Gaussian 16 GINC-PERUTZ STUDENT NEW-compoundopt 6-31G** ES64L-G16RevA.03 21-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 506.42759999999976 -1 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;4;5;6;7;8;9;10;1;2;3;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.396,1.339,-2.225;-3.855,-.081,-.494;2.817,-3.7,1.406;1.434,2.163,2.231;-1.573,3.175,2.322;-2.278,1.003,2.195;4.379,1.266,1.345;5.949,.846,-1.303;-6.215,1.043,-.668;-7.662,-1.325,-.381;.153,2.259,.254;2.922,1.165,-.492;5.612,-.475,-.975;4.739,-2.993,-.171;4.483,-5.325,.12;.821,2.589,-.992;2.145,2.376,-.226;1.25,2.273,1.041;-1.184,2.042,.358;-1.953,1.828,-.735;-1.389,1.712,-2.15;-3.454,1.661,-.708;-1.745,1.984,1.716;3.955,.745,.326;4.607,-.526,-.154;4.126,-1.842,.282;-5.627,-.02,-.494;-6.304,-1.31,-.334;3.066,-2.023,1.145;4.133,-4.033,.356;-5.813,-2.579,-.134;-6.942,-3.429,-.053;-8.042,-2.618,-.21;7.049,.811,-2.199;.652,3.626,-1.305;2.787,3.265,-.223;-1.579,2.644,-2.693;-1.89,.904,-2.694;2.707,.6,-1.311;-3.892,2.24,.112;-3.897,2.045,-1.634;2.437,-1.286,1.625;-4.778,-2.879,-.052;-6.952,-4.498,.1;-9.107,-2.798,-.224;7.317,1.838,-2.458;6.777,.276,-3.114;7.911,.332,-1.724;3.987,-6.1,.548;5.253,-5.567,-.494; g16 /usr/local/g16/l1.exe "/home/student/Silvia/ceftiofur_-1/geom/Gau-255756.inp" -scrdir="/home/student/Silvia/ceftiofur_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 26 27 28 29 31 31 32 32 33 34 34 34 16 21 22 27 29 30 18 23 23 24 13 34 27 28 33 16 18 19 17 24 39 25 26 30 30 49 50 17 35 18 36 20 23 21 22 37 38 40 41 25 26 29 28 31 42 32 43 33 44 45 46 47 48 1.8065 1.8251 1.8003 1.773 1.7154 1.7162 1.2092 1.3473 1.2149 1.2205 1.4022 1.4192 1.2272 1.3589 1.3585 1.4518 1.3502 1.3585 1.4632 1.383 1.0179 1.2987 1.3805 1.314 1.3592 1.0148 1.0141 1.5444 1.0963 1.5546 1.0966 1.3534 1.4705 1.5277 1.5105 1.0953 1.0954 1.0952 1.096 1.507 1.4674 1.3788 1.4656 1.3753 1.0813 1.4155 1.0807 1.3756 1.0799 1.0802 1.0925 1.0943 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 22 29 13 28 16 16 18 17 17 24 8 26 30 30 49 1 1 1 11 11 17 12 12 12 16 16 18 4 4 11 11 11 20 19 19 21 1 1 1 20 20 37 2 2 2 20 20 40 5 5 6 7 7 12 13 13 24 14 14 25 2 2 9 10 10 27 3 3 26 3 3 14 28 28 32 31 31 33 10 10 32 8 8 8 46 46 47 1 2 3 8 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 21 27 30 34 33 18 19 19 24 39 39 25 30 49 50 50 11 17 35 17 35 35 16 18 36 18 36 36 11 17 17 20 23 23 21 22 22 20 37 38 37 38 38 20 40 41 40 41 41 6 19 19 12 25 25 24 26 26 25 29 29 9 28 28 27 31 31 26 42 42 14 15 15 32 43 43 33 44 44 32 45 45 46 47 48 47 48 48 93.476 100.9129 89.1574 108.1035 106.6002 97.1268 123.7015 139.1716 122.7151 119.569 117.7155 111.768 108.8752 121.7924 121.8343 116.3732 108.6786 116.41 115.0482 86.4125 112.8996 113.8424 118.6348 113.5175 111.135 85.4008 113.0453 112.8627 134.1347 136.0948 89.6213 121.5087 116.9031 121.5205 123.3841 124.5867 112.0261 114.4979 108.8567 106.0318 109.3023 110.314 107.5862 109.2954 109.4791 110.4518 110.6306 110.3541 106.6014 126.3327 109.3786 124.2886 128.5857 118.4029 113.0112 120.2016 118.4701 121.3275 120.3098 115.932 123.7582 120.5747 115.5543 123.8187 117.8759 110.5866 131.5375 109.5826 120.9549 129.4625 116.4528 119.2178 124.3294 106.1198 127.5233 126.3569 106.0949 127.5819 126.3232 110.5985 115.6429 133.7586 108.4587 110.3231 110.3172 108.8039 108.7268 110.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 21 21 21 16 16 16 27 27 27 22 22 30 30 29 29 34 13 13 13 33 33 28 28 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 39 39 39 17 17 39 39 8 8 30 30 26 26 49 49 50 50 1 1 1 11 11 11 35 35 35 12 12 16 16 36 36 11 11 23 23 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 12 12 13 13 24 24 14 14 25 25 2 2 9 9 10 10 27 27 28 28 43 43 31 31 44 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 16 16 16 21 21 21 22 22 22 27 27 29 29 30 30 13 34 34 34 28 28 33 33 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 25 25 26 26 30 30 30 30 30 30 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 33 11 17 35 20 37 38 20 40 41 9 28 26 42 14 15 25 46 47 48 27 31 32 45 1 17 35 1 17 35 4 17 4 17 20 23 20 23 16 18 36 16 18 36 7 25 7 25 24 26 25 29 3 15 3 14 3 14 12 18 36 12 18 36 12 18 36 4 11 4 11 4 11 21 22 21 22 5 6 5 6 1 37 38 1 37 38 2 40 41 2 40 41 13 26 13 26 14 29 14 29 3 42 3 42 10 31 10 31 32 43 32 43 33 44 33 44 10 45 10 45 61.0125 156.4144 -66.677 -46.6918 75.9568 -168.5545 -179.9861 58.6943 -58.3934 2.5258 179.9971 0.0399 179.9441 -0.0281 179.9945 -179.965 -179.9616 60.9605 -60.981 179.9923 -0.04 0.0578 -179.9314 126.295 9.5995 -104.8054 -53.6149 -170.3104 75.2847 174.5442 -9.5168 -5.5705 170.3685 14.809 -168.141 -165.0542 11.9958 -166.026 -68.0953 60.4038 14.1988 112.1294 -119.3715 0.0179 -179.8676 179.7971 -0.0884 -0.0027 179.6855 179.9955 0.0265 0.0067 179.9828 0.0058 -179.9697 179.931 -0.0445 -3.0431 -117.385 129.7002 106.0525 -8.2894 -121.2042 -140.46 105.1982 -7.7167 65.4016 -110.3952 -175.3026 8.9006 -62.2057 121.9975 4.4856 -176.2116 -172.4282 6.8746 62.952 -117.1362 -119.9984 59.9135 19.0162 -103.3907 138.5087 -160.3646 77.2285 -40.8722 -89.7036 30.9155 148.6447 89.6684 -149.7125 -31.9833 -90.2202 90.1008 89.6781 -90.001 0.3113 -179.7223 179.9957 -0.0378 -0.0468 -179.9404 179.9854 0.0918 -177.4176 2.6228 -0.0382 -179.9977 0.0081 -179.9036 179.9699 0.0582 0.0266 179.9941 179.9397 -0.0928 -0.0527 179.9337 179.9793 -0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 148 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00221 0.00397 0.00423 0.00474 0.00638 0.00702 0.00770 0.00864 0.00939 0.01069 0.01139 0.01167 0.01315 0.01363 0.01458 0.01477 0.01681 0.01783 0.01871 0.01914 0.01962 0.02061 0.02087 0.02139 0.02203 0.02312 0.02367 0.02422 0.02475 0.02643 0.03392 0.03648 0.04020 0.04345 0.04546 0.04650 0.04985 0.05154 0.05904 0.06267 0.06505 0.07073 0.07098 0.07267 0.07822 0.08372 0.10175 0.10737 0.10992 0.11567 0.11671 0.12156 0.12797 0.13345 0.14694 0.15272 0.15620 0.15757 0.15965 0.15975 0.16000 0.16005 0.16030 0.16127 0.18222 0.18406 0.19587 0.20949 0.21059 0.22094 0.22259 0.22604 0.23392 0.23518 0.23897 0.24044 0.24239 0.24423 0.24664 0.24913 0.24928 0.25056 0.25069 0.25211 0.25470 0.25734 0.25775 0.25933 0.26016 0.26244 0.26946 0.27314 0.28794 0.29210 0.29824 0.31572 0.31814 0.32793 0.33173 0.33654 0.33772 0.33983 0.34072 0.34150 0.34267 0.34281 0.34324 0.34426 0.34592 0.34981 0.35306 0.35835 0.35912 0.35974 0.35979 0.36027 0.36604 0.37098 0.40541 0.41019 0.42292 0.42967 0.44067 0.44601 0.45261 0.45519 0.46563 0.46985 0.48270 0.48778 0.49228 0.49785 0.50628 0.51106 0.52630 0.55876 0.60198 0.62320 0.67080 0.72027 0.79915 0.97528 1.05753 -1.25905859e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.46611 3.48311 3.50682 3.41031 3.28956 3.36247 2.29100 2.36771 2.38023 2.31579 2.63472 2.70350 2.31303 2.59576 2.55856 2.76531 2.61528 2.66123 2.71372 2.57674 1.91236 2.43694 2.62153 2.46328 2.57870 1.90902 1.91223 2.94610 2.06387 2.93292 2.06144 2.55817 2.92006 2.86656 2.84224 2.07224 2.06715 2.05222 2.06509 2.87667 2.77154 2.59205 2.76257 2.59753 2.04247 2.68868 2.04151 2.58358 2.04064 2.03956 2.06167 2.06827 2.06815 1.63455 1.75438 1.54146 1.90708 1.86642 1.65832 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2.06167 2.06827 2.06815 1.63455 1.75438 1.54146 1.90708 1.86642 1.65832 2.21140 2.33804 2.13026 2.06700 2.06614 1.94585 1.93279 2.05868 1.99964 1.99401 1.93515 2.04832 1.91319 1.53838 1.97692 2.02453 2.09184 2.01860 1.88415 1.48212 1.97494 1.99105 2.34306 2.34343 1.59404 2.07291 2.01965 2.18894 2.18434 2.12084 1.97775 2.03589 1.88997 1.83577 1.92510 1.90984 1.85758 1.96920 1.81846 1.83569 1.95209 1.94512 1.93645 2.24558 2.00725 2.03015 2.16741 2.11959 1.99573 2.13855 2.08603 2.05685 2.09530 2.02642 2.16143 2.15964 1.98473 2.13880 2.02604 1.91211 2.34503 1.92134 2.10137 2.25988 2.00276 2.10680 2.17180 1.86035 2.20620 2.21663 1.84975 2.22390 2.20953 1.93614 2.02370 2.32335 1.83915 1.93702 1.93701 1.91772 1.91750 1.91427 0.94952 2.67928 -1.24590 -0.79082 1.39216 -2.91050 -1.82638 2.33580 0.29741 0.06317 -3.08393 -0.00415 3.10372 0.00283 3.08214 -3.13421 3.13915 1.06413 -1.06927 -3.13978 -0.00106 0.00050 -3.14144 1.96527 -0.10591 -2.15858 -0.81257 -2.88374 1.34677 -2.96244 0.10636 -0.22830 2.84050 0.20600 -2.87676 -2.42077 0.77966 2.46795 -2.08131 0.17289 -0.88958 0.84435 3.09856 -0.14429 2.96545 -3.07005 0.03968 -0.07506 3.13162 -3.13627 -0.00283 -0.00063 -3.07729 0.47657 -2.73362 2.90130 -0.30889 0.16654 -1.87122 2.42149 2.13217 0.09441 -1.89606 -2.14243 2.10300 0.11252 0.86099 -2.20778 2.96895 -0.09982 -1.33990 1.87452 0.04215 -3.07346 3.11870 0.00308 0.57291 -2.58858 -2.50540 0.61630 0.37893 -1.78620 2.45914 -2.78678 1.33128 -0.70657 -1.60304 0.44046 2.61944 1.56169 -2.67800 -0.49902 -1.31778 1.75975 1.85470 -1.35095 0.07351 -3.05927 -3.00602 0.14439 0.00493 -3.09897 3.13803 0.03413 -3.10016 0.04522 0.03600 -3.10180 0.00120 -3.13726 3.13918 0.00072 -0.00087 -3.14067 3.13757 -0.00224 0.00023 -3.14093 3.14006 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000077 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.388668e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 26 27 28 29 31 31 32 32 33 34 34 34 16 21 22 27 29 30 18 23 23 24 13 34 27 28 33 16 18 19 17 24 39 25 26 30 30 49 50 17 35 18 36 20 23 21 22 37 38 40 41 25 26 29 28 31 42 32 43 33 44 45 46 47 48 1.8342 1.8432 1.8557 1.8047 1.7408 1.7793 1.2123 1.2529 1.2596 1.2255 1.3942 1.4306 1.224 1.3736 1.3539 1.4633 1.3839 1.4083 1.436 1.3636 1.012 1.2896 1.3873 1.3035 1.3646 1.0102 1.0119 1.559 1.0922 1.552 1.0909 1.3537 1.5452 1.5169 1.504 1.0966 1.0939 1.086 1.0928 1.5223 1.4666 1.3717 1.4619 1.3746 1.0808 1.4228 1.0803 1.3672 1.0799 1.0793 1.091 1.0945 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 22 29 13 28 16 16 18 17 17 24 8 26 30 30 49 1 1 1 11 11 17 12 12 12 16 16 18 4 4 11 11 11 20 19 19 21 1 1 1 20 20 37 2 2 2 20 20 40 5 5 6 7 7 12 13 13 24 14 14 25 2 2 9 10 10 27 3 3 26 3 3 14 28 28 32 31 31 33 10 10 32 8 8 8 46 46 47 1 2 3 8 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 21 27 30 34 33 18 19 19 24 39 39 25 30 49 50 50 11 17 35 17 35 35 16 18 36 18 36 36 11 17 17 20 23 23 21 22 22 20 37 38 37 38 38 20 40 41 40 41 41 6 19 19 12 25 25 24 26 26 25 29 29 9 28 28 27 31 31 26 42 42 14 15 15 32 43 43 33 44 44 32 45 45 46 47 48 47 48 48 93.6526 100.5184 88.3191 109.2679 106.9382 95.015 126.7041 133.9601 122.055 118.4305 118.3812 111.4891 110.7406 117.9536 114.5711 114.2484 110.8759 117.3599 109.6177 88.1426 113.269 115.997 119.8533 115.6573 107.9537 84.919 113.1558 114.079 134.2473 134.2687 91.332 118.7692 115.7175 125.4171 125.1536 121.5151 113.3166 116.648 108.2875 105.1817 110.3002 109.4259 106.4312 112.8267 104.1898 105.1776 111.8463 111.4473 110.9505 128.6622 115.007 116.319 124.1835 121.4437 114.3471 122.5297 119.5205 117.8491 120.052 116.1053 123.841 123.7385 113.7167 122.5441 116.0838 109.5558 134.3601 110.0849 120.3994 129.4815 114.7494 120.7106 124.4347 106.59 126.406 127.0038 105.9831 127.42 126.5968 110.9328 115.9493 133.1179 105.3755 110.9832 110.9826 109.877 109.8647 109.6798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 21 21 21 16 16 16 27 27 27 22 22 30 30 29 29 34 13 13 13 33 33 28 28 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 39 39 39 17 17 39 39 8 8 30 30 26 26 49 49 50 50 1 1 1 11 11 11 35 35 35 12 12 16 16 36 36 11 11 23 23 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 12 12 13 13 24 24 14 14 25 25 2 2 9 9 10 10 27 27 28 28 43 43 31 31 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 16 16 16 21 21 21 22 22 22 27 27 29 29 30 30 13 34 34 34 28 28 33 33 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 25 25 26 26 30 30 30 30 30 30 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 11 17 35 20 37 38 20 40 41 9 28 26 42 14 15 25 46 47 48 27 31 32 45 1 17 35 1 17 35 4 17 4 17 20 23 20 23 16 18 36 16 18 36 7 25 7 25 24 26 25 29 3 15 3 14 3 14 12 18 36 12 18 36 12 18 36 4 11 4 11 4 11 21 22 21 22 5 6 5 6 1 37 38 1 37 38 2 40 41 2 40 41 13 26 13 26 14 29 14 29 3 42 3 42 10 31 10 31 32 43 32 43 33 44 33 44 10 45 10 54.4035 153.5113 -71.385 -45.3107 79.7649 -166.7596 -104.6435 133.8315 17.0406 3.62 -176.6954 -0.2377 177.83 0.1623 176.5935 -179.5772 179.8604 60.9702 -61.2644 -179.8963 -0.061 0.0286 -179.9915 112.6014 -6.0682 -123.6775 -46.5567 -165.2264 77.1643 -169.7352 6.094 -13.0808 162.7485 11.803 -164.8261 -138.6998 44.6711 141.4027 -119.2505 9.9059 -50.9691 48.3777 177.5341 -8.2671 169.9076 -175.9011 2.2736 -4.3008 179.4288 -179.6953 -0.1624 -0.0359 -176.3155 27.3053 -156.6247 166.2321 -17.698 9.5418 -107.213 138.7411 122.1643 5.4095 -108.6364 -122.7523 120.4929 6.447 49.3312 -126.4965 170.1084 -5.7193 -76.7704 107.4019 2.4151 -176.0964 178.6881 0.1766 32.8253 -148.3149 -143.5487 35.3111 21.7112 -102.3414 140.8983 -159.6706 76.2767 -40.4835 -91.847 25.2366 150.0833 89.4783 -153.4382 -28.5914 -75.5033 100.8263 106.2666 -77.4038 4.2117 -175.2834 -172.2322 8.2728 0.2825 -177.558 179.7958 1.9552 -177.6255 2.5917 2.0634 -177.7195 0.0687 -179.7518 179.8618 0.0413 -0.0497 -179.9472 179.7694 -0.1282 0.0132 -179.962 179.9119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506.42759999999976 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;4;5;6;7;8;9;10;1;2;3;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0907,1.3267,-1.5923;-4.4485,.333,.5361;4.3552,-3.0161,2.4922;1.2892,.9875,2.6378;-1.0867,2.9488,3.427;-2.857,1.5874,3.0521;4.7761,1.683,-.0192;4.9583,.2609,-2.6917;-5.0945,.9495,-1.9959;-6.4768,-1.3548,-2.4899;-.0021,2.1599,.9993;2.6835,.7751,-.2076;5.1062,-.8435,-1.8536;5.3142,-2.8659,.0705;5.849,-4.8893,1.1626;.652,2.3839,-.2904;1.9831,1.8944,.3571;1.1037,1.5808,1.5969;-1.3882,2.0984,1.2406;-2.2303,2.0144,.1841;-1.8029,1.9276,-1.2688;-3.7233,2.0326,.3653;-1.817,2.2159,2.7205;4.0444,.7356,-.2817;4.612,-.6184,-.6839;4.6619,-1.6708,.3364;-5.1942,.1276,-1.0944;-5.9315,-1.1251,-1.2502;4.0828,-1.5619,1.575;5.242,-3.669,1.0946;-6.2276,-2.1762,-.4154;-6.9925,-3.0999,-1.1809;-7.1109,-2.5493,-2.4267;5.512,-.0431,-3.9753;.6306,3.4282,-.6095;2.7042,2.6976,.5146;-1.9247,2.9004,-1.76;-2.4566,1.2291,-1.7992;2.1672,-.0773,-.3836;-4.0131,2.5389,1.2813;-4.2256,2.4723,-.4999;3.4985,-.7538,1.9918;-5.9361,-2.2742,.6202;-7.4014,-4.044,-.8527;-7.5963,-2.875,-3.334;5.3611,.8554,-4.5755;4.9929,-.8896,-4.4355;6.5811,-.2638,-3.8986;5.4664,-5.5737,1.7996;6.1346,-5.2676,.2685; Gaussian 16 GINC-PERUTZ STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506.42759999999976 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;4;5;6;7;8;9;10;1;2;3;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0907,1.3267,-1.5923;-4.4485,.333,.5361;4.3552,-3.0161,2.4922;1.2892,.9875,2.6378;-1.0867,2.9488,3.427;-2.857,1.5874,3.0521;4.776,1.683,-.0192;4.9583,.2609,-2.6917;-5.0945,.9495,-1.9959;-6.4768,-1.3548,-2.4899;-.0021,2.1599,.9993;2.6835,.7751,-.2076;5.1062,-.8435,-1.8536;5.3142,-2.8659,.0705;5.849,-4.8893,1.1626;.652,2.3839,-.2904;1.9831,1.8944,.3571;1.1037,1.5808,1.5969;-1.3882,2.0984,1.2406;-2.2303,2.0144,.1841;-1.8029,1.9276,-1.2688;-3.7233,2.0326,.3653;-1.817,2.2159,2.7205;4.0444,.7356,-.2817;4.612,-.6184,-.6839;4.6619,-1.6708,.3364;-5.1942,.1276,-1.0944;-5.9315,-1.1251,-1.2502;4.0828,-1.5619,1.575;5.242,-3.669,1.0946;-6.2276,-2.1762,-.4154;-6.9925,-3.0999,-1.1809;-7.1109,-2.5493,-2.4267;5.512,-.0431,-3.9753;.6306,3.4282,-.6095;2.7042,2.6976,.5146;-1.9247,2.9004,-1.76;-2.4566,1.2291,-1.7992;2.1672,-.0773,-.3836;-4.0131,2.5389,1.2813;-4.2256,2.4723,-.4999;3.4985,-.7538,1.9918;-5.9361,-2.2742,.6202;-7.4014,-4.044,-.8527;-7.5963,-2.875,-3.334;5.3611,.8554,-4.5755;4.9929,-.8896,-4.4356;6.5811,-.2638,-3.8986;5.4664,-5.5737,1.7996;6.1346,-5.2676,.2685; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 26 27 28 29 31 31 32 32 33 34 34 34 16 21 22 27 29 30 18 23 23 24 13 34 27 28 33 16 18 19 17 24 39 25 26 30 30 49 50 17 35 18 36 20 23 21 22 37 38 40 41 25 26 29 28 31 42 32 43 33 44 45 46 47 48 1.8342 1.8432 1.8557 1.8047 1.7408 1.7793 1.2123 1.2529 1.2596 1.2255 1.3942 1.4306 1.224 1.3736 1.3539 1.4633 1.3839 1.4083 1.436 1.3636 1.012 1.2896 1.3873 1.3035 1.3646 1.0102 1.0119 1.559 1.0922 1.552 1.0909 1.3537 1.5452 1.5169 1.504 1.0966 1.0939 1.086 1.0928 1.5223 1.4666 1.3717 1.4619 1.3746 1.0808 1.4228 1.0803 1.3672 1.0799 1.0793 1.091 1.0945 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 22 29 13 28 16 16 18 17 17 24 8 26 30 30 49 1 1 1 11 11 17 12 12 12 16 16 18 4 4 11 11 11 20 19 19 21 1 1 1 20 20 37 2 2 2 20 20 40 5 5 6 7 7 12 13 13 24 14 14 25 2 2 9 10 10 27 3 3 26 3 3 14 28 28 32 31 31 33 10 10 32 8 8 8 46 46 47 1 2 3 8 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 21 27 30 34 33 18 19 19 24 39 39 25 30 49 50 50 11 17 35 17 35 35 16 18 36 18 36 36 11 17 17 20 23 23 21 22 22 20 37 38 37 38 38 20 40 41 40 41 41 6 19 19 12 25 25 24 26 26 25 29 29 9 28 28 27 31 31 26 42 42 14 15 15 32 43 43 33 44 44 32 45 45 46 47 48 47 48 48 93.6526 100.5184 88.3191 109.2679 106.9382 95.015 126.7041 133.9601 122.055 118.4305 118.3812 111.4891 110.7406 117.9536 114.5711 114.2484 110.8759 117.3599 109.6177 88.1426 113.269 115.997 119.8533 115.6573 107.9537 84.919 113.1558 114.079 134.2473 134.2687 91.332 118.7692 115.7175 125.4171 125.1536 121.5151 113.3166 116.648 108.2875 105.1817 110.3002 109.4259 106.4312 112.8267 104.1898 105.1776 111.8463 111.4473 110.9505 128.6622 115.007 116.319 124.1835 121.4437 114.3471 122.5297 119.5205 117.8491 120.052 116.1053 123.841 123.7385 113.7167 122.5441 116.0838 109.5558 134.3601 110.0849 120.3994 129.4815 114.7494 120.7106 124.4347 106.59 126.406 127.0038 105.9831 127.42 126.5968 110.9328 115.9493 133.1179 105.3755 110.9832 110.9826 109.877 109.8647 109.6798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 21 21 21 16 16 16 27 27 27 22 22 30 30 29 29 34 13 13 13 33 33 28 28 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 39 39 39 17 17 39 39 8 8 30 30 26 26 49 49 50 50 1 1 1 11 11 11 35 35 35 12 12 16 16 36 36 11 11 23 23 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 12 12 13 13 24 24 14 14 25 25 2 2 9 9 10 10 27 27 28 28 43 43 31 31 44 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 16 16 16 21 21 21 22 22 22 27 27 29 29 30 30 13 34 34 34 28 28 33 33 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 25 25 26 26 30 30 30 30 30 30 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 33 11 17 35 20 37 38 20 40 41 9 28 26 42 14 15 25 46 47 48 27 31 32 45 1 17 35 1 17 35 4 17 4 17 20 23 20 23 16 18 36 16 18 36 7 25 7 25 24 26 25 29 3 15 3 14 3 14 12 18 36 12 18 36 12 18 36 4 11 4 11 4 11 21 22 21 22 5 6 5 6 1 37 38 1 37 38 2 40 41 2 40 41 13 26 13 26 14 29 14 29 3 42 3 42 10 31 10 31 32 43 32 43 33 44 33 44 10 45 10 45 54.4035 153.5113 -71.385 -45.3107 79.7649 -166.7596 -104.6435 133.8315 17.0406 3.62 -176.6954 -0.2377 177.83 0.1623 176.5935 -179.5772 179.8604 60.9702 -61.2644 -179.8963 -0.061 0.0286 -179.9915 112.6014 -6.0682 -123.6775 -46.5567 -165.2264 77.1643 -169.7352 6.094 -13.0808 162.7485 11.803 -164.8261 -138.6998 44.6711 141.4027 -119.2505 9.9059 -50.9691 48.3777 177.5341 -8.2671 169.9076 -175.9011 2.2736 -4.3008 179.4288 -179.6953 -0.1624 -0.0359 -176.3155 27.3053 -156.6247 166.2321 -17.698 9.5418 -107.213 138.7411 122.1643 5.4095 -108.6364 -122.7523 120.4929 6.447 49.3312 -126.4965 170.1084 -5.7193 -76.7704 107.4019 2.4151 -176.0964 178.6881 0.1766 32.8253 -148.3149 -143.5487 35.3111 21.7112 -102.3414 140.8983 -159.6706 76.2767 -40.4835 -91.847 25.2366 150.0833 89.4783 -153.4382 -28.5914 -75.5033 100.8263 106.2666 -77.4038 4.2117 -175.2834 -172.2322 8.2728 0.2825 -177.558 179.7958 1.9552 -177.6255 2.5917 2.0634 -177.7195 0.0687 -179.7518 179.8618 0.0413 -0.0497 -179.9472 179.7694 -0.1282 0.0132 -179.962 179.9119 -0.0633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00218 0.00296 0.00300 0.00372 0.00402 0.00477 0.00536 0.00569 0.00621 0.00869 0.00907 0.00993 0.01068 0.01152 0.01291 0.01320 0.01460 0.01479 0.01544 0.01601 0.01710 0.01936 0.02140 0.02287 0.02389 0.02437 0.02490 0.03248 0.03325 0.03429 0.03624 0.04223 0.04359 0.04632 0.04724 0.05001 0.05045 0.05377 0.05493 0.05530 0.05646 0.06179 0.06227 0.06701 0.06786 0.07192 0.08532 0.08591 0.08971 0.09303 0.09430 0.09849 0.09897 0.10351 0.10867 0.11215 0.12068 0.12101 0.12404 0.13027 0.13220 0.13236 0.13790 0.15120 0.15356 0.15969 0.16187 0.16547 0.17154 0.17347 0.17481 0.17682 0.17756 0.17775 0.18200 0.18506 0.18840 0.19067 0.19514 0.19611 0.19743 0.20186 0.20694 0.21342 0.21730 0.22085 0.22632 0.22791 0.23439 0.23666 0.24340 0.24591 0.25679 0.26277 0.27019 0.27975 0.28582 0.28732 0.31341 0.31765 0.32370 0.32581 0.33106 0.33290 0.33586 0.34101 0.34142 0.34203 0.34334 0.34483 0.34633 0.34756 0.35501 0.36004 0.36917 0.37259 0.37400 0.37806 0.37921 0.38031 0.38210 0.38880 0.39585 0.41631 0.42646 0.43314 0.45297 0.45576 0.45768 0.46633 0.47124 0.47242 0.47503 0.49283 0.53333 0.58536 0.58821 0.60799 0.70008 0.76093 0.79189 0.81966 0.84466 Angle between quadratic step and forces= 78.07 degrees. 1 2 0.00000454 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.46611 3.48311 3.50682 3.41031 3.28956 3.36247 2.29100 2.36771 2.38023 2.31579 2.63472 2.70350 2.31303 2.59576 2.55856 2.76531 2.61528 2.66123 2.71372 2.57674 1.91236 2.43694 2.62153 2.46328 2.57870 1.90902 1.91223 2.94610 2.06387 2.93292 2.06144 2.55817 2.92006 2.86656 2.84224 2.07224 2.06715 2.05222 2.06509 2.87667 2.77154 2.59205 2.76257 2.59753 2.04247 2.68868 2.04151 2.58358 2.04064 2.03956 2.06167 2.06827 2.06815 1.63455 1.75438 1.54146 1.90708 1.86642 1.65832 2.21140 2.33804 2.13026 2.06700 2.06614 1.94585 1.93279 2.05868 1.99964 1.99401 1.93515 2.04832 1.91319 1.53838 1.97692 2.02453 2.09184 2.01860 1.88415 1.48212 1.97494 1.99105 2.34306 2.34343 1.59404 2.07291 2.01965 2.18894 2.18434 2.12084 1.97775 2.03589 1.88997 1.83577 1.92510 1.90984 1.85757 1.96920 1.81846 1.83570 1.95209 1.94512 1.93645 2.24558 2.00725 2.03015 2.16741 2.11959 1.99573 2.13855 2.08603 2.05685 2.09530 2.02642 2.16143 2.15964 1.98473 2.13880 2.02605 1.91211 2.34503 1.92134 2.10137 2.25988 2.00276 2.10680 2.17180 1.86035 2.20620 2.21663 1.84975 2.22390 2.20953 1.93614 2.02370 2.32335 1.83915 1.93702 1.93701 1.91772 1.91750 1.91427 0.94952 2.67928 -1.24590 -0.79082 1.39216 -2.91050 -1.82637 2.33580 0.29741 0.06318 -3.08392 -0.00415 3.10372 0.00283 3.08214 -3.13421 3.13916 1.06413 -1.06926 -3.13978 -0.00107 0.00050 -3.14144 1.96527 -0.10591 -2.15858 -0.81257 -2.88374 1.34677 -2.96244 0.10636 -0.22830 2.84050 0.20600 -2.87676 -2.42077 0.77966 2.46794 -2.08131 0.17289 -0.88958 0.84435 3.09855 -0.14429 2.96545 -3.07005 0.03968 -0.07506 3.13162 -3.13627 -0.00283 -0.00063 -3.07729 0.47657 -2.73362 2.90130 -0.30889 0.16654 -1.87122 2.42149 2.13217 0.09441 -1.89606 -2.14243 2.10300 0.11252 0.86099 -2.20778 2.96895 -0.09982 -1.33990 1.87452 0.04215 -3.07346 3.11870 0.00308 0.57291 -2.58858 -2.50540 0.61629 0.37893 -1.78620 2.45914 -2.78678 1.33128 -0.70657 -1.60303 0.44046 2.61945 1.56169 -2.67800 -0.49901 -1.31778 1.75975 1.85470 -1.35095 0.07351 -3.05927 -3.00602 0.14439 0.00493 -3.09897 3.13803 0.03413 -3.10015 0.04523 0.03601 -3.10179 0.00120 -3.13726 3.13918 0.00072 -0.00087 -3.14067 3.13757 -0.00224 0.00023 -3.14093 3.14005 -0.00111 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.46611 3.48311 3.50682 3.41031 3.28956 3.36247 2.29100 2.36771 2.38023 2.31579 2.63472 2.70350 2.31303 2.59576 2.55856 2.76531 2.61528 2.66123 2.71372 2.57674 1.91236 2.43694 2.62153 2.46328 2.57870 1.90902 1.91223 2.94610 2.06387 2.93292 2.06144 2.55817 2.92006 2.86656 2.84224 2.07224 2.06715 2.05222 2.06509 2.87667 2.77154 2.59205 2.76257 2.59753 2.04247 2.68868 2.04151 2.58358 2.04064 2.03956 2.06167 2.06827 2.06815 1.63455 1.75438 1.54146 1.90708 1.86642 1.65832 2.21140 2.33804 2.13026 2.06700 2.06614 1.94585 1.93279 2.05868 1.99964 1.99401 1.93515 2.04832 1.91319 1.53838 1.97692 2.02453 2.09184 2.01860 1.88415 1.48212 1.97494 1.99105 2.34306 2.34343 1.59404 2.07291 2.01965 2.18894 2.18434 2.12084 1.97775 2.03589 1.88997 1.83577 1.92510 1.90984 1.85758 1.96920 1.81846 1.83570 1.95209 1.94512 1.93645 2.24558 2.00725 2.03015 2.16741 2.11959 1.99573 2.13855 2.08603 2.05685 2.09530 2.02642 2.16143 2.15964 1.98473 2.13880 2.02605 1.91211 2.34503 1.92134 2.10137 2.25988 2.00276 2.10680 2.17180 1.86035 2.20620 2.21663 1.84975 2.22390 2.20953 1.93614 2.02370 2.32335 1.83915 1.93702 1.93701 1.91772 1.91750 1.91427 0.94952 2.67928 -1.24590 -0.79082 1.39216 -2.91051 -1.82637 2.33580 0.29741 0.06318 -3.08392 -0.00415 3.10372 0.00283 3.08214 -3.13421 3.13915 1.06413 -1.06927 -3.13978 -0.00107 0.00050 -3.14144 1.96527 -0.10591 -2.15858 -0.81257 -2.88374 1.34677 -2.96244 0.10636 -0.22830 2.84050 0.20600 -2.87676 -2.42077 0.77966 2.46794 -2.08131 0.17289 -0.88958 0.84435 3.09856 -0.14429 2.96545 -3.07005 0.03968 -0.07506 3.13162 -3.13627 -0.00283 -0.00063 -3.07729 0.47657 -2.73362 2.90130 -0.30889 0.16654 -1.87122 2.42149 2.13217 0.09441 -1.89606 -2.14243 2.10300 0.11252 0.86099 -2.20778 2.96895 -0.09982 -1.33990 1.87452 0.04215 -3.07346 3.11870 0.00308 0.57291 -2.58858 -2.50540 0.61630 0.37893 -1.78619 2.45914 -2.78678 1.33128 -0.70657 -1.60303 0.44046 2.61945 1.56169 -2.67800 -0.49902 -1.31778 1.75975 1.85470 -1.35095 0.07351 -3.05927 -3.00602 0.14439 0.00493 -3.09897 3.13803 0.03413 -3.10015 0.04523 0.03601 -3.10179 0.00120 -3.13726 3.13918 0.00072 -0.00087 -3.14067 3.13757 -0.00224 0.00023 -3.14093 3.14005 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.453150e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 26 27 28 29 31 31 32 32 33 34 34 34 16 21 22 27 29 30 18 23 23 24 13 34 27 28 33 16 18 19 17 24 39 25 26 30 30 49 50 17 35 18 36 20 23 21 22 37 38 40 41 25 26 29 28 31 42 32 43 33 44 45 46 47 48 1.8342 1.8432 1.8557 1.8047 1.7408 1.7793 1.2123 1.2529 1.2596 1.2255 1.3942 1.4306 1.224 1.3736 1.3539 1.4633 1.3839 1.4083 1.436 1.3636 1.012 1.2896 1.3873 1.3035 1.3646 1.0102 1.0119 1.559 1.0922 1.552 1.0909 1.3537 1.5452 1.5169 1.504 1.0966 1.0939 1.086 1.0928 1.5223 1.4666 1.3717 1.4619 1.3746 1.0808 1.4228 1.0803 1.3672 1.0799 1.0793 1.091 1.0945 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 22 29 13 28 16 16 18 17 17 24 8 26 30 30 49 1 1 1 11 11 17 12 12 12 16 16 18 4 4 11 11 11 20 19 19 21 1 1 1 20 20 37 2 2 2 20 20 40 5 5 6 7 7 12 13 13 24 14 14 25 2 2 9 10 10 27 3 3 26 3 3 14 28 28 32 31 31 33 10 10 32 8 8 8 46 46 47 1 2 3 8 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 21 27 30 34 33 18 19 19 24 39 39 25 30 49 50 50 11 17 35 17 35 35 16 18 36 18 36 36 11 17 17 20 23 23 21 22 22 20 37 38 37 38 38 20 40 41 40 41 41 6 19 19 12 25 25 24 26 26 25 29 29 9 28 28 27 31 31 26 42 42 14 15 15 32 43 43 33 44 44 32 45 45 46 47 48 47 48 48 93.6526 100.5184 88.3191 109.2679 106.9382 95.015 126.7041 133.9601 122.055 118.4305 118.3812 111.4891 110.7406 117.9536 114.5711 114.2484 110.8759 117.3599 109.6177 88.1426 113.269 115.997 119.8533 115.6573 107.9537 84.919 113.1558 114.079 134.2473 134.2687 91.332 118.7692 115.7175 125.4171 125.1536 121.5151 113.3166 116.648 108.2875 105.1817 110.3002 109.4259 106.4312 112.8267 104.1898 105.1776 111.8463 111.4473 110.9505 128.6622 115.007 116.319 124.1835 121.4437 114.3471 122.5297 119.5205 117.8491 120.052 116.1053 123.841 123.7385 113.7167 122.5441 116.0838 109.5558 134.3601 110.0849 120.3994 129.4815 114.7494 120.7106 124.4347 106.59 126.406 127.0038 105.9831 127.42 126.5968 110.9328 115.9493 133.1179 105.3755 110.9832 110.9826 109.877 109.8647 109.6798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 21 21 21 16 16 16 27 27 27 22 22 30 30 29 29 34 13 13 13 33 33 28 28 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 24 39 39 39 17 17 39 39 8 8 30 30 26 26 49 49 50 50 1 1 1 11 11 11 35 35 35 12 12 16 16 36 36 11 11 23 23 11 11 20 20 19 19 19 22 22 22 19 19 19 21 21 21 7 7 12 12 13 13 24 24 14 14 25 25 2 2 9 9 10 10 27 27 28 28 43 43 31 31 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 16 16 16 21 21 21 22 22 22 27 27 29 29 30 30 13 34 34 34 28 28 33 33 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 24 24 24 24 25 25 26 26 30 30 30 30 30 30 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 26 26 26 26 29 29 29 29 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 11 17 35 20 37 38 20 40 41 9 28 26 42 14 15 25 46 47 48 27 31 32 45 1 17 35 1 17 35 4 17 4 17 20 23 20 23 16 18 36 16 18 36 7 25 7 25 24 26 25 29 3 15 3 14 3 14 12 18 36 12 18 36 12 18 36 4 11 4 11 4 11 21 22 21 22 5 6 5 6 1 37 38 1 37 38 2 40 41 2 40 41 13 26 13 26 14 29 14 29 3 42 3 42 10 31 10 31 32 43 32 43 33 44 33 44 10 45 10 54.4035 153.5113 -71.385 -45.3107 79.7649 -166.7596 -104.6435 133.8315 17.0406 3.62 -176.6954 -0.2377 177.83 0.1623 176.5935 -179.5772 179.8604 60.9702 -61.2644 -179.8963 -0.061 0.0286 -179.9915 112.6014 -6.0682 -123.6775 -46.5567 -165.2264 77.1643 -169.7352 6.094 -13.0808 162.7485 11.803 -164.8261 -138.6998 44.6711 141.4027 -119.2505 9.9059 -50.9691 48.3777 177.5341 -8.2671 169.9076 -175.9011 2.2736 -4.3008 179.4288 -179.6953 -0.1624 -0.0359 -176.3155 27.3053 -156.6247 166.2321 -17.698 9.5418 -107.213 138.7411 122.1643 5.4095 -108.6364 -122.7523 120.4929 6.447 49.3312 -126.4965 170.1084 -5.7193 -76.7704 107.4019 2.4151 -176.0964 178.6881 0.1766 32.8253 -148.3149 -143.5487 35.3111 21.7112 -102.3414 140.8983 -159.6706 76.2767 -40.4835 -91.847 25.2366 150.0833 89.4783 -153.4382 -28.5914 -75.5033 100.8263 106.2666 -77.4038 4.2117 -175.2834 -172.2322 8.2728 0.2825 -177.558 179.7958 1.9552 -177.6255 2.5917 2.0634 -177.7195 0.0687 -179.7518 179.8618 0.0413 -0.0497 -179.9472 179.7694 -0.1282 0.0132 -179.962 179.9119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 50 50 50 1.00e+00 60 F 0.000000 4.950562 0.000000 7.437056 9.620183 0.000000 4.462345 6.145434 5.044869 0.000000 5.368098 5.148015 8.128216 3.180278 0.000000 5.412096 3.230581 8.574500 4.209812 2.264548 0.000000 5.127101 9.339360 5.344747 4.438619 6.917343 8.228346 0.000000 5.276062 9.945414 6.162419 6.510981 9.011322 9.789235 3.032790 0.000000 5.034210 2.684893 11.187779 7.888222 7.033403 5.558414 10.093263 10.100331 0.000000 6.984119 4.014835 12.037959 9.596288 9.087567 7.243790 11.914648 11.550388 2.732073 0.000000 2.723692 4.829376 6.928670 2.393014 2.773499 3.562618 4.908725 6.467987 6.030701 8.151621 0.000000 3.149231 7.184276 4.945460 3.175754 5.670035 6.479405 2.288823 3.407274 7.982824 9.677560 3.253722 0.000000 5.637906 9.919035 4.916355 6.172048 8.978711 9.663733 3.139604 1.394236 10.358071 11.611710 6.576788 3.346429 0.000000 7.039589 10.283967 2.609068 6.135175 9.276198 9.771942 4.581500 4.187220 11.276887 12.159999 7.374595 4.500558 2.799173 0.000000 9.028208 11.563024 2.740113 7.583204 10.708261 11.014224 6.763355 6.494076 12.799535 13.332589 9.162630 6.632025 5.100748 2.360699 0.000000 1.834188 5.559229 7.114508 3.306022 4.142609 4.911218 4.191921 5.368115 6.163559 8.344787 1.463341 2.592601 5.718283 7.030347 9.056403 0.000000 2.902257 6.620857 5.856531 2.550572 4.467604 5.548336 2.826105 4.562329 7.518132 9.499047 2.103327 1.436040 4.704967 5.817102 7.849365 1.559008 0.000000 3.414978 5.788716 5.701358 1.212347 3.165185 4.219584 4.013525 5.915364 7.191990 9.098493 1.383946 2.530039 5.814016 6.311195 8.035456 2.100176 1.552036 0.000000 3.210025 3.602603 7.791750 3.217820 2.365259 2.387487 6.305346 7.688730 5.052944 7.192695 1.408264 4.519603 7.772104 8.422311 10.060370 2.566699 3.491093 2.569881 0.000000 2.864676 2.805616 8.602507 4.411589 3.563400 2.966587 7.017173 7.938557 3.753670 6.044309 2.377145 5.082792 8.132916 8.986113 10.672139 2.944446 4.218698 3.646897 1.353725 0.000000 1.843182 3.577671 8.746881 5.070100 4.858651 4.460599 6.701061 7.107460 3.510006 5.840386 2.905368 4.752038 7.467038 8.684717 10.532497 2.681848 4.120498 4.096434 2.549173 1.516916 0.000000 4.186438 1.855729 9.760908 5.601892 4.143123 2.857863 8.515243 9.373039 2.937489 5.216115 3.776978 6.554109 9.547540 10.283892 11.839649 4.438150 5.708094 5.002086 2.494660 1.504048 2.523747 0.000000 4.729774 3.904034 8.094565 3.341282 1.252937 1.259562 7.159491 8.889191 5.881353 7.849237 2.501899 5.559137 8.843784 9.148825 10.567798 3.897416 4.486632 3.193171 1.545228 2.577755 3.999703 3.035512 0.000000 4.377948 8.541729 4.676236 4.022229 6.706783 7.711683 1.225465 2.620722 9.300786 10.951780 4.477074 1.363552 2.468104 3.835001 6.081301 3.771613 2.449481 3.590474 5.804135 6.420673 6.048680 7.901814 6.749894 0.000000 5.169558 9.191657 3.987839 4.965238 7.880310 8.637693 2.401117 2.219049 9.919489 11.258986 5.642909 2.426527 1.289575 2.472504 4.814568 4.984961 3.782730 4.727236 6.862004 7.382603 6.926430 8.809436 7.807390 1.522267 0.000000 5.940714 9.330276 2.559612 4.872158 7.996134 8.632773 3.374548 3.603948 10.367865 11.495952 6.071791 3.192586 2.382829 1.387253 3.528533 5.736890 4.459474 4.982198 7.185240 7.817069 7.570899 9.166633 7.922504 2.560120 1.466634 0.000000 5.266067 1.804658 10.674162 7.530115 6.728628 4.978644 10.147988 10.278223 1.224005 2.406196 5.955830 7.953832 10.373904 10.988374 12.337576 6.317908 7.532741 7.001306 4.880802 3.738860 3.843349 2.814824 5.506316 9.294225 9.843113 10.120457 0.000000 6.343761 2.741562 11.108455 8.468621 7.870562 5.943062 11.137904 11.071858 2.358065 1.373615 7.142094 8.883446 11.057782 11.456017 12.600450 7.521791 8.622168 8.057402 6.102213 5.060860 5.134647 4.178146 6.622486 10.194097 10.570861 10.725423 1.461889 0.000000 5.982846 8.800753 1.740758 3.928504 7.106296 7.762798 3.681246 4.721630 10.162777 11.316845 5.556074 3.255419 3.649507 2.341042 3.789615 5.551485 4.223522 4.330359 6.591006 7.387867 7.409833 8.678659 7.098691 2.954270 2.504607 1.371654 9.800164 10.414376 0.000000 7.785552 10.499227 1.779344 6.299955 9.449215 9.851705 5.486540 5.464499 11.735642 12.471302 7.841334 5.290791 4.085839 1.303510 1.364590 7.721625 6.489696 6.703614 8.788853 9.432199 9.302613 10.649736 9.333014 4.767552 3.586963 2.214583 11.319023 11.696867 2.452467 0.000000 7.163604 3.219692 11.007071 8.708206 8.213354 6.127726 11.667543 11.672415 3.681271 2.245042 7.717535 9.389414 11.502196 11.572620 12.477833 8.254678 9.196871 8.480108 6.665938 5.822262 6.094871 4.959301 6.969725 10.677631 10.954292 10.927114 2.614649 1.374554 10.518755 11.664511 0.000000 8.209724 4.604862 11.927662 9.993772 9.628036 7.549269 12.756400 12.505974 4.545806 2.241642 9.015832 10.468437 12.325734 12.372394 13.175691 9.450110 10.386073 9.755699 8.018414 7.120247 7.226055 6.278609 8.382353 11.718979 11.877297 11.839320 3.695714 2.242882 11.516231 12.457328 1.422790 0.000000 8.062485 4.916737 12.485395 10.426863 10.039289 8.076225 12.845606 12.394900 4.061185 1.353931 9.189673 10.578592 12.348973 12.677526 13.649840 9.442689 10.497511 10.036286 8.234109 7.173848 7.039808 6.345485 8.787822 11.825145 12.008043 12.124571 3.551736 2.191713 11.928473 12.893703 2.228168 1.367173 0.000000 6.240600 10.940998 7.211534 7.913692 10.357950 11.049104 4.378568 1.430630 10.835154 12.151427 7.746282 4.781748 2.303692 4.937167 7.070873 6.564101 5.914075 7.288283 8.910870 9.026453 8.044635 10.413439 10.180879 4.049988 3.460380 4.686457 11.088327 11.813133 5.929220 6.238951 12.451567 13.172545 12.962161 0.000000 2.429439 6.057209 8.063626 4.115227 4.412705 5.381345 4.536395 5.752886 6.390847 8.770801 2.144037 3.378510 6.310748 7.874857 9.977573 1.092154 2.261848 2.916283 3.044087 3.288355 2.933982 4.674864 4.306872 4.360210 5.677312 6.568502 6.712455 8.012718 6.449070 8.633599 8.858969 10.052568 9.948058 6.870651 0.000000 3.759030 7.533523 6.267623 3.071561 4.787060 6.212806 2.367840 4.615013 8.377336 10.475693 2.801494 2.053769 4.890480 6.161276 8.238328 2.226662 1.090870 2.231669 4.199292 4.992618 4.907960 6.463607 5.053689 2.505909 4.008973 4.790288 8.460472 9.607496 4.600876 6.878257 10.217492 11.424251 11.511717 5.962710 2.469307 0.000000 2.422447 4.270051 9.618954 5.773091 5.254488 5.074370 7.029444 7.430395 3.729536 6.273810 3.443618 5.306805 7.966148 9.434134 11.386486 3.011038 4.556890 4.709714 3.151930 2.158179 1.096581 2.916331 4.533742 6.519393 7.501271 8.286989 4.338325 5.702536 8.192994 10.132539 6.789314 7.875412 7.552566 8.299170 2.851630 5.161644 0.000000 2.376959 3.197579 9.101637 5.811746 5.669907 4.880992 7.462341 7.530918 2.659945 4.828573 3.837052 5.400001 7.841887 8.980575 10.732715 3.643352 4.980324 4.932877 3.337352 2.145082 1.093888 2.633496 4.670183 6.694047 7.390743 7.977696 3.033887 4.233027 7.870187 9.572624 5.266076 6.300587 6.027693 8.357775 3.972677 5.843391 1.754336 0.000000 2.920688 6.691926 4.657729 3.321637 5.853674 6.310154 3.168217 3.637525 7.509091 8.988144 3.409322 1.011980 3.374255 4.229184 6.253137 2.891660 2.114254 2.793310 4.473528 4.902636 4.534861 6.301635 5.546880 2.048218 2.521916 3.046478 7.398487 8.212066 3.116062 4.953791 8.653302 9.678467 9.816776 4.908050 3.834097 2.965668 5.244534 5.009058 0.000000 5.011171 2.368785 10.116944 5.688638 3.651848 2.318940 8.925944 10.072669 3.799501 5.954207 4.038681 7.083183 10.219055 10.847850 12.347187 4.925193 6.101112 5.215247 2.661904 2.158043 3.429504 1.085989 2.645412 8.403466 9.392691 9.688608 3.585183 4.849122 9.079981 11.145834 5.478611 6.836372 7.016861 11.181448 5.092086 6.762792 3.706921 3.691580 6.914634 0.000000 4.427477 2.387429 10.616254 6.516266 5.049790 3.908011 9.048923 9.697251 2.304843 4.865670 4.492512 7.120421 9.995422 10.946616 12.587845 4.882897 6.294104 5.795873 3.349602 2.158319 2.599440 1.092800 4.029593 8.453182 9.364231 9.841291 2.605655 4.051495 9.466200 11.397056 5.062010 6.258571 6.103690 10.640713 4.950525 7.007298 2.657980 2.522468 6.883406 1.795068 0.000000 5.482405 8.151972 2.470337 2.886226 6.065662 6.855485 3.407990 5.009562 9.625110 10.952268 4.661428 2.799904 4.168930 3.383705 4.828569 4.812020 3.461448 3.367665 5.707777 6.614393 6.776884 7.909710 6.132226 2.772283 2.901353 2.221461 9.266295 9.978631 1.080829 3.513340 10.120022 11.208538 11.632132 6.337660 5.699142 3.837304 7.539263 7.332627 2.805809 8.232249 8.733665 0.000000 7.213264 3.002949 10.486449 8.180119 7.660016 5.505210 11.437642 11.665484 4.236161 3.287920 7.417431 9.180495 11.406138 11.279269 12.083955 8.119817 8.953270 8.085426 6.339473 5.684697 6.189304 4.848742 6.445087 10.463482 10.756655 10.618952 3.042909 2.195257 10.089498 11.274773 1.080323 2.245363 3.277107 12.536189 8.783584 9.969280 6.966637 5.498579 8.455664 5.225117 5.168241 9.654250 0.000000 9.101509 5.459486 12.266291 10.631320 10.348480 8.222613 13.482712 13.216468 5.618111 3.281299 9.831982 11.195727 12.949329 12.803368 13.429410 10.319467 11.171241 10.486887 8.847014 8.032359 8.196089 7.206685 9.118024 12.416824 12.493386 12.351847 4.725686 3.292181 11.997556 12.797948 2.248922 1.079861 2.189888 13.874902 10.972900 12.224665 8.890539 7.290554 10.368833 7.705148 7.257585 11.735568 2.729188 0.000000 8.776187 5.931032 13.296705 11.381212 11.045503 9.118978 13.595527 12.956208 4.761894 2.068049 10.089570 11.347723 12.948829 13.351816 14.319662 10.244715 11.319708 10.947924 9.176178 8.066989 7.803398 7.264221 9.796592 12.564202 12.694784 12.852401 4.449858 3.189946 12.736719 13.603832 3.298464 2.247472 1.079286 13.426002 10.716055 12.327477 8.246169 6.753900 10.576281 7.965599 6.927302 12.488292 4.330470 2.749797 0.000000 6.232495 11.073846 8.121193 8.284286 10.487910 11.236272 4.667723 2.016096 10.769533 12.221701 7.845027 5.123922 3.218713 5.952759 8.134203 6.547807 6.068039 7.533286 8.995839 9.034757 7.962852 10.407887 10.325111 4.492724 4.228235 5.567543 11.138326 11.937456 6.731034 7.255004 12.680527 13.408219 13.105777 1.090991 6.687763 6.030110 8.074193 8.304476 5.351925 11.180854 10.541765 7.013489 12.822546 14.168424 13.540707 0.000000 6.232112 10.740216 7.274822 8.201994 10.654294 11.127514 5.115642 2.089499 10.539909 11.642826 7.986695 5.097059 2.584880 4.930837 6.933222 6.836733 6.307053 7.590719 9.047929 9.052579 8.009236 10.371099 10.355076 4.560165 3.780673 4.846786 10.769171 11.381758 6.116169 6.194354 11.988216 12.614637 12.381162 1.094484 7.232657 6.527641 8.329247 8.181358 5.006268 11.204660 10.572201 6.600228 12.121126 13.281765 12.792291 1.788891 0.000000 7.236199 11.902774 7.305658 8.502626 11.080638 11.866682 4.700910 2.089440 11.891727 13.178915 8.555890 5.467584 2.587180 4.912146 6.895373 7.428575 6.626529 7.975304 9.772497 9.975005 9.055970 11.385793 10.976805 4.529403 3.786482 4.857803 12.110970 12.818816 6.155269 6.190373 13.410983 14.130606 13.959337 1.094417 7.736802 6.578521 9.323951 9.397748 5.645605 12.121222 11.654279 6.666336 13.458954 14.801285 14.426929 1.788702 1.789527 0.000000 9.486948 11.609948 2.873280 7.823123 10.873103 11.051250 7.512933 7.380493 12.980398 13.373034 9.505479 7.216725 5.987499 3.216384 1.010208 9.532516 8.365800 8.382183 10.303358 10.928371 10.887026 12.015140 10.703915 6.794211 5.608240 4.245076 12.430955 12.609672 4.249625 2.043284 12.377398 13.047143 13.608724 7.996174 10.498661 8.814456 11.794492 11.045564 6.772106 12.487745 12.804687 5.209726 11.928751 13.227058 14.292333 9.054603 7.812909 7.868031 0.000000 9.257524 11.976618 3.630434 8.259368 11.385562 11.644225 7.087962 6.380486 13.033488 13.489421 9.662339 6.975040 5.013357 2.545664 1.011908 9.429486 8.278681 8.600836 10.573295 11.090820 10.823013 12.267009 11.191147 6.380440 4.983989 3.887196 12.621674 12.847447 4.432702 2.008590 12.761210 13.383579 13.787534 6.759688 10.328625 8.675921 11.652617 10.967757 6.565396 12.842962 12.954864 5.503917 12.441270 13.637318 14.395802 7.845640 6.526767 6.527005 1.698273 0.000000 0.1345414 0.0454525 0.0431883 1 -2728.63644649 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.30D-14 1.00D-09 XBig12= 4.58D+02 1.15D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.30D-14 1.00D-09 XBig12= 1.12D+02 1.88D+00. 150 vectors produced by pass 2 Test12= 6.30D-14 1.00D-09 XBig12= 1.22D+00 1.22D-01. 150 vectors produced by pass 3 Test12= 6.30D-14 1.00D-09 XBig12= 7.82D-03 1.01D-02. 150 vectors produced by pass 4 Test12= 6.30D-14 1.00D-09 XBig12= 1.92D-05 4.40D-04. 142 vectors produced by pass 5 Test12= 6.30D-14 1.00D-09 XBig12= 2.64D-08 1.38D-05. 53 vectors produced by pass 6 Test12= 6.30D-14 1.00D-09 XBig12= 2.91D-11 3.36D-07. 3 vectors produced by pass 7 Test12= 6.30D-14 1.00D-09 XBig12= 3.24D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.56D-15 Solved reduced A of dimension 948 with 153 vectors. Isotropic polarizability for W= 0.000000 423.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.43875 2.44289 2.44484 2.45725 2.47457 2.47801 2.48349 2.48700 2.50983 2.51997 2.52548 2.52910 2.54752 2.55002 2.55586 2.56093 2.56547 2.57087 2.57821 2.57931 2.58229 2.60070 2.60343 2.61077 2.61545 2.62500 2.64982 2.65233 2.65925 2.66414 2.66609 2.68862 2.69453 2.71769 2.72378 2.73738 2.74016 2.74081 2.75597 2.75911 2.77159 2.79235 2.80421 2.81829 2.83011 2.84368 2.84488 2.86071 2.87649 2.88584 2.88751 2.90357 2.91381 2.93037 2.93324 2.94620 2.95429 2.97812 2.98620 3.00698 3.02408 3.02951 3.03989 3.07564 3.09575 3.09942 3.12765 3.13892 3.18393 3.18845 3.22438 3.25100 3.26514 3.27477 3.29655 3.31131 3.31251 3.36187 3.40601 3.42658 3.44614 3.44999 3.45911 3.46848 3.48525 3.50527 3.51739 3.75100 3.83890 3.87056 3.89256 3.93296 3.94435 3.96087 4.00428 4.03564 4.05126 4.06066 4.11892 4.12571 4.14477 4.17061 4.17570 4.22379 4.25505 4.25679 4.29349 4.30499 4.37001 4.38468 4.39759 4.41839 4.45128 4.48196 4.50485 4.50586 4.60104 4.66326 4.68464 4.71099 4.78291 4.95206 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 46 47 48 49 50 S S S O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.068747 0.098307 0.232944 -0.513952 -0.634562 -0.629291 -0.528552 -0.398076 -0.495018 -0.438073 -0.485589 -0.491619 -0.228060 -0.520693 -0.626328 -0.067634 -0.066558 0.599569 0.212617 0.051073 -0.399146 -0.371763 0.481586 0.548383 0.181204 0.315320 0.199666 0.275789 -0.363498 0.292184 -0.122827 -0.151880 0.152787 -0.062633 0.170398 0.176552 0.166895 0.164613 0.304398 0.163087 0.157926 0.159383 0.146180 0.132819 0.151552 0.132932 0.122574 0.123179 0.308862 0.304223 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S S O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C 0.068747 0.098307 0.232944 -0.513952 -0.634562 -0.629291 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8290 12.0368 17.1557 22.7103 28.6965 32.0179 40.8578 50.9133 54.6719 66.8505 71.5959 76.4590 84.2983 90.8907 101.1828 113.6139 115.8881 127.1549 140.0547 160.9554 166.5911 174.9615 183.5331 193.4657 216.8124 246.1073 254.0826 268.9468 280.9458 297.2151 313.8337 315.9501 325.1548 332.3799 349.9275 359.8154 370.0691 378.7443 407.0883 419.5209 440.9877 475.0805 477.3502 489.0908 524.0897 549.9245 573.6934 577.4016 580.6063 589.4904 598.6297 599.3739 603.3801 616.6525 633.6970 659.3022 681.0281 688.1263 702.8480 710.6129 733.4901 745.0992 753.0739 768.5910 779.3334 793.6229 798.0723 811.4519 819.5166 852.7078 861.5285 868.0557 879.2265 895.7858 898.1731 901.2452 908.8594 940.2849 966.4428 971.0317 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