Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 10-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 90 91 424 (5D, 7F) def2SVP 120 120 C1[X(C18H20BINS)] C1[X(C18H20BINS)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 399.97976999999986 0 2 AuxInfo=1/0/N:21,25,39,35,37,33,34,29,6,5,32,4,1,7,20;10,9,11,8,12,13,19/E:(4,5)(6,7);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nBHHC3C3C3NC3C3C3C3C3C3HHHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s10;s11;s8s12;s8;s9;s10;s11;s12;s13;s4s5;s6;s21;s21;s21;s5;s25;s25;s25;s7;s29;s29;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-1.7138,2.9197,-.0664;-1.4358,3.3964,-1.1457;-1.3733,3.4384,.9754;-2.4869,1.6304,-.0175;-3.5799,-.2241,.7315;-3.62,-.2515,-.6252;-2.9598,.8741,-1.0677;1.5471,1.2818,-.0018;2.6483,2.1379,.0065;3.9439,1.624,.0158;4.1418,.2438,.0168;3.051,-.6253,.0086;1.7601,-.096,-.0007;.5339,1.6947,-.0096;2.4807,3.2171,.0053;4.8018,2.2996,.0222;5.154,-.1667,.024;3.2092,-1.7052,.0093;.0994,-1.3976,-.0124;-2.8964,.9177,1.0886;-4.2481,-1.2807,-1.5832;-4.9823,-.7979,-2.1938;-3.4858,-1.6998,-2.2061;-4.7128,-2.0594,-1.0152;-4.1484,-1.2137,1.7655;-5.2093,-1.2844,1.6457;-3.7077,-2.1773,1.6168;-3.9232,-.8669,2.7524;-2.7182,1.24,-2.4708;-2.8479,2.2952,-2.5917;-1.7192,.9699,-2.7429;-3.7163,.4932,-3.3752;-5.0334,.9402,-3.4786;-3.3029,-.631,-4.091;-5.9373,.264,-4.2986;-5.3594,1.8263,-2.9149;-4.2067,-1.3072,-4.9104;-2.2643,-.9833,-4.0092;-5.5239,-.8594,-5.0145;-6.9756,.6168,-4.3803;-3.8812,-2.1933,-5.4746;-6.2363,-1.3925,-5.6606; /usr/local/CompChem/Gaussian/g16/g16 Output=37_PhI_a.log chk=37_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 11 1 1 12 12 12 14 12 12 12 12 12 12 1 1 1 1 1 127 32 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 1 1 1 1 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 21 21 21 25 25 25 29 29 29 32 32 33 33 34 34 35 35 37 37 39 2 3 4 14 7 20 6 20 25 7 21 29 9 13 14 10 15 11 16 12 17 13 18 19 22 23 24 26 27 28 30 31 32 33 34 35 36 37 38 39 40 39 41 42 1.2123 1.2125 1.5042 2.5605 1.3779 1.378 1.3575 1.3778 1.54 1.3779 1.54 1.47 1.3949 1.3942 1.0941 1.3939 1.0921 1.3943 1.092 1.3947 1.0923 1.3953 1.0914 2.11 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.54 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 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 2 2 2 3 3 4 1 1 7 6 6 20 5 5 7 4 4 6 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 4 6 6 6 22 22 23 5 5 5 26 26 27 7 7 7 30 30 31 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 3 4 14 4 14 14 7 20 20 20 25 25 7 21 21 6 29 29 13 14 14 10 15 15 11 16 16 12 17 17 13 18 18 12 19 19 5 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 122.1647 118.9404 90.3738 118.8869 86.5058 92.3137 128.467 128.4705 103.0624 106.8829 130.325 122.7921 106.8783 130.3301 122.7916 111.5894 122.314 126.0572 119.072 119.9669 120.9611 120.504 119.0331 120.4628 119.7955 120.1417 120.0628 120.3848 120.2342 119.381 119.1603 120.2107 120.6289 121.0833 119.3005 119.6162 111.5856 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 120.0128 119.993 119.9942 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 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 A74 A75 1 1 14 14 8 8 19 19 -1 -2 186.4118 estimate D2E/DX2|estimate D2E/DX2 179.0582 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 2 2 3 3 14 14 2 2 3 3 4 4 1 1 20 20 1 7 20 20 25 25 6 25 6 6 6 20 20 20 5 5 21 21 5 5 5 7 7 7 4 4 4 6 6 6 13 13 14 14 9 9 14 14 8 8 15 15 9 9 16 16 10 10 17 17 11 11 18 18 7 7 30 30 31 31 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 29 29 29 29 29 29 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 20 20 6 6 6 6 20 20 25 25 25 25 25 25 7 7 7 7 21 21 21 21 21 21 29 29 29 29 29 29 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 7 20 7 20 7 20 9 13 9 13 9 13 6 29 6 29 5 5 7 21 7 21 4 4 26 27 28 26 27 28 4 29 4 29 22 23 24 22 23 24 30 31 32 30 31 32 10 15 10 15 12 19 12 19 11 16 11 16 12 17 12 17 13 18 13 18 8 19 8 19 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 -0.5239 179.5485 -179.5165 0.556 -92.2317 87.8407 62.8684 -116.3578 -59.4628 121.311 -178.1633 2.6105 179.7111 1.8677 -0.3471 -178.1905 -179.7011 0.3571 0.0154 -179.9621 -179.977 0.0454 -0.242 179.7511 -60.109 59.8911 179.891 119.8996 -120.1004 -0.1004 0.2158 177.9613 -179.8045 -2.0591 120.5915 -119.4085 0.5915 -59.383 60.6171 -179.383 -42.0406 77.9594 -162.0406 140.4401 -99.5599 20.4401 -0.0047 179.9825 -179.9685 0.0187 0.0023 179.9778 179.9657 -0.0587 0.0048 179.9965 -179.9822 0.0095 -0.0025 179.9935 -179.9942 0.0018 0.0001 179.9961 -179.9959 0.0001 0.0 -179.9755 -179.996 0.0285 77.8804 -102.1009 -42.1196 137.8991 -162.1196 17.8991 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 0.0131 -179.9995 -179.9563 0.031 0.0149 179.9892 -179.9798 -0.0056 -0.0376 179.9881 179.975 0.0007 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 0.10000e-02 0.10000e-05 F 447 A 424 A 744 447 2125.5499257223 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 57 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00132 0.00224 0.00257 0.00365 0.00803 0.01261 0.01331 0.01435 0.01535 0.01726 0.01829 0.02026 0.02136 0.02146 0.02154 0.02154 0.02156 0.02157 0.02161 0.02164 0.02165 0.02172 0.02181 0.02184 0.02208 0.02241 0.02331 0.02462 0.02610 0.02693 0.03117 0.03393 0.04220 0.05657 0.06421 0.06865 0.06916 0.06939 0.06972 0.08353 0.08897 0.09634 0.10528 0.13233 0.13792 0.14090 0.14733 0.15674 0.15880 0.15964 0.15993 0.15999 0.16001 0.16002 0.16010 0.16021 0.16038 0.16074 0.16096 0.16193 0.16284 0.21648 0.21979 0.21992 0.22033 0.22292 0.22882 0.23324 0.23621 0.23825 0.23866 0.24228 0.25021 0.25451 0.26077 0.26477 0.28209 0.28898 0.30180 0.30579 0.32717 0.33398 0.33712 0.33723 0.33726 0.33748 0.33772 0.34150 0.34555 0.34583 0.34616 0.34655 0.36664 0.37148 0.37232 0.37266 0.37319 0.37396 0.37659 0.37768 0.40109 0.41498 0.42051 0.42237 0.42420 0.42698 0.45000 0.46301 0.46463 0.46494 0.46530 0.46660 0.46797 0.47333 0.52178 0.57505 0.66266 1.09693 1.37657 -1.28178880e-09 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 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 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 2.28858 2.28659 2.83422 7.79486 2.61214 3.29777 2.57112 3.30584 2.82243 2.62294 2.82362 2.74130 2.63589 2.63449 2.06239 2.63317 2.06310 2.63524 2.06324 2.63646 2.06414 2.63906 2.06266 3.98307 2.07928 2.08155 2.07018 2.07415 2.08139 2.08143 2.07480 2.07769 2.86067 2.64209 2.64147 2.63341 2.06501 2.63419 2.06707 2.63537 2.06391 2.63424 2.06409 2.06376 2.09718 2.11846 2.06405 2.06755 1.76150 0.83768 2.26034 2.13970 1.88314 1.92344 2.26362 2.09612 1.97523 2.22153 2.08640 2.02425 2.12595 2.13295 2.08140 2.09244 2.10917 2.10204 2.07997 2.10103 2.09124 2.09453 2.09740 2.10085 2.09877 2.08355 2.08090 2.09790 2.10433 2.10988 2.08801 2.08522 1.61838 1.93921 1.93434 1.93240 1.88408 1.89373 1.87809 1.93945 1.93960 1.94101 1.87629 1.88506 1.87971 1.86568 1.90153 1.98706 1.85664 1.91948 1.92799 2.11329 2.09245 2.07727 2.10077 2.08715 2.09526 2.10589 2.08706 2.09022 2.09984 2.08795 2.09539 2.09476 2.09138 2.09702 2.08781 2.09787 2.09749 3.67166 1.24684 0.01821 -3.11953 -3.12246 0.02300 -1.75100 1.39445 0.54649 -1.22851 -1.75481 2.75337 2.63298 0.85799 -3.11167 0.02106 0.02651 -3.12395 3.11812 -0.02034 0.00282 3.13717 3.13995 -0.00889 0.01038 -3.12724 0.00543 2.09403 -2.09520 -3.14100 -1.05241 1.04155 -0.01984 3.13066 3.12838 -0.00431 2.15167 -2.03675 0.04602 -0.99758 1.09718 -3.10322 0.34153 2.34122 -1.78162 -2.80948 -0.80979 1.35056 0.00504 3.12822 -3.11698 0.00620 -0.01083 3.11770 3.11100 -0.04366 0.00373 3.13915 -3.11922 0.01619 -0.00690 3.14096 3.14088 0.00556 0.00123 -3.12977 3.13661 0.00561 0.00771 -3.12084 3.13867 0.01012 0.59731 -2.56487 -1.49573 1.62528 2.74326 -0.41892 3.11811 -0.02387 -0.00308 3.13813 -3.11461 0.03153 0.00683 -3.13022 -0.00161 -3.14156 3.14036 0.00041 -0.00587 -3.14003 3.13116 -0.00299 0.00262 3.14047 -3.14062 -0.00277 0.00110 -3.13675 3.13523 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 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-0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00017 -0.00018 -0.00018 -0.00018 -0.00017 -0.00018 -0.00000 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 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 2.28858 2.28659 2.83422 7.79571 2.61213 3.29778 2.57111 3.30582 2.82244 2.62295 2.82362 2.74129 2.63589 2.63449 2.06239 2.63317 2.06310 2.63524 2.06324 2.63646 2.06414 2.63906 2.06266 3.98308 2.07928 2.08155 2.07018 2.07415 2.08139 2.08143 2.07480 2.07769 2.86068 2.64208 2.64148 2.63342 2.06501 2.63418 2.06707 2.63537 2.06391 2.63425 2.06409 2.06376 2.09716 2.11848 2.06414 2.06755 1.76147 0.83763 2.26033 2.13971 1.88314 1.92345 2.26362 2.09611 1.97522 2.22154 2.08640 2.02425 2.12594 2.13296 2.08140 2.09244 2.10918 2.10204 2.07997 2.10102 2.09124 2.09453 2.09740 2.10085 2.09877 2.08355 2.08090 2.09791 2.10433 2.10989 2.08801 2.08522 1.61838 1.93919 1.93435 1.93240 1.88408 1.89373 1.87809 1.93945 1.93958 1.94101 1.87629 1.88506 1.87971 1.86568 1.90152 1.98707 1.85664 1.91948 1.92799 2.11330 2.09243 2.07727 2.10077 2.08715 2.09526 2.10589 2.08706 2.09022 2.09984 2.08795 2.09540 2.09476 2.09138 2.09702 2.08781 2.09788 2.09749 3.67147 1.24655 0.01817 -3.11954 -3.12250 0.02298 -1.75112 1.39435 0.54669 -1.22825 -1.75463 2.75362 2.63314 0.85821 -3.11164 0.02106 0.02651 -3.12397 3.11810 -0.02034 0.00283 3.13723 3.13999 -0.00880 0.01038 -3.12727 0.00538 2.09397 -2.09526 -3.14102 -1.05243 1.04152 -0.01985 3.13067 3.12833 -0.00434 2.15160 -2.03682 0.04597 -0.99760 1.09717 -3.10323 0.34156 2.34124 -1.78159 -2.80947 -0.80979 1.35056 0.00503 3.12821 -3.11698 0.00620 -0.01080 3.11773 3.11101 -0.04364 0.00373 3.13914 -3.11923 0.01619 -0.00688 3.14097 3.14090 0.00556 0.00122 -3.12979 3.13661 0.00560 0.00770 -3.12085 3.13866 0.01011 0.59713 -2.56505 -1.49591 1.62509 2.74309 -0.41909 3.11810 -0.02387 -0.00307 3.13814 -3.11461 0.03153 0.00682 -3.13023 -0.00161 -3.14156 3.14036 0.00041 -0.00587 -3.14003 3.13116 -0.00299 0.00262 3.14047 -3.14063 -0.00278 0.00110 -3.13675 3.13523 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001069 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.272043e-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 1 1 1 1 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 21 21 21 25 25 25 29 29 29 32 32 33 33 34 34 35 35 37 37 39 2 3 4 14 7 20 6 20 25 7 21 29 9 13 14 10 15 11 16 12 17 13 18 19 22 23 24 26 27 28 30 31 32 33 34 35 36 37 38 39 40 39 41 42 1.2111 1.21 1.4998 4.1249 1.3823 1.7451 1.3606 1.7494 1.4936 1.388 1.4942 1.4506 1.3949 1.3941 1.0914 1.3934 1.0917 1.3945 1.0918 1.3952 1.0923 1.3965 1.0915 2.1077 1.1003 1.1015 1.0955 1.0976 1.1014 1.1014 1.0979 1.0995 1.5138 1.3981 1.3978 1.3935 1.0928 1.394 1.0938 1.3946 1.0922 1.394 1.0923 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 7 6 6 20 5 5 7 4 4 6 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 4 6 6 6 22 22 23 5 5 5 26 26 27 7 7 7 30 30 31 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 3 4 14 4 14 14 7 20 20 20 25 25 7 21 21 6 29 29 13 14 14 10 15 15 11 16 16 12 17 17 13 18 18 12 19 19 5 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 120.1594 121.3787 118.2613 118.4619 100.9268 47.9955 129.508 122.5956 107.8961 110.205 129.6958 120.0987 113.1721 127.2845 119.5421 115.9809 121.8079 122.2092 119.2557 119.8882 120.8465 120.438 119.1735 120.3801 119.8191 120.0078 120.1721 120.3699 120.2507 119.3784 119.227 120.2009 120.5692 120.8871 119.6342 119.4746 92.7264 111.1084 110.8293 110.7185 107.9498 108.5029 107.6064 111.1221 111.1307 111.2117 107.5034 108.0058 107.6993 106.8955 108.9495 113.8499 106.3778 109.9781 110.4659 121.0825 119.8884 119.0188 120.3654 119.585 120.0497 120.6588 119.58 119.7608 120.312 119.6308 120.0571 120.021 119.8272 120.1505 119.6229 120.1993 120.1774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 1 14 8 19 -1 210.3704 -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 2 2 3 3 14 14 2 2 3 3 4 4 1 1 20 20 1 7 20 20 25 25 6 25 6 6 6 20 20 20 5 5 21 21 5 5 5 7 7 7 4 4 4 6 6 6 13 13 14 14 9 9 14 14 8 8 15 15 9 9 16 16 10 10 17 17 11 11 18 18 7 7 30 30 31 31 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 29 29 29 29 29 29 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 20 20 6 6 6 6 20 20 25 25 25 25 25 25 7 7 7 7 21 21 21 21 21 21 29 29 29 29 29 29 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 7 20 7 20 7 20 9 13 9 13 9 13 6 29 6 29 5 5 7 21 7 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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 1 Grimme-D2 -0.0360640794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.97976999999986 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3.114609 3.745003 4.338767 4.378814 4.384679 3.290888 3.195225 4.239836 5.149998 6.074039 4.210915 3.937806 3.933104 3.844774 5.007841 5.788130 6.083257 6.300865 6.400035 1.097936 0.000000 3.979975 3.779259 5.151450 3.255024 3.968216 2.695517 2.085430 3.501345 3.301858 3.032386 2.962697 3.184542 3.443250 4.208608 3.917799 3.519014 3.416015 3.758607 4.939499 4.538184 2.665976 2.728276 2.271637 3.733720 5.214384 5.210040 5.753370 5.988858 1.099465 1.759273 0.000000 3.928368 3.586235 5.087615 3.430577 4.414373 3.231099 2.484310 5.294497 5.022320 4.903106 5.058823 5.332718 5.443834 5.741546 5.296021 5.106364 5.376148 5.831708 6.675509 4.808360 3.314955 2.722074 3.561360 4.325668 5.686040 5.737974 6.499137 6.125145 1.513803 2.152391 2.159703 0.000000 3.894022 3.702476 4.887795 3.494090 4.487676 3.590420 2.920879 6.115407 5.903187 6.008744 6.312523 6.517190 6.420869 6.353367 5.991791 6.190359 6.714003 7.055940 7.475377 4.681525 3.926174 3.269542 4.484956 4.781937 5.696542 5.862733 6.603472 5.886188 2.536089 3.021450 3.410734 1.398133 0.000000 5.215823 4.704913 6.393969 4.768440 5.547556 4.263361 3.707735 6.116578 5.801968 5.371121 5.261686 5.606764 6.023878 6.721671 6.214334 5.492385 5.305096 5.906210 7.254664 6.133018 3.896678 3.118079 3.922518 4.847068 6.706021 6.573962 7.530049 7.195048 2.520780 3.058478 2.642312 1.397807 2.409296 0.000000 5.151911 4.870203 6.062059 4.847971 5.654650 4.795119 4.286673 7.476101 7.256560 7.261862 7.480900 7.698899 7.695911 7.727930 7.352960 7.376616 7.763206 8.136986 8.661437 5.922378 4.896588 4.034163 5.491367 5.634650 6.715874 6.784021 7.699128 6.778948 3.815946 4.271840 4.563300 2.422100 1.393540 2.780731 0.000000 3.197232 3.274779 4.053186 2.808715 3.944150 3.330028 2.619690 5.864042 5.707860 6.056732 6.523095 6.668036 6.352290 5.927122 5.653851 6.282169 7.072299 7.310038 7.340888 3.851548 4.046980 3.620484 4.718723 4.833624 5.177198 5.527766 6.045754 5.264877 2.741249 3.116035 3.754325 2.158125 1.092757 3.400324 2.158971 0.000000 6.212626 5.670150 7.331670 5.835903 6.531431 5.321605 4.860043 7.479061 7.175653 6.744546 6.619491 6.947252 7.370380 8.035650 7.536238 6.801508 6.583671 7.165299 8.474941 7.128182 4.877622 3.917809 5.046590 5.694900 7.595076 7.411799 8.510996 7.946175 3.808333 4.299331 4.024136 2.425720 2.786958 1.393953 2.410363 3.879714 0.000000 5.635403 5.081011 6.842053 5.167299 5.875462 4.527899 4.021514 5.865107 5.520007 4.871850 4.563117 4.972183 5.612344 6.611791 6.069364 4.992799 4.446339 5.175008 6.929826 6.546784 3.990634 3.367946 3.712255 4.942409 7.008024 6.803661 7.738550 7.631849 2.716468 3.182800 2.404554 2.158680 3.401343 1.093847 3.874546 4.304316 2.157159 0.000000 6.188978 5.742791 7.192042 5.871724 6.579866 5.546404 5.096067 8.077207 7.813654 7.582814 7.617423 7.889902 8.115331 8.479706 8.036405 7.645416 7.712056 8.189845 9.115119 7.041194 5.312304 4.318609 5.735306 6.049094 7.601689 7.508059 8.588784 7.762798 4.317695 4.792809 4.812086 2.804173 2.418370 2.414676 1.394580 3.408160 1.393980 3.404459 0.000000 5.518779 5.341133 6.268081 5.289252 6.050594 5.391045 4.937284 8.204065 8.017650 8.142120 8.441220 8.624504 8.508762 8.341333 8.018343 8.253642 8.779428 9.093654 9.378921 6.183279 5.623065 4.801020 6.336048 6.259001 7.022014 7.161373 8.026762 6.915397 4.688678 5.093097 5.519029 3.408538 2.154011 3.872891 1.092173 2.480721 3.401954 4.966703 2.159502 0.000000 7.211174 6.603581 8.347556 6.842910 7.460838 6.208778 5.807794 8.206998 7.885404 7.303033 7.037581 7.394159 7.974588 8.843733 8.316328 7.317862 6.842508 7.488669 9.065906 8.144180 5.589996 4.621975 5.632952 6.351705 8.469897 8.194526 9.374828 8.859047 4.676594 5.134261 4.708528 3.412480 3.879205 2.156563 3.402758 4.971961 1.092269 2.480197 2.160036 4.307686 0.000000 7.173916 6.713715 8.126668 6.897150 7.537054 6.551504 6.158760 9.164324 8.903077 8.648231 8.655504 8.926076 9.176990 9.556116 9.114342 8.679196 8.697549 9.176372 10.115893 8.007830 6.259096 5.222456 6.709149 6.913426 8.481359 8.350806 9.501557 8.564447 5.409774 5.862747 5.883364 3.896268 3.408391 3.405654 2.160952 4.309907 2.160180 4.306932 1.092097 2.490947 2.491572 0.000000 C18H20BINS(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.97976999999986 AuxInfo=1/0/N:21,25,39,35,37,33,34,29,6,5,32,4,1,7,20;10,9,11,8,12,13,19/E:(4,5)(6,7);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nBHHC3C3C3NC3C3C3C3C3C3HHHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s10;s11;s8s12;s8;s9;s10;s11;s12;s13;s4s5;s6;s21;s21;s21;s5;s25;s25;s25;s7;s29;s29;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:1.9049,1.1417,3.012;2.5949,.1676,3.2161;1.7526,1.9715,3.8794;1.2214,1.3521,1.6936;-.0878,2.2361,-.2814;.5141,1.0404,-.5247;1.2203,.5525,.5661;-1.723,-.4857,1.6074;-.9327,-1.1786,2.5243;-.5561,-2.4972,2.2771;-.9679,-3.1275,1.1033;-1.7618,-2.448,.1789;-2.1378,-1.1291,.4422;-1.9936,.5541,1.7991;-.5981,-.6695,3.4303;.0647,-3.0322,2.9985;-.6763,-4.1608,.9021;-2.0918,-2.9477,-.7337;-3.3682,-.1076,-.9308;.2465,2.7592,1.3541;.4746,.2482,-1.7909;1.4897,.0528,-2.1679;-.0206,-.7225,-1.6304;-.0868,.7826,-2.5651;-.9267,3.0825,-1.1818;-1.0421,2.6162,-2.1687;-1.9354,3.2278,-.764;-.4774,4.0778,-1.3259;1.926,-.7142,.5265;2.0924,-1.0195,1.5679;1.269,-1.4752,.0815;3.2458,-.6568,-.2128;4.0448,.4899,-.1754;3.693,-1.7718,-.9274;5.2702,.5166,-.8385;3.7027,1.368,.3778;4.9206,-1.7477,-1.5874;3.0703,-2.6701,-.9717;5.7128,-.6015,-1.5449;5.8848,1.4187,-.8013;5.2561,-2.6262,-2.143;6.6729,-.5781,-2.0648; 0.3003108 0.1233052 0.1162398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 445 445 445 445 445 MxSgAt= 42 MxSgA2= 42. 1 0.7613 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 B H H C C C N C C C C C C H H H H H I S C H H H C H H H C H H C C C C H C H C H H H 11 1 1 13 13 13 14 13 13 13 13 13 13 1 1 1 1 1 127 33 13 1 1 1 13 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 0.05459 -0.00693 -0.00693 -0.03203 -0.01633 0.02928 0.05383 0.02254 -0.00077 0.00075 -0.00013 0.00099 -0.00108 -0.00101 0.00012 0.00003 0.00001 0.00004 0.00000 0.03094 -0.00803 0.00343 0.00332 0.00008 0.00101 -0.00079 -0.00078 -0.00011 -0.00719 0.00145 0.00237 0.00168 -0.00043 -0.00035 0.00099 0.00004 0.00052 0.00006 -0.00045 -0.00007 -0.00003 0.00003 78.30834 -30.95904 -30.99352 -36.01321 -18.35250 32.91977 17.39130 25.33572 -0.86905 0.84222 -0.14646 1.11653 -1.21363 -4.49229 0.54234 0.15326 0.03505 0.16879 0.00026 10.62781 -9.03139 15.31146 14.84353 0.34153 1.13296 -3.53163 -3.50232 -0.50421 -8.08625 6.46324 10.59656 1.88670 -0.47805 -0.39444 1.10770 0.18306 0.58694 0.27268 -0.50675 -0.29085 -0.13881 0.11572 27.94236 -11.04696 -11.05926 -12.85041 -6.54863 11.74659 6.20565 9.04041 -0.31010 0.30052 -0.05226 0.39840 -0.43305 -1.60296 0.19352 0.05469 0.01251 0.06023 0.00009 3.79227 -3.22262 5.46351 5.29654 0.12187 0.40427 -1.26017 -1.24971 -0.17992 -2.88538 2.30624 3.78112 0.67322 -0.17058 -0.14075 0.39526 0.06532 0.20943 0.09730 -0.18082 -0.10378 -0.04953 0.04129 26.12085 -10.32683 -10.33832 -12.01271 -6.12173 10.98085 5.80111 8.45109 -0.28988 0.28093 -0.04885 0.37243 -0.40482 -1.49847 0.18091 0.05112 0.01169 0.05630 0.00009 3.54505 -3.01255 5.10735 4.95127 0.11392 0.37791 -1.17803 -1.16825 -0.16819 -2.69728 2.15590 3.53463 0.62934 -0.15946 -0.13157 0.36949 0.06106 0.19578 0.09095 -0.16903 -0.09702 -0.04630 0.03860 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 0.089735 -0.009453 0.010594 0.012146 -0.015943 0.075909 0.144483 0.012680 0.002378 0.001204 0.000899 0.000621 -0.000010 0.013067 0.002098 0.000707 0.000367 0.000232 0.000664 0.229703 0.001068 0.002998 -0.001372 0.000330 -0.001880 -0.001304 -0.001555 -0.001558 -0.001700 -0.000786 -0.003355 -0.000190 0.003055 0.000581 -0.001035 0.002811 -0.001373 -0.001137 0.001346 0.001114 -0.000267 0.000315 -0.076179 0.015804 -0.002850 -0.016672 0.015199 -0.065058 -0.121590 -0.005042 -0.001991 -0.000122 -0.001071 -0.000075 -0.002728 -0.007557 -0.000961 -0.000258 -0.000204 -0.000392 -0.001812 -0.191236 -0.001685 -0.001832 -0.000316 -0.003118 0.001722 0.001448 0.000311 0.001252 0.003784 0.003025 0.006042 0.001751 -0.001833 0.000110 0.001879 -0.001581 0.001446 0.001432 -0.000844 -0.000467 0.000301 -0.000093 -0.013555 -0.006350 -0.007744 0.004526 0.000744 -0.010852 -0.022893 -0.007638 -0.000386 -0.001081 0.000171 -0.000546 0.002738 -0.005511 -0.001137 -0.000450 -0.000163 0.000160 0.001149 -0.038467 0.000617 -0.001166 0.001688 0.002787 0.000159 -0.000144 0.001244 0.000306 -0.002084 -0.002239 -0.002687 -0.001561 -0.001222 -0.000691 -0.000843 -0.001230 -0.000074 -0.000295 -0.000501 -0.000647 -0.000035 -0.000223 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 0.117743 0.002996 -0.012427 0.013410 -0.020440 0.096732 0.169674 0.011855 0.002636 0.000496 0.001161 0.000519 0.001575 0.010602 0.001612 0.000525 0.000327 0.000357 0.000701 0.285331 -0.000936 -0.002290 -0.001990 0.000197 -0.000164 0.000813 -0.000356 0.000133 -0.003922 -0.005405 -0.001313 -0.003695 -0.001994 -0.001307 -0.001752 -0.001563 -0.001120 -0.000824 -0.000577 -0.000378 -0.000532 -0.000412 0.163569 0.013699 -0.003782 0.009559 -0.024789 0.132802 0.245934 0.012928 -0.000533 0.000456 0.000469 0.001022 0.001379 0.011810 -0.000837 -0.000055 0.000236 0.000644 0.001578 0.403501 -0.001619 -0.002992 -0.002646 -0.003758 -0.000503 -0.000945 -0.000084 -0.000299 -0.001414 -0.000051 -0.001786 -0.001380 -0.000199 -0.001054 0.000362 0.000650 -0.000344 -0.000761 -0.000485 0.000126 -0.000376 -0.000236 0.086478 -0.014930 0.019458 0.007961 -0.012786 0.068393 0.122739 0.006405 -0.000336 0.000110 0.000260 0.000484 0.001159 0.005109 -0.000355 -0.000028 0.000113 0.000299 0.000870 0.199603 0.000820 0.001016 0.003043 0.000289 -0.002670 -0.002011 -0.002319 -0.002294 -0.000534 -0.001789 0.001293 -0.000666 0.001261 0.002383 -0.003110 -0.000436 -0.001447 0.001343 0.001639 -0.000070 0.000582 0.000231 -0.2936 0.9213 -0.255 -0.601 0.0296 0.7987 0.7434 0.3878 0.545 -0.1376 -0.1334 0.2711 -23.566 -22.846 46.412 -8.409 -8.152 16.561 -7.861 -7.621 15.481 1 B 11 -0.6507 0.2993 0.6979 0.7495 0.4008 0.5269 -0.122 0.8659 -0.4851 -0.0255 0.0018 0.0237 -13.619 0.949 12.67 -4.86 0.339 4.521 -4.543 0.317 4.226 2 H 1 -0.1613 -0.6878 0.7078 0.7362 0.3938 0.5505 0.6573 -0.6098 -0.4428 -0.0258 0.0011 0.0247 -13.76 0.597 13.164 -4.91 0.213 4.697 -4.59 0.199 4.391 3 H 1 -0.3159 0.9347 -0.163 -0.5385 -0.0352 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6 6 6 7 6 6 6 6 6 6 1 1 1 1 1 53 16 6 1 1 1 6 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 0.005458052 0.008143674 -0.004346351 0.001149526 0.001164772 0.000870002 -0.000534730 -0.000473963 -0.000936481 0.115199331 0.202787814 -0.342080170 -0.214795430 -0.357279701 -0.095273497 -0.019857791 -0.033136816 -0.058686363 -0.003279769 -0.001236176 -0.062317981 -0.000353594 -0.000428155 0.000049659 0.000100783 -0.000074210 -0.000106118 -0.000166923 -0.000060012 -0.000031873 -0.000028548 0.000055787 -0.000012177 -0.000369866 -0.000550103 -0.000041140 0.000665782 0.001215259 -0.000119002 -0.000378941 0.000584026 0.000084445 -0.000120091 -0.000067766 0.000051572 -0.000009725 -0.000009423 0.000027588 -0.000041456 -0.000040345 0.000018074 0.000083963 -0.000041143 0.000030886 -0.000698852 -0.000585732 -0.000778736 0.107708870 0.166501208 0.558705124 0.013264455 0.016466008 0.046731015 -0.012654096 -0.003927086 -0.003536712 0.008025365 -0.011291263 -0.005120939 -0.007346374 -0.014302230 0.014055760 0.011697595 0.021203726 -0.032876498 -0.020301066 -0.002820705 -0.000731732 0.007419124 -0.019077017 -0.001205470 0.004002764 0.005845400 0.018188927 -0.037195683 -0.035298244 0.004878387 -0.000945363 0.020043491 0.001500566 0.021837789 -0.002837285 -0.004044168 0.021494551 0.024370211 -0.009486961 -0.001248118 0.008258210 -0.007719298 0.002461922 0.007215202 -0.015481023 -0.004625902 0.003265200 0.000518054 0.001910604 -0.003799877 -0.001799859 0.003167931 -0.002841260 -0.002931754 -0.004040437 0.001895231 -0.000164614 -0.003343281 -0.004004667 -0.001890646 0.004864689 -0.001523582 0.000416000 -0.001491744 0.004165207 0.002684990 0.003314687 0.002526335 0.002908513 0.558705124 0.075929819 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7603 0.7584 0.7576 0.7574 0.7578 0.7573 0.7577 0.7578 0.7580 0.7582 0.7585 0.7584 0.7582 0.7581 0.7582 0.7580 0.7580 0.7581 0.7581 0.7581 0.7580 0.7579 0.7579 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7581 0.7581 0.7580 0.7580 0.7580 0.7579 0.7579 0.7579 0.7579 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 open 1 1 1 -1472.57988283376 -1472.57988347078 -0.000000637026 -1472.57988352085 -0.000000050070 -1472.57988352287 -0.000000002017 -1472.57988352367 -0.000000000798 -1472.57988352375 -0.000000000078 -1472.57988352375 -0.000000000002 -1472.57988352 7 0.7580 1.278478214825e+03 -7.708799035263e+03 2.789379484527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572453280 LenY= 1572253024 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7580 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 B H H C C C N C C C C C C H H H H H I S C H H H C H H H C H H C C C C H C H C H H H 11 1 1 13 13 13 14 13 13 13 13 13 13 1 1 1 1 1 127 33 13 1 1 1 13 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 0.03820 -0.00507 -0.00510 0.00156 0.02198 -0.02124 0.07012 0.00009 0.00447 0.00032 0.00007 0.00020 0.00004 -0.00002 0.00028 -0.00002 0.00002 -0.00002 0.00000 0.03604 0.00131 -0.00072 -0.00064 -0.00013 -0.00654 0.00003 0.00222 0.00224 -0.00910 0.00049 0.00217 0.01368 0.00119 0.00042 0.00027 0.00009 -0.00002 -0.00004 0.00017 -0.00001 0.00004 -0.00002 54.79725 -22.68319 -22.79916 1.75311 24.71502 -23.87286 22.65595 0.09581 5.03016 0.36126 0.08141 0.22696 0.04050 -0.06782 1.24404 -0.09190 0.08778 -0.07899 0.00016 12.37770 1.47589 -3.23560 -2.85097 -0.58665 -7.34992 0.13430 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AuxInfo=1/0/N:21,25,39,35,37,33,34,29,6,5,32,4,1,7,20;10,9,11,8,12,13,19/E:(4,5)(6,7);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nBHHC3C3C3NC3C3C3C3C3C3HHHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s10;s11;s8s12;s8;s9;s10;s11;s12;s13;s4s5;s6;s21;s21;s21;s5;s25;s25;s25;s7;s29;s29;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-2.1864,3.4519,-.7616;-1.7043,3.6338,-1.8576;-2.4035,4.3906,-.0296;-2.5266,2.074,-.277;-3.3298,.0517,1.012;-2.8104,-.2569,-.2071;-2.3586,.8543,-.9055;.3318,.5418,.9625;.8299,1.4736,.0519;1.5553,1.0546,-1.0615;1.7816,-.3056,-1.27;1.2927,-1.2487,-.3656;.573,-.8148,.7498;-.2548,.8783,1.819;.6295,2.5347,.2129;1.94,1.7899,-1.771;2.3488,-.642,-2.1407;1.4808,-2.3119,-.5256;-.1368,-2.2301,2.141;-3.2516,1.7783,1.2826;-2.6838,-1.6137,-.8199;-3.1936,-1.6577,-1.794;-1.6254,-1.8746,-.9785;-3.1186,-2.3768,-.1652;-3.9147,-.8441,2.0542;-3.8895,-1.8934,1.7332;-3.3534,-.7731,2.9992;-4.9623,-.5779,2.2661;-1.7562,.7486,-2.2209;-1.1928,1.6757,-2.3893;-1.0175,-.0657,-2.2108;-2.7571,.5415,-3.3376;-4.0249,1.1288,-3.2887;-2.4086,-.2279,-4.4514;-4.9245,.9511,-4.338;-4.3082,1.7294,-2.4209;-3.3062,-.4025,-5.5036;-1.4231,-.7004,-4.4944;-4.5682,.1869,-5.4489;-5.9118,1.4154,-4.2874;-3.0203,-1.0077,-6.3668;-5.275,.0481,-6.2697; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 120 C1[X(C18H20BINS)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 399.97976999999986 AuxInfo=1/0/N:21,25,39,35,37,33,34,29,6,5,32,4,1,7,20;10,9,11,8,12,13,19/E:(4,5)(6,7);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nBHHC3C3C3NC3C3C3C3C3C3HHHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s10;s11;s8s12;s8;s9;s10;s11;s12;s13;s4s5;s6;s21;s21;s21;s5;s25;s25;s25;s7;s29;s29;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-2.1864,3.4519,-.7616;-1.7043,3.6338,-1.8576;-2.4035,4.3906,-.0296;-2.5266,2.074,-.277;-3.3298,.0517,1.012;-2.8104,-.2569,-.2071;-2.3586,.8543,-.9055;.3318,.5418,.9625;.8299,1.4736,.0519;1.5553,1.0546,-1.0615;1.7816,-.3056,-1.27;1.2927,-1.2487,-.3656;.573,-.8148,.7498;-.2548,.8783,1.819;.6295,2.5347,.2129;1.94,1.7899,-1.771;2.3488,-.642,-2.1407;1.4808,-2.3119,-.5256;-.1368,-2.2301,2.141;-3.2516,1.7783,1.2826;-2.6838,-1.6137,-.8199;-3.1936,-1.6577,-1.794;-1.6254,-1.8746,-.9785;-3.1187,-2.3768,-.1652;-3.9147,-.844,2.0542;-3.8895,-1.8934,1.7332;-3.3534,-.7731,2.9992;-4.9623,-.5779,2.2661;-1.7562,.7486,-2.2209;-1.1928,1.6757,-2.3893;-1.0175,-.0657,-2.2108;-2.7571,.5415,-3.3376;-4.0249,1.1288,-3.2887;-2.4086,-.2279,-4.4514;-4.9245,.9511,-4.338;-4.3082,1.7294,-2.4209;-3.3062,-.4025,-5.5036;-1.4231,-.7004,-4.4944;-4.5682,.1869,-5.4489;-5.9118,1.4154,-4.2874;-3.0203,-1.0077,-6.3668;-5.275,.0481,-6.2697; coments Redundant internal coordinates found in file. (old form). 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 11 1 1 12 12 12 14 12 12 12 12 12 12 1 1 1 1 1 127 32 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "37_PhI_a.chk" 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 1 1 1 1 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 21 21 21 25 25 25 29 29 29 32 32 33 33 34 34 35 35 37 37 39 2 3 4 14 7 20 6 20 25 7 21 29 9 13 14 10 15 11 16 12 17 13 18 19 22 23 24 26 27 28 30 31 32 33 34 35 36 37 38 39 40 39 41 42 1.2111 1.21 1.4998 4.1249 1.3823 1.7451 1.3606 1.7494 1.4936 1.388 1.4942 1.4506 1.3949 1.3941 1.0914 1.3934 1.0917 1.3945 1.0918 1.3952 1.0923 1.3965 1.0915 2.1077 1.1003 1.1015 1.0955 1.0976 1.1014 1.1014 1.0979 1.0995 1.5138 1.3981 1.3978 1.3935 1.0928 1.394 1.0938 1.3946 1.0922 1.394 1.0923 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 7 6 6 20 5 5 7 4 4 6 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 4 6 6 6 22 22 23 5 5 5 26 26 27 7 7 7 30 30 31 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 3 4 14 4 14 14 7 20 20 20 25 25 7 21 21 6 29 29 13 14 14 10 15 15 11 16 16 12 17 17 13 18 18 12 19 19 5 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 120.1594 121.3787 118.2613 118.4619 100.9268 47.9955 129.508 122.5956 107.8961 110.205 129.6958 120.0987 113.1721 127.2845 119.5421 115.9809 121.8079 122.2092 119.2557 119.8882 120.8465 120.438 119.1735 120.3801 119.8191 120.0078 120.1721 120.3699 120.2507 119.3784 119.227 120.2009 120.5692 120.8871 119.6342 119.4746 92.7264 111.1084 110.8293 110.7185 107.9498 108.5029 107.6064 111.1221 111.1307 111.2117 107.5034 108.0058 107.6993 106.8955 108.9495 113.8499 106.3778 109.9781 110.4659 121.0825 119.8884 119.0188 120.3654 119.585 120.0497 120.6588 119.58 119.7608 120.312 119.6308 120.0571 120.021 119.8272 120.1505 119.6229 120.1993 120.1774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 1 1 14 14 8 8 19 19 -1 -2 210.3704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 71.4385 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 2 2 3 3 14 14 2 2 3 3 4 4 1 1 20 20 1 7 20 20 25 25 6 25 6 6 6 20 20 20 5 5 21 21 5 5 5 7 7 7 4 4 4 6 6 6 13 13 14 14 9 9 14 14 8 8 15 15 9 9 16 16 10 10 17 17 11 11 18 18 7 7 30 30 31 31 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 29 29 29 29 29 29 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 20 20 6 6 6 6 20 20 25 25 25 25 25 25 7 7 7 7 21 21 21 21 21 21 29 29 29 29 29 29 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 7 20 7 20 7 20 9 13 9 13 9 13 6 29 6 29 5 5 7 21 7 21 4 4 26 27 28 26 27 28 4 29 4 29 22 23 24 22 23 24 30 31 32 30 31 32 10 15 10 15 12 19 12 19 11 16 11 16 12 17 12 17 13 18 13 18 8 19 8 19 33 34 33 34 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 1.0433 -178.7356 -178.9035 1.3175 -100.325 79.8961 31.3117 -70.3883 -100.5433 157.7567 150.8589 49.159 -178.2855 1.2067 1.5188 -178.989 178.6553 -1.1655 0.1616 179.7465 179.9058 -0.5094 0.595 -179.1775 0.3113 119.9791 -120.046 -179.9662 -60.2984 59.6765 -1.1366 179.3734 179.243 -0.247 123.2817 -116.6973 2.637 -57.157 62.8641 -177.8017 19.5683 134.1419 -102.0792 -160.9711 -46.3976 77.3813 0.289 179.2338 -178.5895 0.3553 -0.6203 178.6311 178.2472 -2.5014 0.2139 179.8598 -178.7181 0.9278 -0.3953 179.9639 179.9594 0.3187 0.0704 -179.3227 179.7143 0.3212 0.4417 -178.8108 179.8325 0.58 34.2231 -146.9562 -85.6992 93.1215 157.1771 -24.0022 178.6543 -1.3676 -0.1765 179.8016 -178.4539 1.8066 0.3911 -179.3484 -0.0924 -179.9983 179.9296 0.0237 -0.3366 -179.9102 179.4025 -0.1712 0.1502 179.9357 -179.9444 -0.1589 0.0629 -179.7227 179.6352 -0.1504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00103 0.00177 0.00240 0.00331 0.00582 0.00800 0.00950 0.00996 0.01256 0.01361 0.01652 0.01684 0.01816 0.01824 0.01864 0.01888 0.01972 0.02041 0.02147 0.02318 0.02427 0.02473 0.02559 0.02584 0.02738 0.02749 0.02912 0.02973 0.02999 0.03018 0.03058 0.03235 0.03717 0.04940 0.05386 0.05456 0.05600 0.05637 0.05739 0.05775 0.06024 0.08636 0.09278 0.10869 0.11030 0.11254 0.11551 0.11936 0.12000 0.12121 0.12232 0.12275 0.12303 0.12385 0.12676 0.12889 0.13996 0.14264 0.14836 0.15047 0.15529 0.15971 0.16621 0.18406 0.18946 0.19165 0.19248 0.19302 0.19673 0.20275 0.20853 0.22071 0.22454 0.23386 0.23571 0.23836 0.24281 0.25966 0.28130 0.28973 0.29584 0.31837 0.32269 0.32897 0.33544 0.34007 0.34162 0.34358 0.34458 0.34967 0.35133 0.35308 0.35686 0.35973 0.35980 0.36373 0.36405 0.36406 0.36519 0.36534 0.36624 0.36650 0.36735 0.37291 0.38681 0.42096 0.43192 0.43217 0.44099 0.47318 0.49019 0.49106 0.49333 0.49443 0.49594 0.52791 0.52965 0.55411 1.14626 Angle between quadratic step and forces= 83.30 degrees. 1 2 0.00041352 0.00000020 0.00000005 0.00000001 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 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 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 2.28858 2.28659 2.83422 7.79486 2.61214 3.29777 2.57112 3.30584 2.82243 2.62294 2.82362 2.74130 2.63589 2.63449 2.06239 2.63317 2.06310 2.63524 2.06324 2.63646 2.06414 2.63906 2.06266 3.98307 2.07928 2.08155 2.07018 2.07415 2.08139 2.08143 2.07480 2.07769 2.86067 2.64209 2.64147 2.63341 2.06501 2.63419 2.06707 2.63537 2.06391 2.63424 2.06409 2.06376 2.09718 2.11846 2.06405 2.06755 1.76150 0.83768 2.26034 2.13970 1.88314 1.92344 2.26362 2.09612 1.97523 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0.34158 2.34125 -1.78157 -2.80946 -0.80979 1.35058 0.00500 3.12818 -3.11700 0.00618 -0.01077 3.11776 3.11105 -0.04362 0.00372 3.13915 -3.11923 0.01619 -0.00686 3.14098 3.14091 0.00557 0.00121 -3.12980 3.13661 0.00560 0.00768 -3.12086 3.13865 0.01011 0.59710 -2.56510 -1.49594 1.62505 2.74306 -0.41913 3.11810 -0.02387 -0.00307 3.13814 -3.11460 0.03154 0.00682 -3.13023 -0.00162 -3.14156 3.14036 0.00041 -0.00587 -3.14003 3.13117 -0.00299 0.00262 3.14047 -3.14063 -0.00278 0.00110 -3.13675 3.13523 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002098 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.664049e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 447 A 424 A 424 744 447 91 90 2168.4035056317 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0420532451 0.000000 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2.536089 3.021450 3.410734 1.398133 0.000000 5.215823 4.704913 6.393969 4.768440 5.547556 4.263361 3.707735 6.116578 5.801968 5.371121 5.261686 5.606764 6.023878 6.721671 6.214334 5.492385 5.305096 5.906210 7.254664 6.133018 3.896678 3.118079 3.922518 4.847068 6.706021 6.573962 7.530049 7.195048 2.520780 3.058478 2.642312 1.397807 2.409296 0.000000 5.151911 4.870203 6.062059 4.847971 5.654650 4.795119 4.286673 7.476101 7.256560 7.261862 7.480900 7.698899 7.695911 7.727930 7.352960 7.376616 7.763206 8.136986 8.661437 5.922378 4.896588 4.034163 5.491367 5.634650 6.715874 6.784021 7.699128 6.778948 3.815946 4.271840 4.563300 2.422100 1.393540 2.780731 0.000000 3.197232 3.274779 4.053186 2.808715 3.944150 3.330028 2.619690 5.864042 5.707860 6.056732 6.523095 6.668036 6.352290 5.927122 5.653851 6.282169 7.072299 7.310038 7.340888 3.851548 4.046980 3.620484 4.718723 4.833624 5.177198 5.527766 6.045754 5.264877 2.741249 3.116035 3.754325 2.158125 1.092757 3.400324 2.158971 0.000000 6.212626 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5.409774 5.862747 5.883364 3.896268 3.408391 3.405654 2.160952 4.309907 2.160180 4.306932 1.092097 2.490947 2.491572 0.000000 C18H20BINS(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.97976999999986 AuxInfo=1/0/N:21,25,39,35,37,33,34,29,6,5,32,4,1,7,20;10,9,11,8,12,13,19/E:(4,5)(6,7);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nBHHC3C3C3NC3C3C3C3C3C3HHHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s10;s11;s8s12;s8;s9;s10;s11;s12;s13;s4s5;s6;s21;s21;s21;s5;s25;s25;s25;s7;s29;s29;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:1.9049,1.1417,3.012;2.5949,.1676,3.2161;1.7526,1.9715,3.8794;1.2214,1.3521,1.6936;-.0878,2.2361,-.2814;.5141,1.0404,-.5247;1.2203,.5525,.5661;-1.723,-.4857,1.6074;-.9327,-1.1786,2.5243;-.5561,-2.4972,2.2771;-.9679,-3.1275,1.1033;-1.7618,-2.448,.1789;-2.1378,-1.1291,.4422;-1.9936,.5541,1.7991;-.5981,-.6695,3.4303;.0647,-3.0322,2.9985;-.6763,-4.1608,.9021;-2.0918,-2.9477,-.7337;-3.3682,-.1076,-.9308;.2465,2.7592,1.3541;.4746,.2482,-1.7909;1.4897,.0528,-2.1679;-.0206,-.7225,-1.6304;-.0868,.7826,-2.5651;-.9267,3.0825,-1.1818;-1.0421,2.6162,-2.1687;-1.9354,3.2278,-.764;-.4774,4.0778,-1.3259;1.926,-.7142,.5265;2.0924,-1.0195,1.5679;1.269,-1.4752,.0815;3.2458,-.6568,-.2128;4.0448,.4899,-.1754;3.693,-1.7718,-.9274;5.2702,.5166,-.8385;3.7027,1.368,.3778;4.9206,-1.7477,-1.5874;3.0703,-2.6701,-.9717;5.7128,-.6015,-1.5449;5.8848,1.4187,-.8013;5.2561,-2.6262,-2.143;6.6729,-.5781,-2.0648; 0.3003108 0.1233052 0.1162398 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 444 443 444 444 444 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1472.57988352376 -1472.57988352 1 0.7580 1.278478215729e+03 -7.708799028946e+03 2.789379477307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572453280 LenY= 1572253024 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7580 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12629 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.04D-14 1.00D-09 XBig12= 2.70D+02 3.96D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.04D-14 1.00D-09 XBig12= 3.11D+01 9.72D-01. 126 vectors produced by pass 2 Test12= 6.04D-14 1.00D-09 XBig12= 9.11D-01 1.27D-01. 126 vectors produced by pass 3 Test12= 6.04D-14 1.00D-09 XBig12= 1.95D-02 1.92D-02. 126 vectors produced by pass 4 Test12= 6.04D-14 1.00D-09 XBig12= 2.61D-04 1.59D-03. 126 vectors produced by pass 5 Test12= 6.04D-14 1.00D-09 XBig12= 2.71D-06 1.38D-04. 126 vectors produced by pass 6 Test12= 6.04D-14 1.00D-09 XBig12= 2.56D-08 1.10D-05. 75 vectors produced by pass 7 Test12= 6.04D-14 1.00D-09 XBig12= 2.37D-10 1.11D-06. 13 vectors produced by pass 8 Test12= 6.04D-14 1.00D-09 XBig12= 2.35D-12 9.36D-08. 3 vectors produced by pass 9 Test12= 6.04D-14 1.00D-09 XBig12= 2.34D-14 1.27D-08. 2 vectors produced by pass 10 Test12= 6.04D-14 1.00D-09 XBig12= 2.72D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 975 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.929 -31.338 245.106 22.198 6.221 240.891 262.340 -33.655 306.638 27.035 15.399 287.576 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 B H H C C C N C C C C C C H H H H H I S C H H H C H H H C H H C C C C H C H C H H H 11 1 1 13 13 13 14 13 13 13 13 13 13 1 1 1 1 1 127 33 13 1 1 1 13 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 0.03820 -0.00507 -0.00510 0.00156 0.02198 -0.02124 0.07012 0.00009 0.00447 0.00032 0.00007 0.00020 0.00004 -0.00002 0.00028 -0.00002 0.00002 -0.00002 0.00000 0.03604 0.00131 -0.00072 -0.00064 -0.00013 -0.00654 0.00003 0.00222 0.00224 -0.00910 0.00049 0.00217 0.01368 0.00119 0.00042 0.00027 0.00009 -0.00002 -0.00004 0.00017 -0.00001 0.00004 -0.00002 54.79714 -22.68316 -22.79913 1.75340 24.71497 -23.87283 22.65592 0.09582 5.03014 0.36126 0.08141 0.22696 0.04050 -0.06783 1.24405 -0.09190 0.08778 -0.07899 0.00016 12.37768 1.47588 -3.23559 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Gaussian 16 10-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C18H20BINS)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.97976999999986 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chk=37_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 11 1 1 12 12 12 14 12 12 12 12 12 12 1 1 1 1 1 127 32 12 1 1 1 12 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "37_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1127 A 992 A 992 1538 1127 91 90 2168.4035056317 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0420532451 0.000000 1.211065 0.000000 1.210009 2.098394 0.000000 1.499806 2.368043 2.333087 0.000000 4.001828 4.869108 4.557328 2.529053 0.000000 3.801596 4.368632 4.668658 2.349090 1.360579 0.000000 2.607288 3.010022 3.643431 1.382284 2.294326 1.387999 0.000000 4.216990 4.653981 4.824914 3.471968 3.694572 3.446658 3.290222 0.000000 3.697756 3.838592 4.355464 3.425585 4.499602 4.039006 3.386278 1.394851 0.000000 4.453971 4.232216 5.278860 4.279828 5.400869 4.637847 3.922209 2.420018 1.393413 0.000000 5.488371 5.292983 6.411526 5.020835 5.609001 4.713645 4.315063 2.793503 2.412208 1.394509 0.000000 5.861467 5.920061 6.751035 5.063093 4.995564 4.224235 4.248104 2.427496 2.792784 2.420411 1.395155 0.000000 5.301255 5.636891 6.046725 4.359656 4.006379 3.560118 3.757702 1.394114 2.406206 2.782122 2.408198 1.396528 0.000000 4.124864 4.817866 4.513402 3.314219 3.284784 3.453246 3.442323 1.091370 2.157278 3.406663 3.884648 3.419253 2.166772 0.000000 3.117741 3.307866 3.564017 3.226960 4.741246 4.449966 3.606027 2.149914 1.091745 2.161527 3.404927 3.884399 3.392664 2.470885 0.000000 4.561614 4.085162 5.353697 4.718406 6.207807 5.403835 4.483616 3.408232 2.157636 1.091822 2.160371 3.409903 3.873942 4.305440 2.491634 0.000000 6.263396 5.898335 7.236586 5.883843 6.532011 5.523121 5.091665 3.885791 3.404492 2.161601 1.092298 2.152853 3.396843 4.976930 4.311261 2.493547 0.000000 6.835650 6.875395 7.762587 5.946192 5.576064 4.768576 4.991085 3.417301 3.884275 3.409682 2.161001 1.091512 2.166142 4.322834 4.975907 4.311243 2.480097 0.000000 6.701645 7.268561 7.326930 5.484816 4.083678 4.068862 4.871500 3.048286 4.360838 4.889663 4.361070 3.047876 2.107749 3.127273 5.196947 5.981454 5.199414 3.119938 0.000000 2.848636 3.962084 3.043962 1.745102 1.749373 2.560390 2.537441 3.804224 4.273848 5.396761 6.015871 5.703430 4.651336 3.174624 4.096226 6.023054 6.995791 6.511102 5.148377 0.000000 5.090363 5.438088 6.062632 3.730760 2.558679 1.494197 2.490851 4.113021 4.757917 5.014801 4.674740 4.018931 3.702562 4.367373 5.408687 5.819669 5.293008 4.232963 3.953986 4.030941 0.000000 5.309340 5.497487 6.349822 4.083116 3.288532 2.151159 2.792327 4.986419 5.422274 5.517707 5.182166 4.725881 4.622612 5.302985 6.018307 6.183854 5.645344 4.887397 5.015540 4.612483 1.100310 0.000000 5.360427 5.578710 6.384312 4.110447 3.252341 2.148591 2.826697 3.665708 4.278014 4.324861 3.762260 3.046778 2.990587 4.157343 5.093768 5.173893 4.320290 3.169418 3.474748 4.593546 1.101509 1.780742 0.000000 5.932889 6.402518 6.806474 4.491372 2.707012 2.142642 3.400867 4.657829 5.519419 5.867183 5.433483 4.557681 4.111615 4.768021 6.189851 6.747596 6.066772 4.614019 3.772423 4.402065 1.095493 1.782091 1.772969 0.000000 5.419554 6.343455 5.833361 3.984493 1.493565 2.584140 3.750392 4.598425 5.647322 6.575249 6.617237 5.756375 4.673533 4.051740 5.954496 7.473129 7.541224 6.158045 4.025086 2.812763 3.219940 3.998846 3.937036 2.812204 0.000000 6.139838 6.944017 6.693648 4.651727 2.148705 2.758209 4.105651 4.933965 6.036294 6.793216 6.610752 5.628139 4.695199 4.571723 6.506984 7.734983 7.449219 5.841076 3.789807 3.753798 2.837370 3.602980 3.532739 2.105205 1.097593 0.000000 5.775560 6.762359 6.061401 4.418501 2.151728 3.292710 4.345657 4.411174 5.588820 6.627676 6.694252 5.756238 4.525321 3.704241 5.879519 7.572629 7.678018 6.177538 3.634020 3.076792 3.967457 4.876788 4.474564 3.555289 1.101423 1.773425 0.000000 5.754330 6.734827 6.041858 4.408207 2.152753 3.294009 4.346160 5.566042 6.531533 7.497835 7.619574 6.819116 5.744111 4.947787 6.720992 8.339452 8.536788 7.232844 5.102048 3.073308 3.973427 4.558413 4.831551 3.542062 1.101445 1.779127 1.778754 0.000000 3.102052 2.908495 4.299452 2.475644 3.662365 2.485418 1.450636 3.812659 3.518411 3.521961 3.812021 4.089860 4.085838 4.311823 3.847773 3.866377 4.334910 4.766441 5.524578 3.945957 2.898852 2.835194 2.905445 3.981197 5.046926 5.212077 5.667069 5.671959 0.000000 2.606054 2.092488 3.795346 2.529705 4.332742 3.333668 2.058051 3.852834 3.176669 3.114609 3.745003 4.338767 4.378814 4.384679 3.290888 3.195225 4.239836 5.149998 6.074039 4.210915 3.937806 3.933104 3.844774 5.007841 5.788130 6.083257 6.300865 6.400035 1.097936 0.000000 3.979975 3.779259 5.151450 3.255024 3.968216 2.695517 2.085430 3.501345 3.301858 3.032386 2.962697 3.184542 3.443250 4.208608 3.917799 3.519014 3.416015 3.758607 4.939499 4.538184 2.665976 2.728276 2.271637 3.733720 5.214384 5.210040 5.753370 5.988858 1.099465 1.759273 0.000000 3.928368 3.586235 5.087615 3.430577 4.414373 3.231099 2.484310 5.294497 5.022320 4.903106 5.058823 5.332718 5.443834 5.741546 5.296021 5.106364 5.376148 5.831708 6.675509 4.808360 3.314955 2.722074 3.561360 4.325668 5.686040 5.737974 6.499137 6.125145 1.513803 2.152391 2.159703 0.000000 3.894022 3.702476 4.887795 3.494090 4.487676 3.590420 2.920879 6.115407 5.903187 6.008744 6.312523 6.517190 6.420869 6.353367 5.991791 6.190359 6.714003 7.055940 7.475377 4.681525 3.926174 3.269542 4.484956 4.781937 5.696542 5.862733 6.603472 5.886188 2.536089 3.021450 3.410734 1.398133 0.000000 5.215823 4.704913 6.393969 4.768440 5.547556 4.263361 3.707735 6.116578 5.801968 5.371121 5.261686 5.606764 6.023878 6.721671 6.214334 5.492385 5.305096 5.906210 7.254664 6.133018 3.896678 3.118079 3.922518 4.847068 6.706021 6.573962 7.530049 7.195048 2.520780 3.058478 2.642312 1.397807 2.409296 0.000000 5.151911 4.870203 6.062059 4.847971 5.654650 4.795119 4.286673 7.476101 7.256560 7.261862 7.480900 7.698899 7.695911 7.727930 7.352960 7.376616 7.763206 8.136986 8.661437 5.922378 4.896588 4.034163 5.491367 5.634650 6.715874 6.784021 7.699128 6.778948 3.815946 4.271840 4.563300 2.422100 1.393540 2.780731 0.000000 3.197232 3.274779 4.053186 2.808715 3.944150 3.330028 2.619690 5.864042 5.707860 6.056732 6.523095 6.668036 6.352290 5.927122 5.653851 6.282169 7.072299 7.310038 7.340888 3.851548 4.046980 3.620484 4.718723 4.833624 5.177198 5.527766 6.045754 5.264877 2.741249 3.116035 3.754325 2.158125 1.092757 3.400324 2.158971 0.000000 6.212626 5.670150 7.331670 5.835903 6.531431 5.321605 4.860043 7.479061 7.175653 6.744546 6.619491 6.947252 7.370380 8.035650 7.536238 6.801508 6.583671 7.165299 8.474941 7.128182 4.877622 3.917809 5.046590 5.694900 7.595076 7.411799 8.510996 7.946175 3.808333 4.299331 4.024136 2.425720 2.786958 1.393953 2.410363 3.879714 0.000000 5.635403 5.081011 6.842053 5.167299 5.875462 4.527899 4.021514 5.865107 5.520007 4.871850 4.563117 4.972183 5.612344 6.611791 6.069364 4.992799 4.446339 5.175008 6.929826 6.546784 3.990634 3.367946 3.712255 4.942409 7.008024 6.803661 7.738550 7.631849 2.716468 3.182800 2.404554 2.158680 3.401343 1.093847 3.874546 4.304316 2.157159 0.000000 6.188978 5.742791 7.192042 5.871724 6.579866 5.546404 5.096067 8.077207 7.813654 7.582814 7.617423 7.889902 8.115331 8.479706 8.036405 7.645416 7.712056 8.189845 9.115119 7.041194 5.312304 4.318609 5.735306 6.049094 7.601689 7.508059 8.588784 7.762798 4.317695 4.792809 4.812086 2.804173 2.418370 2.414676 1.394580 3.408160 1.393980 3.404459 0.000000 5.518779 5.341133 6.268081 5.289252 6.050594 5.391045 4.937284 8.204065 8.017650 8.142120 8.441220 8.624504 8.508762 8.341333 8.018343 8.253642 8.779428 9.093654 9.378921 6.183279 5.623065 4.801020 6.336048 6.259001 7.022014 7.161373 8.026762 6.915397 4.688678 5.093097 5.519029 3.408538 2.154011 3.872891 1.092173 2.480721 3.401954 4.966703 2.159502 0.000000 7.211174 6.603581 8.347556 6.842910 7.460838 6.208778 5.807794 8.206998 7.885404 7.303033 7.037581 7.394159 7.974588 8.843733 8.316328 7.317862 6.842508 7.488669 9.065906 8.144180 5.589996 4.621975 5.632952 6.351705 8.469897 8.194526 9.374828 8.859047 4.676594 5.134261 4.708528 3.412480 3.879205 2.156563 3.402758 4.971961 1.092269 2.480197 2.160036 4.307686 0.000000 7.173916 6.713715 8.126668 6.897150 7.537054 6.551504 6.158760 9.164324 8.903077 8.648231 8.655504 8.926076 9.176990 9.556116 9.114342 8.679196 8.697549 9.176372 10.115893 8.007830 6.259096 5.222456 6.709149 6.913426 8.481359 8.350806 9.501557 8.564447 5.409774 5.862747 5.883364 3.896268 3.408391 3.405654 2.160952 4.309907 2.160180 4.306932 1.092097 2.490947 2.491572 0.000000 C18H20BINS(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.97976999999986 AuxInfo=1/0/N:21,25,39,35,37,33,34,29,6,5,32,4,1,7,20;10,9,11,8,12,13,19/E:(4,5)(6,7);(2,3)(4,5)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:42nBHHC3C3C3NC3C3C3C3C3C3HHHHHISCHHHCHHHCHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s1;;s5;s4s6;;s8;s9;s10;s11;s8s12;s8;s9;s10;s11;s12;s13;s4s5;s6;s21;s21;s21;s5;s25;s25;s25;s7;s29;s29;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:1.9049,1.1417,3.012;2.5949,.1676,3.2161;1.7526,1.9715,3.8794;1.2214,1.3521,1.6936;-.0878,2.2361,-.2814;.5141,1.0404,-.5247;1.2203,.5525,.5661;-1.723,-.4857,1.6074;-.9327,-1.1786,2.5243;-.5561,-2.4972,2.2771;-.9679,-3.1275,1.1033;-1.7618,-2.448,.1789;-2.1378,-1.1291,.4422;-1.9936,.5541,1.7991;-.5981,-.6695,3.4303;.0647,-3.0322,2.9985;-.6763,-4.1608,.9021;-2.0918,-2.9477,-.7337;-3.3682,-.1076,-.9308;.2465,2.7592,1.3541;.4746,.2482,-1.7909;1.4897,.0528,-2.1679;-.0206,-.7225,-1.6304;-.0868,.7826,-2.5651;-.9267,3.0825,-1.1818;-1.0421,2.6162,-2.1687;-1.9354,3.2278,-.764;-.4774,4.0778,-1.3259;1.926,-.7142,.5265;2.0924,-1.0195,1.5679;1.269,-1.4752,.0815;3.2458,-.6568,-.2128;4.0448,.4899,-.1754;3.693,-1.7718,-.9274;5.2702,.5166,-.8385;3.7027,1.368,.3778;4.9206,-1.7477,-1.5874;3.0703,-2.6701,-.9717;5.7128,-.6015,-1.5449;5.8848,1.4187,-.8013;5.2561,-2.6262,-2.143;6.6729,-.5781,-2.0648; 0.3003108 0.1233052 0.1162398 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1113 1109 1110 1113 1113 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1473.11677799213 -1473.33025870206 -0.213480709930 -1473.55095689372 -0.220698191657 -1473.55135520284 -0.000398309122 -1473.55149041953 -0.000135216692 -1473.55151180751 -0.000021387979 -1473.55151310342 -0.000001295909 -1473.55151328927 -0.000000185848 -1473.55151333602 -0.000000046756 -1473.55151335147 -0.000000015443 -1473.55151335829 -0.000000006823 -1473.55151336012 -0.000000001830 -1473.55151336032 -0.000000000201 -1473.55151336041 -0.000000000090 -1473.55151336 14 0.7589 1.284091795440e+03 -7.716514285266e+03 2.790509524078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570299660 LenY= 1569028404 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7589 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 B H H C C C N C C C C C C H H H H H I S C H H H C H H H C H H C C C C H C H C H H H 11 1 1 13 13 13 14 13 13 13 13 13 13 1 1 1 1 1 127 33 13 1 1 1 13 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00861 -0.00549 -0.00553 -0.01558 0.00675 -0.01283 0.03285 -0.00006 0.00374 0.00008 0.00013 0.00007 0.00018 -0.00002 0.00030 -0.00002 0.00002 -0.00002 -0.00000 0.03732 0.00081 -0.00075 -0.00066 -0.00014 -0.00464 0.00003 0.00234 0.00236 -0.00624 0.00045 0.00234 0.01078 0.00095 0.00015 0.00020 0.00010 -0.00002 -0.00005 0.00002 -0.00001 0.00004 -0.00002 12.35428 -24.52847 -24.73432 -17.51150 7.58916 -14.42243 10.61477 -0.06542 4.20021 0.08760 0.14124 0.07331 0.19795 -0.07181 1.32506 -0.09384 0.09918 -0.08131 -0.00009 12.81964 0.90844 -3.34926 -2.95150 -0.61975 -5.21662 0.15272 10.46528 10.55241 -7.01878 2.02120 10.43957 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-10-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1473.5515134 S2=0.758932 S2-1=0. S2A=0.750053 RMSD=7.188e-09 Dipole=0.0758821,-1.4721122,-0.5971798 Quadrupole=4.3686187,-9.8163955,5.4477768,3.7504465,-4.1992303,2.2467564 PG=C01 [X(C18H20B1I1N1S1)] 0 -2.1863758228 3.4519472331 -0.7616279561 0 -1.7043112756 3.6338104535 -1.8576292099 0 -2.4034527243 4.3906405357 -0.0296066018 0 -2.5265996552 2.0739775846 -0.2769997269 0 -3.3297614863 0.0517168419 1.0119931031 0 -2.8104152966 -0.2568571769 -0.2071195841 0 -2.3586469992 0.8543366807 -0.9054707829 0 0.3318302979 0.5417699264 0.9624681153 0 0.829895485 1.4736410316 0.0518877073 0 1.5553388104 1.0545553769 -1.0615293775 0 1.7815759275 -0.3055980224 -1.2699891594 0 1.2926663805 -1.2487123555 -0.3655769377 0 0.5730006677 -0.8147551471 0.7497940449 0 -0.2548149267 0.8782769466 1.8190302011 0 0.6295035826 2.5346855846 0.2129288745 0 1.9399991284 1.7898870211 -1.7710359496 0 2.3488162816 -0.6419774896 -2.1407373812 0 1.4808130357 -2.3119155618 -0.5255716125 0 -0.1368159876 -2.2301390834 2.141000145 0 -3.2515649104 1.7782625664 1.2826030025 0 -2.68378374 -1.6137200774 -0.819910485 0 -3.1935595758 -1.6577350908 -1.7940116747 0 -1.6254428392 -1.8746354957 -0.9785315254 0 -3.1186495599 -2.3767966215 -0.1651511614 0 -3.9147176618 -0.8440503456 2.0541850572 0 -3.8895434581 -1.8933719289 1.7332462507 0 -3.3534398209 -0.7731173169 2.9992079335 0 -4.9622938645 -0.5778666027 2.2661101771 0 -1.756235256 0.7485530596 -2.2208618565 0 -1.1927658828 1.675702429 -2.3892672038 0 -1.0175102184 -0.0656991777 -2.2108072296 0 -2.7570581324 0.541476291 -3.3375858787 0 -4.0249144245 1.1287803641 -3.2886967783 0 -2.4086356512 -0.2278537507 -4.4514074543 0 -4.9245056876 0.9511331063 -4.3380450855 0 -4.3081785234 1.7293873835 -2.4208547834 0 -3.3061503835 -0.4024914843 -5.5035827288 0 -1.4230535586 -0.7003843223 -4.4943543842 0 -4.5681931745 0.1869447283 -5.4488606947 0 -5.9117825131 1.4154153097 -4.2873630858 0 -3.0202540523 -1.0076673225 -6.3667606904 0 -5.275016054 0.048060959 -6.2697071918