.08319 2.10159 2.08366 2.09793 2.10013 2.08787 2.09519 2.09380 2.09300 2.09637 2.09544 2.09132 2.09642 2.09222 2.09500 2.09596 1.97760 1.93486 1.90471 1.90284 1.86938 1.87032 0.25040 -2.97095 -2.82212 0.23971 0.35835 -2.84546 -0.30507 2.76797 2.91399 -0.29616 -0.08074 2.43236 2.97814 -0.79194 -0.25015 2.95223 -0.41510 2.66337 0.80488 2.80801 -1.32910 -0.87032 -2.86415 1.24791 1.07253 -3.12388 -1.02824 3.09227 -1.10413 0.99151 -1.03813 1.04865 -3.13889 -3.13356 -1.05993 1.04866 1.04787 3.12150 -1.05310 -1.06112 1.01250 3.12109 -3.02131 -0.33656 0.81926 -2.77918 2.75202 -1.05642 -0.98716 1.15884 -3.06832 -3.09804 -0.95204 1.10398 1.11901 -3.01817 -0.96215 0.73631 2.75731 -1.44677 -0.87138 -3.03496 1.22995 1.31555 -0.84804 -2.86631 -2.96608 1.15352 -0.86475 0.74420 2.82914 -1.33758 -1.92986 0.15508 2.27155 -1.21078 1.91784 0.86140 -2.29316 2.94969 -0.20487 3.12754 -0.01907 -0.00131 3.13526 -3.13063 0.01192 -0.00199 3.14056 0.00290 3.13854 -3.13363 0.00202 0.00370 -3.13998 -3.13885 0.00065 -0.00118 3.13876 -3.13682 0.00312 -0.00210 3.14114 3.14159 0.00165 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -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 2.73325 2.56488 2.29139 2.61565 2.78893 2.49127 2.43695 2.72264 2.67976 2.84661 2.86523 1.97133 2.53280 2.54544 2.05653 2.05645 2.05660 2.05716 2.05705 2.05704 3.44898 2.05876 2.87296 2.06280 2.05355 2.72283 2.05519 2.86144 2.75202 1.91827 2.07159 2.84653 2.05971 2.63344 2.62556 2.62064 2.05034 2.62682 2.04743 2.62780 2.04513 2.62259 2.04517 2.04514 2.06464 2.06596 2.02201 2.21280 2.04644 2.03307 2.14728 2.10007 2.12777 2.18475 1.96890 1.89280 1.85413 1.92100 1.86831 1.94671 1.97661 2.03440 2.07684 1.86762 2.02672 1.93600 2.11900 1.91140 1.90625 1.91498 1.90621 1.91325 1.91168 1.89718 1.90487 1.94998 1.90297 1.90317 1.90517 1.89361 1.95467 1.89582 1.92509 1.87861 1.91418 1.94419 1.88683 1.93720 1.80199 1.95712 1.93103 2.20369 1.97290 2.02020 1.89171 1.91039 1.92945 1.91234 1.90056 1.91910 2.18927 2.08549 2.11444 2.08319 2.10159 2.08366 2.09793 2.10013 2.08787 2.09519 2.09380 2.09300 2.09637 2.09544 2.09132 2.09642 2.09222 2.09500 2.09596 1.97762 1.93487 1.90470 1.90282 1.86938 1.87032 0.25041 -2.97102 -2.82213 0.23962 0.35835 -2.84544 -0.30509 2.76791 2.91404 -0.29614 -0.08066 2.43246 2.97814 -0.79193 -0.25012 2.95229 -0.41511 2.66333 0.80486 2.80799 -1.32912 -0.87032 -2.86415 1.24791 1.07251 -3.12389 -1.02824 3.09227 -1.10414 0.99151 -1.03815 1.04864 -3.13890 -3.13357 -1.05995 1.04864 1.04785 3.12148 -1.05313 -1.06114 1.01249 3.12107 -3.02122 -0.33652 0.81933 -2.77915 2.75204 -1.05637 -0.98716 1.15884 -3.06833 -3.09804 -0.95204 1.10398 1.11902 -3.01817 -0.96215 0.73629 2.75729 -1.44680 -0.87141 -3.03500 1.22992 1.31552 -0.84807 -2.86633 -2.96611 1.15348 -0.86478 0.74405 2.82898 -1.33773 -1.92997 0.15496 2.27144 -1.21054 1.91811 0.86163 -2.29291 2.94992 -0.20462 3.12757 -0.01905 -0.00131 3.13525 -3.13065 0.01189 -0.00199 3.14055 0.00290 3.13854 -3.13362 0.00202 0.00370 -3.13999 -3.13884 0.00065 -0.00118 3.13876 -3.13681 0.00313 -0.00211 3.14114 -3.14159 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001107 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.133842e-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 1 1 1 2 2 3 3 4 4 4 4 8 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 22 22 22 29 29 30 30 31 31 32 32 34 34 36 41 41 2 6 7 3 9 5 8 5 6 10 14 45 21 23 11 12 13 15 16 17 24 26 41 44 20 23 27 41 22 25 28 29 40 30 31 32 33 34 35 36 37 36 38 39 42 43 1.4464 1.3573 1.2125 1.3841 1.4758 1.3183 1.2896 1.4408 1.4181 1.5064 1.5162 1.0431 1.3403 1.347 1.0883 1.0882 1.0883 1.0886 1.0885 1.0885 1.8251 1.0894 1.5203 1.0916 1.0867 1.4409 1.0876 1.5142 1.4563 1.0151 1.0962 1.5063 1.09 1.3936 1.3894 1.3868 1.085 1.3901 1.0835 1.3906 1.0822 1.3878 1.0823 1.0822 1.0926 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 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 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 8 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 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 45 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 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 19 42 43 42 43 43 115.8527 126.784 117.2525 116.4857 123.0296 120.3262 121.9128 125.1772 112.8086 108.4491 106.2337 110.0649 107.0461 111.5386 113.2512 116.5624 118.9942 107.0067 116.1217 110.9254 121.4091 109.5151 109.2202 109.7203 109.2176 109.6211 109.5312 108.7007 109.1408 111.7254 109.0323 109.0434 109.158 108.4961 111.9941 108.6226 110.3 107.6365 109.6741 111.3937 108.1073 110.9928 103.2466 112.1353 110.64 126.2619 113.0394 115.749 108.3872 109.4575 110.5484 109.5697 108.8943 109.956 125.435 119.49 121.1482 119.3577 120.4122 119.3849 120.2023 120.3283 119.6262 120.0455 119.9659 119.92 120.1132 120.0598 119.8239 120.1162 119.8756 120.0347 120.0896 113.3082 110.8594 109.1318 109.0247 107.1078 107.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 7 1 1 9 9 1 1 3 3 2 8 2 5 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 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 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 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 8 8 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 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 45 45 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 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 14.347 -170.2229 -161.6958 13.7343 20.5317 -163.0329 -17.479 158.5928 166.9595 -16.9687 -4.6258 139.3642 170.6351 -45.3748 -14.3324 169.1501 -23.7832 152.5999 46.116 160.8869 -76.1518 -49.8655 -164.1037 71.4999 61.4512 -178.9851 -58.9135 177.1743 -63.262 56.8096 -59.4807 60.083 -179.8454 -179.5396 -60.7295 60.0835 60.0385 178.8486 -60.3384 -60.7979 58.0122 178.8253 -173.1083 -19.2834 46.9401 -159.235 157.679 -60.5282 -56.5602 66.3967 -175.8019 -177.5047 -54.5478 63.2536 64.1146 -172.9285 -55.1271 42.1874 157.982 -82.894 -49.9265 -173.8907 70.4709 75.3754 -48.5888 -164.2273 -169.9438 66.092 -49.5464 42.6397 162.0978 -76.6374 -110.573 8.8852 130.1499 -69.3727 109.8842 49.3546 -131.3886 169.0051 -11.7381 179.1951 -1.0929 -0.0752 179.6369 -179.3717 0.683 -0.114 179.9408 0.1662 179.8254 -179.5435 0.1157 0.2122 -179.9078 -179.8428 0.0372 -0.0678 179.8374 -179.7263 0.1789 -0.1205 179.9743 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.446379 0.000000 2.406973 1.384137 0.000000 2.391443 2.714101 2.347861 0.000000 2.756110 2.362842 1.318321 1.440758 0.000000 1.357275 2.376193 2.673290 1.418067 2.319443 0.000000 1.212548 2.379630 3.541891 3.466622 3.955330 2.195382 0.000000 3.607290 2.373926 1.289585 3.485225 2.172347 3.936032 4.658876 0.000000 2.568499 1.475846 2.481298 4.142933 3.693275 3.752657 3.000247 2.900886 0.000000 3.620805 4.109843 3.565719 1.506359 2.357613 2.352106 4.544437 4.519251 5.573493 0.000000 4.469239 4.703066 3.908245 2.132769 2.602792 3.300337 5.486081 4.650279 6.118679 1.088271 0.000000 3.957649 4.718820 4.416155 2.129000 3.309516 2.615373 4.682147 5.475012 6.156181 1.088226 1.774317 0.000000 3.773770 4.288150 3.714486 2.135388 2.584851 2.570560 4.623814 4.571183 5.755426 1.088307 1.778811 1.777789 0.000000 3.044098 3.204034 3.019886 1.516217 2.423557 2.426633 4.004970 4.062671 4.359823 2.524140 2.763102 2.763289 3.457743 0.000000 3.417258 3.934146 3.976897 2.131286 3.354541 2.671500 4.138244 5.095974 5.058154 2.763569 3.116821 2.556127 3.748692 1.088602 0.000000 4.016144 3.939446 3.425488 2.136866 2.670744 3.352588 5.046908 4.219418 5.040777 2.748660 2.539675 3.091775 3.739445 1.088546 1.772807 0.000000 2.820554 2.712519 2.801071 2.169262 2.704389 2.719321 3.722338 3.792424 3.594689 3.472143 3.755494 3.763817 4.287215 1.088540 1.772923 1.774140 0.000000 5.611569 4.344880 4.473727 6.770218 5.736249 6.634034 6.037669 3.767657 3.338778 8.004648 8.327750 8.834639 7.954966 7.159444 8.059078 7.529125 6.467691 0.000000 4.960181 3.689702 4.070772 6.018406 5.301619 6.005628 5.421710 3.766387 2.478099 7.453470 7.736061 8.127581 7.743467 5.874128 6.682270 6.231012 4.945387 2.534932 0.000000 5.245605 4.141593 4.787870 6.649172 6.052180 6.428503 5.470685 4.616737 2.727220 8.113157 8.500801 8.717640 8.370176 6.525543 7.234725 7.003189 5.558463 2.725850 1.086693 0.000000 2.856014 2.390891 3.654737 4.923064 4.752539 4.199725 2.712216 4.200278 1.340306 6.327598 7.012573 6.747352 6.484798 5.101771 5.585462 5.930641 4.312932 3.944557 3.108814 2.867580 0.000000 4.294495 3.788816 4.954544 6.369600 6.130229 5.645162 3.985456 5.277020 2.495246 7.782087 8.449885 8.197238 7.922152 6.468112 6.932538 7.258553 5.600743 3.890680 3.159373 2.436684 1.456306 0.000000 3.592450 2.326482 2.819900 4.611504 4.017059 4.585530 4.177550 2.872516 1.346995 6.070269 6.414224 6.706964 6.395279 4.503976 5.304035 4.958833 3.604140 3.139788 1.440859 2.097448 2.343619 3.047678 0.000000 4.130966 3.048443 3.298326 5.454860 4.516346 5.124378 4.539000 2.925780 2.408040 6.612571 7.083303 7.406365 6.443576 6.114651 6.950439 6.631926 5.575055 1.825120 3.171853 3.391081 3.046692 3.507776 2.921919 0.000000 2.391419 2.447705 3.795548 4.704377 4.725016 3.733493 1.903805 4.540455 1.972763 6.003203 6.806927 6.329246 6.082026 5.049401 5.406567 5.983314 4.410424 4.669314 4.090070 3.873057 1.015103 2.106110 3.186528 3.457267 0.000000 6.381680 5.106582 5.007754 7.345518 6.179971 7.298435 6.874211 4.100997 4.283152 8.467707 8.717922 9.368011 8.334706 7.833582 8.784833 8.115884 7.226448 1.089448 3.471901 3.748083 4.963511 4.940171 4.073107 2.404068 5.619128 0.000000 5.543227 4.305318 4.581169 6.341448 5.691178 6.487053 6.060538 4.286122 3.253510 7.776276 7.957905 8.416192 8.191880 5.950053 6.736597 6.184757 4.972852 3.468316 1.087557 1.760202 3.879359 3.927099 1.994240 4.208837 4.859011 4.288693 0.000000 4.802531 4.077079 5.051828 6.774368 6.311334 6.133142 4.632517 5.122542 2.707283 8.158313 8.774450 8.688339 8.208435 6.998709 7.583557 7.711952 6.160331 3.026034 2.923026 2.165060 2.080801 1.096239 3.138126 2.901993 2.760080 4.025986 3.842707 0.000000 4.841578 4.735682 6.013394 7.137743 7.084457 6.171423 4.162817 6.480576 3.697770 8.458437 9.250495 8.746382 8.525072 7.323551 7.625410 8.225867 6.538258 5.110614 4.662930 3.881788 2.418942 1.506320 4.476099 4.530937 2.458189 6.086820 5.405186 2.139380 0.000000 5.000128 5.038913 6.254574 7.360373 7.269748 6.266762 4.225121 6.710601 4.215041 8.545984 9.405266 8.848581 8.439168 7.809278 8.115222 8.744484 7.162164 5.347966 5.489994 4.800069 3.058101 2.505531 5.220642 4.498043 2.764625 6.187327 6.371619 2.730780 1.393554 0.000000 5.686463 5.728504 7.058097 7.945187 8.063533 6.959703 4.895370 7.612485 4.735044 9.271043 10.076851 9.435372 9.433491 7.942336 8.101592 8.866685 7.117881 6.308329 5.505460 4.651876 3.428509 2.522789 5.364510 5.860067 3.439264 7.314343 6.060730 3.290028 1.389385 2.402260 0.000000 5.947318 6.214770 7.454708 8.332301 8.376389 7.120829 4.996627 7.989375 5.522296 9.421646 10.349705 9.616495 9.269880 8.809373 8.994227 9.798201 8.221252 6.679691 6.851496 6.120099 4.323092 3.786088 6.562419 5.799677 3.871391 7.470564 7.701073 4.065510 2.412829 1.386782 2.776769 0.000000 4.719347 4.635043 5.715428 6.993009 6.744847 5.951580 4.109023 6.064299 3.889185 8.126217 8.957859 8.530918 7.920172 7.605829 8.016133 8.494546 7.024603 4.698634 5.255511 4.698067 2.987920 2.692494 4.961296 3.690529 2.705026 5.439519 6.237031 2.596011 2.145460 1.084993 3.383306 2.148073 0.000000 6.539268 6.790004 8.144859 8.857802 9.078413 7.742248 5.579062 8.764578 5.932191 10.088769 10.968451 10.163851 10.188246 8.932024 8.986404 9.911917 8.186938 7.472994 6.866242 6.006279 4.595698 3.799249 6.680590 6.912704 4.382192 8.429895 7.448146 4.461845 2.411037 2.774545 1.390054 2.404643 3.859513 0.000000 5.942679 5.891962 7.192585 8.051299 8.195824 7.191047 5.266857 7.734288 4.841519 9.434247 10.174339 9.582774 9.712684 7.846626 7.989749 8.717099 6.944061 6.487663 5.291031 4.432490 3.636247 2.726375 5.232016 6.228006 3.842908 7.534928 5.665568 3.574704 2.143023 3.384181 1.083453 3.860221 4.276891 2.148080 0.000000 6.654663 7.001251 8.320402 9.034175 9.219532 7.815392 5.624026 8.931688 6.264164 10.158492 11.095000 10.248378 10.113189 9.329814 9.401259 10.341314 8.688574 7.634194 7.448349 6.633141 4.959479 4.292947 7.196298 6.888627 4.559604 8.499743 8.171726 4.772253 2.786796 2.404845 2.406430 1.390570 3.389949 1.387815 3.388238 0.000000 6.381972 6.711911 7.872217 8.721159 8.736704 7.468044 5.435036 8.382425 6.148138 9.697675 10.651965 9.900139 9.429519 9.351170 9.541115 10.341916 8.852125 7.115012 7.587116 6.910913 5.055234 4.647554 7.265206 6.123779 4.515509 7.799078 8.499578 4.785457 3.392105 2.142802 3.858999 1.082238 2.472403 3.386364 4.942451 2.148254 0.000000 7.338230 7.637782 9.005731 9.596087 9.904491 8.495007 6.361607 9.662238 6.792422 10.823679 11.699481 10.826611 10.984973 9.552785 9.524314 10.529868 8.792151 8.403371 7.610049 6.730375 5.465006 4.665947 7.452990 7.917495 5.279687 9.380423 8.087329 5.377657 3.389392 3.856795 2.144739 3.386843 4.941756 1.082255 2.470770 2.145822 4.282478 0.000000 7.521780 7.971161 9.288029 9.885787 10.134991 8.614603 6.432793 9.931772 7.304795 10.940380 11.911306 10.968893 10.861736 10.208950 10.214211 11.242737 9.612821 8.657713 8.530270 7.708350 6.005569 5.375174 8.264842 7.880215 5.541625 9.491997 9.249351 5.833250 3.869037 3.385660 3.387760 2.147426 4.284268 2.145529 4.282685 1.082241 2.475229 2.473429 0.000000 4.852422 4.277328 5.391779 6.753095 6.554797 6.158302 4.617936 5.683304 2.936884 8.221878 8.820156 8.606895 8.487241 6.610415 7.050724 7.339219 5.641303 4.269362 2.946349 2.103638 2.103120 1.089954 3.060500 4.231445 2.877286 5.345453 3.456357 1.778645 2.139555 3.396560 2.611963 4.547145 3.735275 3.996441 2.365581 4.786186 5.498627 4.674407 5.849129 0.000000 5.660013 4.271493 4.293616 6.524180 5.520808 6.613221 6.229615 3.559178 3.253959 7.834232 8.031487 8.648658 7.979564 6.613804 7.540364 6.853467 5.828192 1.520302 1.514208 2.157015 4.063538 4.107676 2.452153 2.778619 4.949743 2.155799 2.153271 3.506553 5.541879 6.101976 6.561862 7.478017 5.635235 7.860133 6.497256 8.260437 8.065971 8.688527 9.326947 4.139143 0.000000 5.608572 4.164955 3.844016 6.072300 4.946587 6.374241 6.363251 2.906825 3.488902 7.290849 7.364843 8.169449 7.450726 6.175142 7.174276 6.270637 5.493284 2.165158 2.136605 3.047330 4.555014 4.888356 2.616928 3.040651 5.365608 2.471436 2.515918 4.387266 6.337044 6.848393 7.382745 8.232810 6.314103 8.685203 7.314179 9.060477 8.779366 9.523277 10.127412 4.953855 1.092561 0.000000 6.710872 5.331982 5.346560 7.548917 6.543228 7.674996 7.242244 4.560792 4.251523 8.860606 9.007451 9.674939 9.033841 7.542555 8.463132 7.721133 6.718183 2.143828 2.112341 2.522603 4.931463 4.734842 3.348960 3.739211 5.864520 2.500617 2.381667 4.074254 6.136920 6.765259 7.055343 8.111432 6.360780 8.356775 6.906934 8.824310 8.726749 9.129701 9.882585 4.603486 1.093257 1.758915 0.000000 6.081799 4.932174 5.297972 7.512674 6.594498 7.224654 6.313809 4.742432 3.728423 8.797367 9.197088 9.564112 8.749146 7.858716 8.688319 8.312765 7.097378 1.091585 2.815526 2.572006 3.978438 3.530203 3.620952 2.407285 4.716734 1.760418 3.745621 2.515200 4.612402 4.860761 5.753055 6.139113 4.305948 6.868782 5.957063 7.035565 6.603300 7.779047 8.040087 3.884227 2.149491 3.060339 2.440151 0.000000 3.749874 2.435511 1.880976 4.213792 3.009723 4.366050 4.617019 1.043138 2.504243 5.312224 5.565993 6.226965 5.265194 4.825978 5.806461 5.115722 4.421725 2.805943 3.263750 3.993761 3.723269 4.626586 2.592200 1.918378 4.134381 3.170437 3.992258 4.312858 5.828653 5.995531 7.037815 7.301428 5.290243 8.182632 7.226549 8.298450 7.676174 9.121209 9.306246 5.116973 2.884469 2.447756 3.928631 3.767405 0.000000 0.3150906 0.1561627 0.1203272 1 -1489.50103485 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= 1.58D+02 4.23D+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= 1.73D+01 3.59D-01. 135 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 4.53D-01 8.37D-02. 135 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 5.95D-03 7.59D-03. 135 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 5.40D-05 8.30D-04. 135 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 3.93D-07 4.36D-05. 111 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 2.08D-09 2.74D-06. 28 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 8.99D-12 1.59D-07. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 3.91D-14 1.44D-08. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 2.35D-14 1.12D-08. 3 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 3.43D-14 1.15D-08. 3 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 1.30D-14 7.12D-09. 3 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 7.47D-15 5.86D-09. 3 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 3.53D-15 3.52D-09. 3 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 4.19D-15 4.58D-09. 2 vectors produced by pass 15 Test12= 7.28D-14 1.00D-09 XBig12= 4.06D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 9.47D-15 Solved reduced A of dimension 972 with 138 vectors. Isotropic polarizability for W= 0.000000 334.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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22.78239 22.79538 22.85698 22.92566 22.94896 23.17605 23.32280 23.39765 23.68904 32.80756 44.09252 44.18515 44.53510 44.54633 44.57571 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 0.397043 -0.211565 0.448353 0.209576 -0.232523 -0.251173 -0.422676 -0.376324 0.074806 -0.402446 0.166597 0.167692 0.165100 -0.432037 0.178832 0.175848 0.177876 -0.278788 -0.163504 0.187507 -0.242289 -0.304354 -0.245553 -0.401015 0.297598 0.170216 0.172779 0.210064 0.089890 -0.228112 -0.182974 -0.157123 0.182612 -0.163375 0.166863 -0.167958 0.167604 0.166527 0.166945 0.180735 -0.278238 0.171026 0.160292 0.165624 0.324021 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 0.397043 -0.211565 0.448353 0.209576 -0.232523 -0.251173 -0.422676 -0.052303 0.074806 0.096943 0.100519 0.057052 0.196782 0.055309 0.086444 -0.245553 -0.401015 0.089890 -0.045499 -0.016111 0.010481 0.003152 -0.001014 0.053080 0.00000 349.442 31.343 328.796 -20.240 -3.871 325.677 323.392 21.564 309.603 -16.821 -9.299 284.526 -246.6246 -4.9960 -0.0015 -0.0009 0.0002 3.6632 5.0045 18.9410 28.0161 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 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