Gaussian 16 GINC-KIMIK2195 ASOLE Title Card Required AM64L-G16RevA.03 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 218.9369999999999 0 3 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.2831,.5983,.6766;-.6177,1.6122,-.1333;-.1142,1.3585,-1.0727;-.4891,-.0917,1.7477;-.1349,.6453,2.494;-1.0877,-.8544,2.2647;.4188,-.5664,1.3325;-.6305,3.0063,.2748;-1.1824,3.4315,1.2859;.0387,3.7984,-.5976;.0688,5.2073,-.2762;-.9664,5.5768,-.2015;.5398,5.3367,.7114;-2.7899,.351,.498;-3.5552,.9927,-.4507;-3.5097,-.5231,1.2817;-4.9537,.6994,-.1394;-4.8415,-.6351,.6856;-5.4712,1.8781,.6878;-5.7289,.5829,-1.4441;-4.8231,-1.8873,-.1929;-5.862,-.7836,1.8053;-4.9227,1.9714,1.6367;-5.3241,2.8057,.1154;-6.5432,1.7734,.91;-5.2722,-.1482,-2.1234;-6.769,.2801,-1.2482;-5.7484,1.559,-1.9518;-4.5314,-2.7505,.4232;-5.814,-2.089,-.6252;-4.0964,-1.7892,-1.0128;-5.7045,-1.7399,2.3262;-5.7767,.0263,2.5411;-6.8843,-.7823,1.397;.8447,5.9051,-1.3724;.3593,5.7601,-2.3501;.8921,6.9854,-1.1655;1.8738,5.518,-1.4325; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-7918.inp" -scrdir="/scratch/" mem=20GB chk=alkene_triplet.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1 99/9=1/99 Title Card Required 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 12 12 1 12 1 1 1 12 16 16 12 1 1 11 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 1 1 1 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G16/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 1 1 1 2 2 4 4 4 8 8 10 11 11 11 14 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 35 35 2 4 14 3 8 5 6 7 9 10 11 12 13 35 15 16 17 18 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 1.4583 1.5012 1.5374 1.0956 1.4527 1.1071 1.0987 1.1055 1.2278 1.3551 1.4454 1.1017 1.1018 1.5135 1.3775 1.377 1.4625 1.4634 1.5729 1.5301 1.5221 1.5298 1.5222 1.1 1.0999 1.0998 1.0975 1.1009 1.1003 1.0999 1.0998 1.1 1.1003 1.0975 1.1009 1.1011 1.1009 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 1 1 1 5 5 6 2 2 9 8 10 10 10 12 12 13 1 1 15 14 14 15 15 15 18 18 19 16 16 16 17 17 21 17 17 17 23 23 24 17 17 17 26 26 27 18 18 18 29 29 30 18 18 18 32 32 33 11 11 11 36 36 37 1 1 1 2 2 2 4 4 4 4 4 4 8 8 8 10 11 11 11 11 11 11 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 4 14 14 3 8 8 5 6 7 6 7 7 9 10 10 11 12 13 35 13 35 35 15 16 16 17 18 18 19 20 19 20 20 17 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 118.3279 119.6365 121.8231 121.656 120.4807 117.8499 110.1305 111.5089 111.328 108.6195 106.0407 109.0298 124.5799 112.0714 123.3483 115.9065 108.8057 108.8256 107.402 107.5483 112.1015 112.0803 123.3374 123.2464 113.4121 106.9287 107.0019 102.3321 106.5022 108.6527 113.2155 114.8962 110.4924 102.3341 106.5965 108.5382 113.2141 114.8786 110.5286 111.2868 108.8533 111.4427 108.1029 108.6507 108.4055 111.6919 110.4663 109.6717 108.6674 108.2238 108.0193 108.8972 111.4056 111.2815 108.375 108.2031 108.5832 109.696 111.6578 110.4647 108.2277 108.0333 108.6622 110.8747 109.7735 110.8852 108.3707 108.4978 108.3622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 14 14 2 2 2 14 14 14 2 2 4 4 1 1 3 3 2 9 8 8 8 10 10 10 12 12 12 13 13 13 1 16 1 15 14 14 14 14 14 14 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 16 16 16 17 17 17 22 22 22 16 16 16 17 17 17 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 4 4 4 4 4 4 14 14 14 14 8 8 8 8 10 10 11 11 11 35 35 35 35 35 35 35 35 35 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 8 3 8 5 6 7 5 6 7 15 16 15 16 9 10 9 10 11 11 12 13 35 36 37 38 36 37 38 36 37 38 17 17 18 18 18 19 20 17 21 22 16 21 22 16 21 22 16 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 91.0135 -90.3467 -94.1861 84.4537 61.2264 -178.1121 -56.0997 -113.4543 7.2071 129.2196 3.6317 -175.592 178.2445 -0.9792 -0.3658 179.8771 178.3247 -1.4324 179.526 -0.2346 -57.8998 59.0116 -179.4511 60.3112 -179.9837 -60.2826 -59.1536 60.5514 -179.7474 179.788 -60.5069 59.1942 -169.07 10.2226 -171.6553 9.0514 -23.3112 95.7409 -145.2225 -22.6446 96.4459 -144.4832 27.763 -86.5622 145.159 -86.4512 159.2235 30.9447 145.3044 30.9792 -97.2996 -62.4468 56.5933 176.1026 49.2348 168.275 -72.2157 179.7246 -61.2352 58.2741 54.251 175.3243 -65.7244 -59.6511 61.4222 -179.6266 170.7518 -68.1749 50.7764 56.3858 175.8627 -62.8027 168.1237 -72.3993 48.9352 -61.38 58.097 179.4315 -65.9528 54.0219 175.0645 -179.7721 -59.7975 61.2451 50.6151 170.5898 -68.3676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00368 0.00372 0.00472 0.00473 0.00588 0.00629 0.00750 0.00800 0.00935 0.01091 0.01317 0.01354 0.01392 0.01451 0.01684 0.02128 0.02286 0.03814 0.04059 0.05380 0.05454 0.05464 0.05551 0.05554 0.05616 0.05676 0.05694 0.05757 0.05761 0.05773 0.05776 0.05825 0.06129 0.07081 0.07369 0.07449 0.11137 0.11256 0.12549 0.13588 0.14624 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.17562 0.21673 0.21918 0.22001 0.24912 0.24932 0.24998 0.25000 0.25000 0.25000 0.25117 0.28748 0.29417 0.29445 0.30153 0.30161 0.31004 0.32248 0.32911 0.33079 0.33483 0.33492 0.33556 0.33557 0.33584 0.33586 0.33588 0.33650 0.33650 0.33686 0.33687 0.33690 0.33690 0.33705 0.33709 0.33825 0.33956 0.33957 0.34169 0.34591 0.35729 0.37177 0.37895 0.38855 0.44117 0.48526 0.53948 0.91993 Linear search 1 2 0.00048419 0.00000009 0.00000004 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 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 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 2.75580 2.83693 2.90531 2.07046 2.74518 2.09207 2.07626 2.08912 2.32028 2.56079 2.73140 2.08197 2.08211 2.86004 2.60306 2.60224 2.76371 2.76552 2.97244 2.89140 2.87644 2.89084 2.87660 2.07862 2.07856 2.07824 2.07403 2.08034 2.07924 2.07857 2.07831 2.07861 2.07925 2.07404 2.08031 2.08083 2.08038 2.08086 2.06521 2.08805 2.12621 2.12330 2.10278 2.05687 1.92214 1.94620 1.94304 1.89577 1.85076 1.90293 2.17433 1.95601 2.15283 2.02295 1.89902 1.89937 1.87452 1.87707 1.95654 1.95617 2.15264 2.15106 1.97941 1.86626 1.86754 1.78603 1.85881 1.89635 1.97598 2.00532 1.92846 1.78607 1.86046 1.89435 1.97596 2.00501 1.92909 1.94232 1.89985 1.94504 1.88675 1.89631 1.89203 1.94939 1.92800 1.91413 1.89660 1.88886 1.88529 1.90062 1.94440 1.94223 1.89150 1.88850 1.89513 1.91456 1.94880 1.92797 1.88893 1.88554 1.89651 1.93513 1.91591 1.93531 1.89143 1.89364 1.89128 1.58849 -1.57685 -1.64386 1.47400 1.06860 -3.10864 -0.97912 -1.98015 0.12579 2.25531 0.06339 -3.06466 3.11095 -0.01709 -0.00638 3.13945 3.11235 -0.02500 3.13332 -0.00409 -1.01054 1.02995 -3.13201 1.05263 -3.14131 -1.05213 -1.03243 1.05682 -3.13718 3.13789 -1.05604 1.03313 -2.95083 0.17842 -2.99595 0.15798 -0.40686 1.67099 -2.53461 -0.39522 1.68330 -2.52171 0.48456 -1.51080 2.53350 -1.50886 2.77898 0.54009 2.53604 0.54069 -1.69820 -1.08990 0.98774 3.07357 0.85931 2.93695 -1.26040 3.13679 -1.06876 1.01708 0.94686 3.05999 -1.14711 -1.04111 1.07202 -3.13508 2.98018 -1.18988 0.88621 0.98412 3.06938 -1.09611 2.93431 -1.26361 0.85408 -1.07128 1.01398 3.13167 -1.15109 0.94286 3.05545 -3.13762 -1.04366 1.06893 0.88340 2.97735 -1.19324 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00005 -0.00004 2.75577 2.83691 2.90529 2.07045 2.74518 2.09208 2.07625 2.08912 2.32029 2.56078 2.73142 2.08197 2.08212 2.86005 2.60308 2.60226 2.76371 2.76553 2.97243 2.89141 2.87644 2.89084 2.87659 2.07861 2.07856 2.07824 2.07402 2.08034 2.07923 2.07857 2.07831 2.07861 2.07925 2.07404 2.08031 2.08083 2.08037 2.08085 2.06523 2.08801 2.12623 2.12330 2.10276 2.05688 1.92215 1.94621 1.94305 1.89575 1.85073 1.90294 2.17432 1.95603 2.15283 2.02295 1.89902 1.89936 1.87451 1.87708 1.95654 1.95617 2.15264 2.15106 1.97941 1.86623 1.86753 1.78603 1.85880 1.89636 1.97597 2.00533 1.92846 1.78605 1.86047 1.89434 1.97597 2.00501 1.92909 1.94232 1.89985 1.94503 1.88676 1.89631 1.89203 1.94938 1.92801 1.91414 1.89661 1.88886 1.88529 1.90062 1.94439 1.94223 1.89150 1.88850 1.89513 1.91456 1.94880 1.92797 1.88893 1.88553 1.89652 1.93513 1.91591 1.93531 1.89142 1.89364 1.89128 1.58844 -1.57712 -1.64396 1.47367 1.06869 -3.10857 -0.97901 -1.98001 0.12592 2.25548 0.06317 -3.06488 3.11068 -0.01736 -0.00642 3.13962 3.11209 -0.02505 3.13322 -0.00398 -1.01049 1.03000 -3.13197 1.05264 -3.14130 -1.05212 -1.03242 1.05682 -3.13718 3.13789 -1.05605 1.03313 -2.95077 0.17848 -2.99596 0.15797 -0.40694 1.67089 -2.53471 -0.39527 1.68326 -2.52173 0.48464 -1.51073 2.53356 -1.50876 2.77907 0.54017 2.53614 0.54078 -1.69812 -1.08993 0.98772 3.07355 0.85927 2.93692 -1.26043 3.13675 -1.06878 1.01705 0.94683 3.05996 -1.14713 -1.04115 1.07198 -3.13512 2.98014 -1.18991 0.88618 0.98408 3.06935 -1.09615 2.93427 -1.26364 0.85404 -1.07132 1.01395 3.13163 -1.15116 0.94280 3.05540 -3.13765 -1.04370 1.06890 0.88335 2.97731 -1.19328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001549 0.000484 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.725240e-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 1 1 1 2 2 4 4 4 8 8 10 11 11 11 14 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 35 35 2 4 14 3 8 5 6 7 9 10 11 12 13 35 15 16 17 18 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 1.4583 1.5012 1.5374 1.0956 1.4527 1.1071 1.0987 1.1055 1.2278 1.3551 1.4454 1.1017 1.1018 1.5135 1.3775 1.377 1.4625 1.4634 1.5729 1.5301 1.5221 1.5298 1.5222 1.1 1.0999 1.0998 1.0975 1.1009 1.1003 1.0999 1.0998 1.1 1.1003 1.0975 1.1009 1.1011 1.1009 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 1 1 1 5 5 6 2 2 9 8 10 10 10 12 12 13 1 1 15 14 14 15 15 15 18 18 19 16 16 16 17 17 21 17 17 17 23 23 24 17 17 17 26 26 27 18 18 18 29 29 30 18 18 18 32 32 33 11 11 11 36 36 37 1 1 1 2 2 2 4 4 4 4 4 4 8 8 8 10 11 11 11 11 11 11 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 4 14 14 3 8 8 5 6 7 6 7 7 9 10 10 11 12 13 35 13 35 35 15 16 16 17 18 18 19 20 19 20 20 17 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 118.3279 119.6365 121.8231 121.656 120.4807 117.8499 110.1305 111.5089 111.328 108.6195 106.0407 109.0298 124.5799 112.0714 123.3483 115.9065 108.8057 108.8256 107.402 107.5483 112.1015 112.0803 123.3374 123.2464 113.4121 106.9287 107.0019 102.3321 106.5022 108.6527 113.2155 114.8962 110.4924 102.3341 106.5965 108.5382 113.2141 114.8786 110.5286 111.2868 108.8533 111.4427 108.1029 108.6507 108.4055 111.6919 110.4663 109.6717 108.6674 108.2238 108.0193 108.8972 111.4056 111.2815 108.375 108.2031 108.5832 109.696 111.6578 110.4647 108.2277 108.0333 108.6622 110.8747 109.7735 110.8852 108.3707 108.4978 108.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 14 14 2 2 2 14 14 14 2 2 4 4 1 1 3 3 2 9 8 8 8 10 10 10 12 12 12 13 13 13 1 16 1 15 14 14 14 14 14 14 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 16 16 16 17 17 17 22 22 22 16 16 16 17 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 4 4 4 4 4 4 14 14 14 14 8 8 8 8 10 10 11 11 11 35 35 35 35 35 35 35 35 35 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 8 3 8 5 6 7 5 6 7 15 16 15 16 9 10 9 10 11 11 12 13 35 36 37 38 36 37 38 36 37 38 17 17 18 18 18 19 20 17 21 22 16 21 22 16 21 22 16 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 91.0135 -90.3467 -94.1861 84.4537 61.2264 -178.1121 -56.0997 -113.4543 7.2071 129.2196 3.6317 -175.592 178.2445 -0.9792 -0.3658 179.8771 178.3247 -1.4324 179.526 -0.2346 -57.8998 59.0116 -179.4511 60.3112 -179.9837 -60.2826 -59.1536 60.5514 -179.7474 179.788 -60.5069 59.1942 -169.07 10.2226 -171.6553 9.0514 -23.3112 95.7409 -145.2225 -22.6446 96.4459 -144.4832 27.763 -86.5622 145.159 -86.4512 159.2235 30.9447 145.3044 30.9792 -97.2996 -62.4468 56.5933 176.1026 49.2348 168.275 -72.2157 179.7246 -61.2352 58.2741 54.251 175.3243 -65.7244 -59.6511 61.4222 -179.6266 170.7518 -68.1749 50.7764 56.3858 175.8627 -62.8027 168.1237 -72.3993 48.9352 -61.38 58.097 179.4315 -65.9528 54.0219 175.0645 -179.7721 -59.7975 61.2451 50.6151 170.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 4 8 11 17 18 19 20 21 22 35 14 9 10 15 16 3 5 6 7 12 13 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 34 479 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 38 38 38 1.00e+00 60 F Grimme-D3(BJ) -0.0651038580 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.9369999999999 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4.747193 3.707668 3.808091 4.330070 1.780642 0.000000 5.813663 6.880795 7.517727 6.441889 6.985362 5.861641 7.306583 7.397537 7.090816 8.537512 9.328510 8.832570 9.645214 4.342399 4.200933 3.386551 2.878024 2.168146 3.094723 3.357207 2.828036 1.100853 3.389349 4.117108 2.623935 3.923590 2.852915 4.240953 3.218461 2.634848 3.820156 1.781138 1.785972 0.000000 6.073620 4.701433 4.656346 6.890348 6.601104 7.915431 7.027037 3.645907 4.158700 2.385002 1.513468 2.181543 2.181339 6.896233 6.658881 8.205325 7.889348 8.907502 7.768697 8.458329 9.707608 9.990844 7.602170 7.062197 8.767083 8.638463 9.467051 7.917993 10.346387 10.430878 9.151277 10.724651 9.680889 10.589110 0.000000 6.205031 4.803496 4.607599 7.194122 7.061868 8.193959 7.320486 3.931010 4.584690 2.649891 2.165808 2.531319 3.095850 6.876601 6.454346 8.224181 7.663272 8.784207 7.635013 8.042987 9.486471 9.939380 7.625529 6.863535 8.611963 8.165313 9.058522 7.423784 10.200035 10.133748 8.867484 10.718509 9.718565 10.455289 1.101130 0.000000 6.994239 5.675882 5.716912 7.776859 7.392049 8.783344 7.968271 4.497237 4.789843 3.347721 2.151714 2.523364 2.522807 7.767855 7.496733 9.041073 8.645190 9.714535 8.367223 9.214446 10.598750 10.714453 8.173399 7.599424 9.314249 9.476454 10.181327 8.611660 11.257254 11.296351 10.094560 11.481992 10.326656 11.286046 1.100889 1.785648 0.000000 6.214311 4.811520 4.624207 6.867747 6.572283 7.940184 6.839748 3.936313 4.591655 2.649821 2.165949 3.096068 2.531459 7.223243 7.135540 8.534824 8.456110 9.351058 8.467209 9.063992 10.060983 10.489780 8.257803 7.846177 9.505508 9.145930 10.107792 8.604778 10.622557 10.845298 9.445290 11.146055 10.221444 11.153650 1.101142 1.787282 1.785562 0.000000 0.8703360 0.2234991 0.2008030 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 358 358 358 358 358 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -795.315972071063 -795.500003131293 -0.184031060231 -795.785977147638 -0.285974016344 -795.813291530237 -0.027314382599 -795.818734420314 -0.005442890077 -795.819234451548 -0.000500031234 -795.819283016672 -0.000048565124 -795.819289692932 -0.000006676260 -795.819291225788 -0.000001532856 -795.819291477156 -0.000000251368 -795.819291535328 -0.000000058172 -795.819291550345 -0.000000015017 -795.819291552804 -0.000000002459 -795.819291553011 -0.000000000207 -795.819291553074 -0.000000000062 -795.819291553 15 2.0071 7.903436518095e+02 -4.375906764434e+03 1.530133638787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684090050 LenY= 2683960009 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 2.0071 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 C C H C H H H C O O C H H B O O C C C C C C H H H H H H H H H H H H C H H H 13 13 1 13 1 1 1 13 17 17 13 1 1 11 17 17 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07813 0.07588 0.00367 0.01651 0.02007 0.00155 0.01663 0.00923 0.03299 0.00663 -0.00131 0.00151 0.00151 0.01489 0.00747 0.01610 -0.00156 0.00005 0.00110 0.00073 0.00113 0.00089 -0.00003 0.00001 0.00016 -0.00002 -0.00004 -0.00003 0.00001 0.00023 -0.00002 -0.00003 -0.00001 0.00001 0.00016 -0.00001 -0.00003 -0.00000 43.91383 42.65309 8.20737 9.28071 44.84839 3.45908 37.16808 5.18738 -9.99929 -2.00873 -0.73870 3.37465 3.38160 10.67994 -2.26459 -4.87927 -0.87736 0.02979 0.61831 0.40828 0.63597 0.49967 -0.06390 0.02107 0.35492 -0.05494 -0.08664 -0.05665 0.02947 0.51756 -0.03589 -0.06268 -0.02851 0.03150 0.09245 -0.01620 -0.05835 -0.00676 15.66955 15.21968 2.92859 3.31159 16.00302 1.23429 13.26250 1.85099 -3.56799 -0.71676 -0.26359 1.20416 1.20664 3.81087 -0.80806 -1.74104 -0.31307 0.01063 0.22063 0.14569 0.22693 0.17829 -0.02280 0.00752 0.12664 -0.01961 -0.03091 -0.02021 0.01052 0.18468 -0.01281 -0.02237 -0.01017 0.01124 0.03299 -0.00578 -0.02082 -0.00241 14.64808 14.22754 2.73768 3.09571 14.95981 1.15383 12.39794 1.73032 -3.33540 -0.67004 -0.24640 1.12566 1.12798 3.56244 -0.75539 -1.62755 -0.29266 0.00994 0.20625 0.13619 0.21214 0.16667 -0.02132 0.00703 0.11839 -0.01833 -0.02890 -0.01890 0.00983 0.17264 -0.01197 -0.02091 -0.00951 0.01051 0.03084 -0.00540 -0.01946 -0.00225 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 -0.378741 0.550104 0.004558 -0.027784 -0.006616 -0.009415 0.007334 -0.042388 0.342294 0.093044 -0.001997 -0.003390 -0.002365 0.039461 -0.068690 -0.050880 0.007313 0.007403 0.004859 0.003799 0.000628 0.003743 0.005505 0.004079 0.003322 0.002142 0.002390 0.002626 0.000453 0.001654 0.001120 0.001559 0.002849 0.002286 -0.001533 -0.001749 -0.000983 -0.000142 0.239056 -0.429836 -0.052875 -0.001515 -0.008915 0.004084 0.000798 0.063436 -0.288140 -0.068232 0.006260 0.006739 0.005136 -0.017142 0.057741 0.051468 -0.004397 -0.003513 -0.002224 -0.002663 0.001052 -0.001989 -0.002759 -0.001099 -0.001561 -0.001846 -0.001321 -0.001884 0.001931 -0.000246 0.000729 -0.000483 -0.001924 -0.001045 0.002874 0.001992 0.002047 0.001488 0.139685 -0.120268 0.048317 0.029299 0.015531 0.005331 -0.008132 -0.021048 -0.054154 -0.024812 -0.004263 -0.003349 -0.002771 -0.022319 0.010948 -0.000588 -0.002917 -0.003890 -0.002634 -0.001136 -0.001680 -0.001754 -0.002746 -0.002980 -0.001761 -0.000296 -0.001069 -0.000742 -0.002384 -0.001407 -0.001849 -0.001076 -0.000925 -0.001240 -0.001341 -0.000243 -0.001064 -0.001345 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 -0.233399 -0.162291 -0.016611 -0.027784 0.000804 0.000411 -0.015511 0.003443 -0.103733 -0.022982 0.002523 -0.000471 0.004088 0.014922 -0.013109 -0.033338 0.000548 0.005688 -0.002843 0.000529 0.004148 0.002232 -0.002385 -0.002866 -0.000655 0.001402 0.000518 -0.000521 0.003246 0.002054 0.004346 0.001998 0.000791 0.001030 0.002253 0.001173 0.001154 0.002543 -0.215486 0.581791 -0.032675 0.030216 0.015585 0.000857 0.007106 -0.014748 0.401939 0.115716 0.001090 -0.000633 0.000139 0.002983 -0.007836 -0.044839 0.001187 0.001166 -0.001902 0.003154 0.001504 -0.002446 -0.002943 0.000356 -0.000493 0.002901 0.001145 0.002458 0.000155 0.000845 0.002279 -0.001467 -0.002448 -0.000555 -0.001140 -0.000785 -0.000363 -0.001197 0.662149 -0.106267 0.017503 -0.035160 -0.003368 -0.016763 -0.010386 0.028475 -0.066430 -0.029668 -0.002265 -0.001800 0.001024 0.027891 0.117471 0.112253 -0.000276 0.000150 0.001619 0.000057 0.002841 -0.000845 0.000920 -0.000195 0.000100 0.000892 0.000106 -0.000389 0.000150 0.000580 0.002429 -0.000948 -0.000273 -0.000194 -0.002200 -0.002609 -0.000957 -0.001529 -0.0388 -0.6864 0.7262 0.971 0.1456 0.1895 -0.2358 0.7125 0.6609 -0.4747 -0.4558 0.9305 -63.696 -61.162 124.859 -22.728 -21.824 44.553 -21.247 -20.402 41.648 1 C 13 -0.2544 0.7197 0.646 0.4493 0.6795 -0.5801 0.8564 -0.1426 0.4963 -0.4678 -0.4464 0.9143 -62.779 -59.907 122.686 -22.401 -21.376 43.777 -20.941 -19.983 40.924 2 C 13 0.2077 0.9734 -0.0963 0.8549 -0.1328 0.5015 -0.4753 0.1865 0.8598 -0.0582 -0.012 0.0702 -31.026 -6.417 37.443 -11.071 -2.29 13.361 -10.349 -2.14 12.49 3 H 1 0.8902 0.428 -0.1564 -0.2412 0.7338 0.635 0.3866 -0.5276 0.7565 -0.0465 -0.0228 0.0693 -6.233 -3.061 9.294 -2.224 -1.092 3.316 -2.079 -1.021 3.1 4 C 13 0.827 -0.3341 -0.4522 0.333 0.9391 -0.085 0.453 -0.0803 0.8879 -0.0155 -0.0083 0.0238 -8.25 -4.442 12.692 -2.944 -1.585 4.529 -2.752 -1.482 4.234 5 H 1 -0.2917 0.6868 0.6657 0.9564 0.2173 0.195 0.0107 -0.6936 0.7203 -0.0123 -0.0091 0.0215 -6.583 -4.88 11.464 -2.349 -1.741 4.091 -2.196 -1.628 3.824 6 H 1 0.2324 0.6677 0.7072 0.6701 0.4171 -0.614 0.705 -0.6166 0.3505 -0.0156 -0.0088 0.0244 -8.325 -4.712 13.037 -2.97 -1.681 4.652 -2.777 -1.572 4.349 7 H 1 0.8325 -0.1554 0.5318 -0.554 -0.2492 0.7944 -0.0091 0.9559 0.2935 -0.0525 -0.0197 0.0721 -7.039 -2.643 9.681 -2.512 -0.943 3.455 -2.348 -0.881 3.229 8 C 13 -0.2237 0.7936 0.5658 -0.4923 -0.593 0.6372 0.8412 -0.136 0.5234 -0.3063 -0.3029 0.6091 22.161 21.916 -44.077 7.907 7.82 -15.728 7.392 7.31 -14.702 9 O 17 -0.4274 0.4162 0.8025 0.3355 0.8974 -0.2867 0.8395 -0.1467 0.5232 -0.1018 -0.0673 0.1692 7.369 4.873 -12.241 2.629 1.739 -4.368 2.458 1.625 -4.083 10 O 17 -0.4499 0.2604 0.8543 0.8601 -0.1314 0.493 0.2406 0.9565 -0.1649 -0.0055 -0.0018 0.0073 -0.742 -0.236 0.978 -0.265 -0.084 0.349 -0.247 -0.079 0.326 11 C 13 0.6397 0.1509 0.7536 0.7679 -0.0819 -0.6354 -0.0342 0.9851 -0.1683 -0.0042 -0.0028 0.0071 -2.266 -1.503 3.768 -0.808 -0.536 1.345 -0.756 -0.501 1.257 12 H 1 0.8885 -0.4106 0.2051 -0.2284 -0.008 0.9735 0.3981 0.9118 0.1009 -0.0042 -0.0028 0.007 -2.253 -1.501 3.753 -0.804 -0.535 1.339 -0.751 -0.501 1.252 13 H 1 0.092 -0.6863 0.7215 -0.3321 0.662 0.6719 0.9387 0.3014 0.167 -0.0485 0.0037 0.0448 -8.298 0.631 7.668 -2.961 0.225 2.736 -2.768 0.21 2.558 14 B 11 -0.1388 -0.6349 0.76 0.988 -0.0366 0.1498 -0.0673 0.7717 0.6324 -0.0858 -0.0694 0.1551 6.205 5.021 -11.226 2.214 1.792 -4.006 2.07 1.675 -3.745 15 O 17 0.3987 -0.4965 0.771 0.881 0.441 -0.1716 -0.2548 0.7477 0.6133 -0.0961 -0.0588 0.1549 6.951 4.257 -11.208 2.48 1.519 -3.999 2.319 1.42 -3.739 16 O 17 -0.0673 0.9731 0.2204 -0.0997 -0.2264 0.9689 0.9927 0.0432 0.1123 -0.0045 -0.003 0.0075 -0.603 -0.399 1.003 -0.215 -0.142 0.358 -0.201 -0.133 0.334 17 C 13 -0.3976 0.9041 0.1565 -0.0129 -0.176 0.9843 0.9175 0.3894 0.0816 -0.006 -0.0039 0.0099 -0.804 -0.528 1.331 -0.287 -0.188 0.475 -0.268 -0.176 0.444 18 C 13 0.082 0.7198 -0.6893 0.4167 0.6035 0.6798 0.9054 -0.343 -0.2504 -0.0041 -0.0024 0.0065 -0.55 -0.317 0.867 -0.196 -0.113 0.309 -0.183 -0.106 0.289 19 C 13 -0.3401 0.7271 0.5965 0.2798 0.6838 -0.6739 0.8978 0.0623 0.436 -0.0029 -0.0025 0.0054 -0.384 -0.336 0.72 -0.137 -0.12 0.257 -0.128 -0.112 0.24 20 C 13 -0.4371 0.6906 -0.5762 -0.6555 0.1941 0.7298 0.6159 0.6967 0.3679 -0.0039 -0.0023 0.0062 -0.529 -0.305 0.834 -0.189 -0.109 0.298 -0.177 -0.102 0.278 21 C 13 -0.3032 0.9509 0.0623 0.3409 0.0472 0.9389 0.8899 0.3059 -0.3385 -0.0028 -0.0027 0.0054 -0.37 -0.36 0.73 -0.132 -0.129 0.26 -0.123 -0.12 0.244 22 C 13 0.1871 -0.3874 0.9027 0.3417 0.8872 0.3099 0.921 -0.2505 -0.2984 -0.0038 -0.0034 0.0071 -2.001 -1.791 3.792 -0.714 -0.639 1.353 -0.668 -0.597 1.265 23 H 1 -0.0228 0.0676 0.9975 0.408 0.9115 -0.0524 0.9127 -0.4058 0.0484 -0.003 -0.0024 0.0054 -1.601 -1.265 2.866 -0.571 -0.451 1.023 -0.534 -0.422 0.956 24 H 1 0.0666 -0.211 0.9752 0.1477 0.9687 0.1995 0.9868 -0.1308 -0.0957 -0.0018 -0.0016 0.0035 -0.969 -0.875 1.844 -0.346 -0.312 0.658 -0.323 -0.292 0.615 25 H 1 -0.4182 0.8831 0.2128 -0.4181 -0.3951 0.818 0.8064 0.2531 0.5344 -0.0023 -0.0022 0.0045 -1.224 -1.179 2.403 -0.437 -0.421 0.858 -0.408 -0.393 0.802 26 H 1 -0.3016 0.6032 0.7384 0.0782 0.7875 -0.6114 0.9502 0.1267 0.2847 -0.0014 -0.0014 0.0028 -0.773 -0.721 1.495 -0.276 -0.257 0.533 -0.258 -0.241 0.499 27 H 1 -0.3358 0.5522 0.7631 0.3398 0.8266 -0.4487 0.8785 -0.1086 0.4652 -0.0021 -0.0019 0.004 -1.123 -1.007 2.13 -0.401 -0.359 0.76 -0.375 -0.336 0.71 28 H 1 -0.103 0.0428 0.9938 0.775 -0.6228 0.1071 0.6235 0.7812 0.031 -0.0024 -0.0021 0.0045 -1.277 -1.139 2.416 -0.456 -0.406 0.862 -0.426 -0.38 0.806 29 H 1 0.0183 -0.4055 0.9139 -0.5698 0.7469 0.3428 0.8216 0.5271 0.2174 -0.0016 -0.0015 0.0032 -0.879 -0.826 1.705 -0.314 -0.295 0.608 -0.293 -0.275 0.569 30 H 1 -0.5109 0.7573 -0.4068 -0.5413 0.0842 0.8366 0.6678 0.6476 0.3669 -0.0035 -0.0031 0.0066 -1.872 -1.643 3.514 -0.668 -0.586 1.254 -0.624 -0.548 1.172 31 H 1 -0.0084 0.6007 0.7994 -0.6074 0.632 -0.4813 0.7944 0.4896 -0.3596 -0.0018 -0.0017 0.0035 -0.946 -0.897 1.843 -0.337 -0.32 0.658 -0.315 -0.299 0.615 32 H 1 0.4347 -0.5388 0.7216 0.1371 0.8315 0.5383 0.8901 0.1351 -0.4353 -0.0022 -0.002 0.0042 -1.171 -1.051 2.223 -0.418 -0.375 0.793 -0.391 -0.351 0.741 33 H 1 -0.113 0.7509 0.6506 0.2882 -0.6019 0.7447 0.9509 0.2717 -0.1484 -0.0014 -0.0013 0.0027 -0.73 -0.693 1.423 -0.26 -0.247 0.508 -0.243 -0.231 0.475 34 H 1 0.8425 -0.1373 0.521 -0.3924 0.5063 0.7679 0.3692 0.8513 -0.3727 -0.0026 -0.0022 0.0048 -0.35 -0.296 0.646 -0.125 -0.106 0.231 -0.117 -0.099 0.216 35 C 13 0.9691 -0.1567 0.1903 -0.0705 0.5637 0.823 0.2362 0.811 -0.5353 -0.0021 -0.002 0.0041 -1.117 -1.047 2.164 -0.398 -0.374 0.772 -0.372 -0.349 0.722 36 H 1 0.8356 -0.1318 0.5333 -0.4529 0.3842 0.8045 0.311 0.9138 -0.2614 -0.0014 -0.0013 0.0027 -0.745 -0.703 1.448 -0.266 -0.251 0.517 -0.249 -0.234 0.483 37 H 1 (Enter /mnt/data/applications/G16/g16/l716.exe) PT2444.700S 2026-08-18T12:56:06.000 -10.24940 -10.24900 -10.24209 -10.22376 -10.20158 -10.19216 -10.18527 -10.18184 -10.18178 -10.18063 -10.18013 -6.78028 -1.10069 -1.06258 -1.01450 -0.99564 -0.82053 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1.93558 1.93685 1.94459 1.95018 1.99530 2.00020 2.00595 2.01626 2.02087 2.02975 2.03828 2.05730 2.07926 2.08778 2.09164 2.12474 2.13394 2.15316 2.17331 2.18341 2.18937 2.20472 2.22219 2.23180 2.23525 2.28101 2.28668 2.29312 2.32151 2.32427 2.33826 2.35339 2.36515 2.38600 2.40583 2.41116 2.41748 2.41863 2.42235 2.43700 2.44615 2.45745 2.45926 2.46945 2.48128 2.48875 2.49680 2.50721 2.52721 2.53648 2.54174 2.54397 2.55688 2.56129 2.59377 2.59648 2.62748 2.64186 2.71820 2.87877 2.88483 2.89355 2.91021 2.97922 2.99864 3.01430 3.04828 3.15478 3.16215 3.18169 3.23994 3.35302 3.36557 3.43115 3.43684 3.48432 3.54482 -19.17987 -19.14370 -19.14312 -19.12647 -10.31228 -10.24939 -10.24905 -10.24211 -10.21259 -10.19183 -10.19002 -10.18527 -10.18181 -10.18176 -10.18059 -10.18009 -6.77955 -1.09711 -1.06051 -1.00781 -0.99315 -0.81046 -0.78965 -0.76720 -0.75311 -0.70706 -0.70575 -0.67963 -0.64055 -0.62141 -0.58285 -0.55573 -0.55169 -0.52557 -0.49672 -0.48710 -0.47812 -0.46598 -0.46042 -0.44822 -0.43981 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0.78912 0.80152 0.82602 0.83714 0.85214 0.86834 0.88798 0.89452 0.89920 0.90752 0.92040 0.93231 0.97278 0.98787 1.00694 1.01576 1.03141 1.05210 1.05698 1.06942 1.07521 1.12131 1.13405 1.15154 1.17030 1.17964 1.19935 1.20281 1.22308 1.23048 1.23926 1.24287 1.25398 1.26740 1.27916 1.29496 1.31178 1.33392 1.33605 1.35014 1.35977 1.36309 1.36650 1.38467 1.39690 1.40398 1.41293 1.41519 1.41593 1.42022 1.42652 1.44486 1.44878 1.46896 1.48757 1.50948 1.51935 1.53445 1.53779 1.55487 1.56835 1.57523 1.58551 1.59631 1.60496 1.60605 1.61100 1.61387 1.61961 1.63175 1.63759 1.63922 1.64594 1.64984 1.66281 1.67202 1.67850 1.68516 1.69017 1.69535 1.69860 1.70911 1.72136 1.72466 1.72623 1.73272 1.74339 1.75084 1.76621 1.77003 1.78526 1.78877 1.79669 1.80860 1.81948 1.84104 1.84593 1.85442 1.85856 1.87200 1.89848 1.90994 1.92443 1.93720 1.93757 1.94985 1.95959 1.99707 2.00132 2.00802 2.02059 2.02755 2.03421 2.04187 2.05792 2.07969 2.08997 2.09921 2.12897 2.13751 2.15939 2.18312 2.18507 2.19014 2.20636 2.23059 2.23286 2.23690 2.28142 2.29235 2.29848 2.32212 2.32591 2.33938 2.35822 2.36626 2.39027 2.40623 2.41292 2.41774 2.42149 2.42451 2.43839 2.45109 2.45815 2.45979 2.47287 2.48137 2.48903 2.49695 2.50783 2.53152 2.53839 2.54538 2.54935 2.55736 2.56333 2.59574 2.59828 2.62990 2.65076 2.72932 2.88255 2.88869 2.89938 2.91472 2.98222 3.00225 3.01711 3.05127 3.16348 3.16515 3.18379 3.24290 3.35388 3.36895 3.43307 3.43929 3.48809 3.54763 -4.66679897e-01 -3.54647341e-01 -6.96887215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1862 -0.9014 -1.7713 2.3145 -79.2307 -95.9010 -106.5655 7.6520 3.3609 -5.6978 14.6684 -2.0019 -12.6664 7.6520 3.3609 -5.6978 655.3142 -358.5979 -80.2624 297.1400 -156.8694 -26.3810 285.0585 -156.0630 -53.1883 7.6358 -6989.8180 -3817.3335 -842.3491 74.1333 282.4204 146.1613 60.8694 316.9520 184.1208 -2084.9309 -1506.5954 -916.1820 59.9543 139.2076 27.7943 0 -795.8192916 2.0071 0. 2.000028 7.208E-9 3.793E-6 10.9055781,-1.4883856,-9.4171925,5.6890501,2.4987743,-4.2361975 C01 [X(C12H21B1O4)] -0.4666799 -0.3546473 -0.6968872 0.000007308 -0.000000342 0.000002844 -0.000003205 -0.000008102 0.000000937 -0.000002427 0.000000150 -0.000001160 -0.000008193 -0.000003596 -0.000013957 0.000002878 -0.000001217 0.000001727 0.000003122 0.000001378 -0.000001552 0.000001601 0.000002722 -0.000000487 0.000008588 -0.000002974 -0.000010672 -0.000006731 0.000002739 0.000006313 -0.000002958 -0.000007032 0.000001823 -0.000004439 0.000006016 0.000001326 0.000000196 0.000000343 0.000001509 0.000002208 -0.000000548 0.000002408 0.000011891 0.000007636 0.000001731 -0.000004513 0.000006647 -0.000007902 -0.000001501 -0.000005764 0.000006573 0.000002326 -0.000004483 0.000001242 -0.000006613 0.000000651 -0.000000835 0.000005768 0.000002416 0.000006218 -0.000002096 0.000004776 -0.000002611 0.000000498 -0.000001782 0.000000187 0.000004857 0.000004650 -0.000001194 -0.000001260 -0.000002095 -0.000001091 -0.000000344 0.000000141 0.000001730 -0.000001017 -0.000000961 0.000002316 -0.000000732 0.000002491 0.000001487 -0.000001512 0.000001045 0.000001234 -0.000001681 -0.000002728 0.000003358 0.000000447 -0.000000522 -0.000001232 -0.000001718 0.000000847 -0.000000976 -0.000000699 0.000001110 -0.000002074 0.000000106 -0.000003300 0.000000812 0.000001775 -0.000003129 -0.000000456 0.000000228 -0.000001221 0.000000435 0.000002129 0.000002947 -0.000000862 -0.000001292 0.000001336 0.000000354 -0.000000837 -0.000001343 0.000000717 -0.000002159 0.000001097 -0.000000222 218.9369999999999 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.2831,.5983,.6766;-.6177,1.6122,-.1333;-.1142,1.3585,-1.0727;-.4891,-.0917,1.7477;-.1349,.6453,2.494;-1.0877,-.8544,2.2647;.4188,-.5664,1.3325;-.6305,3.0063,.2748;-1.1824,3.4315,1.2859;.0387,3.7984,-.5976;.0688,5.2073,-.2762;-.9664,5.5768,-.2015;.5398,5.3367,.7114;-2.7899,.351,.498;-3.5552,.9927,-.4507;-3.5097,-.5231,1.2817;-4.9537,.6994,-.1394;-4.8415,-.6351,.6856;-5.4712,1.8781,.6878;-5.7289,.5829,-1.4441;-4.8231,-1.8873,-.1929;-5.862,-.7836,1.8053;-4.9227,1.9714,1.6367;-5.3241,2.8057,.1154;-6.5432,1.7734,.91;-5.2722,-.1482,-2.1234;-6.769,.2801,-1.2482;-5.7484,1.559,-1.9518;-4.5314,-2.7505,.4232;-5.814,-2.089,-.6252;-4.0964,-1.7892,-1.0128;-5.7045,-1.7399,2.3262;-5.7767,.0263,2.5411;-6.8843,-.7823,1.397;.8447,5.9051,-1.3724;.3593,5.7601,-2.3501;.8921,6.9854,-1.1655;1.8738,5.518,-1.4325; Gaussian 16 GINC-KIMIK2195 ASOLE Title Card Required AM64L-G16RevA.03 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBas 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 0 218.9369999999999 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.2831,.5983,.6766;-.6177,1.6122,-.1333;-.1142,1.3585,-1.0727;-.4891,-.0917,1.7477;-.1349,.6453,2.494;-1.0877,-.8544,2.2647;.4188,-.5664,1.3325;-.6305,3.0063,.2748;-1.1824,3.4315,1.2859;.0387,3.7984,-.5976;.0688,5.2073,-.2762;-.9664,5.5768,-.2015;.5398,5.3367,.7114;-2.7899,.351,.498;-3.5552,.9927,-.4507;-3.5097,-.5231,1.2817;-4.9537,.6994,-.1394;-4.8415,-.6351,.6856;-5.4712,1.8781,.6878;-5.7289,.5829,-1.4441;-4.8231,-1.8873,-.1929;-5.862,-.7836,1.8053;-4.9227,1.9714,1.6367;-5.3241,2.8057,.1154;-6.5432,1.7734,.91;-5.2722,-.1482,-2.1234;-6.769,.2801,-1.2482;-5.7484,1.559,-1.9518;-4.5314,-2.7505,.4232;-5.814,-2.089,-.6252;-4.0964,-1.7892,-1.0128;-5.7045,-1.7399,2.3262;-5.7767,.0263,2.5411;-6.8843,-.7823,1.397;.8447,5.9051,-1.3724;.3593,5.7601,-2.3501;.8921,6.9854,-1.1655;1.8738,5.518,-1.4325; Title Card Required 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 12 12 1 12 1 1 1 12 16 16 12 1 1 11 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 1 1 1 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "alkene_triplet.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 1 1 1 2 2 4 4 4 8 8 10 11 11 11 14 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 35 35 2 4 14 3 8 5 6 7 9 10 11 12 13 35 15 16 17 18 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 1.4583 1.5012 1.5374 1.0956 1.4527 1.1071 1.0987 1.1055 1.2278 1.3551 1.4454 1.1017 1.1018 1.5135 1.3775 1.377 1.4625 1.4634 1.5729 1.5301 1.5221 1.5298 1.5222 1.1 1.0999 1.0998 1.0975 1.1009 1.1003 1.0999 1.0998 1.1 1.1003 1.0975 1.1009 1.1011 1.1009 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 1 1 1 5 5 6 2 2 9 8 10 10 10 12 12 13 1 1 15 14 14 15 15 15 18 18 19 16 16 16 17 17 21 17 17 17 23 23 24 17 17 17 26 26 27 18 18 18 29 29 30 18 18 18 32 32 33 11 11 11 36 36 37 1 1 1 2 2 2 4 4 4 4 4 4 8 8 8 10 11 11 11 11 11 11 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 4 14 14 3 8 8 5 6 7 6 7 7 9 10 10 11 12 13 35 13 35 35 15 16 16 17 18 18 19 20 19 20 20 17 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 118.3279 119.6365 121.8231 121.656 120.4807 117.8499 110.1305 111.5089 111.328 108.6195 106.0407 109.0298 124.5799 112.0714 123.3483 115.9065 108.8057 108.8256 107.402 107.5483 112.1015 112.0803 123.3374 123.2464 113.4121 106.9287 107.0019 102.3321 106.5022 108.6527 113.2155 114.8962 110.4924 102.3341 106.5965 108.5382 113.2141 114.8786 110.5286 111.2868 108.8533 111.4427 108.1029 108.6507 108.4055 111.6919 110.4663 109.6717 108.6674 108.2238 108.0193 108.8972 111.4056 111.2815 108.375 108.2031 108.5832 109.696 111.6578 110.4647 108.2277 108.0333 108.6622 110.8747 109.7735 110.8852 108.3707 108.4978 108.3622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 14 14 2 2 2 14 14 14 2 2 4 4 1 1 3 3 2 9 8 8 8 10 10 10 12 12 12 13 13 13 1 16 1 15 14 14 14 14 14 14 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 16 16 16 17 17 17 22 22 22 16 16 16 17 17 17 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 4 4 4 4 4 4 14 14 14 14 8 8 8 8 10 10 11 11 11 35 35 35 35 35 35 35 35 35 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 8 3 8 5 6 7 5 6 7 15 16 15 16 9 10 9 10 11 11 12 13 35 36 37 38 36 37 38 36 37 38 17 17 18 18 18 19 20 17 21 22 16 21 22 16 21 22 16 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 91.0135 -90.3467 -94.1861 84.4537 61.2264 -178.1121 -56.0997 -113.4543 7.2071 129.2196 3.6317 -175.592 178.2445 -0.9792 -0.3658 179.8771 178.3247 -1.4324 179.526 -0.2346 -57.8998 59.0116 -179.4511 60.3112 -179.9837 -60.2826 -59.1536 60.5514 -179.7474 179.788 -60.5069 59.1942 -169.07 10.2226 -171.6553 9.0514 -23.3112 95.7409 -145.2225 -22.6446 96.4459 -144.4832 27.763 -86.5622 145.159 -86.4512 159.2235 30.9447 145.3044 30.9792 -97.2996 -62.4468 56.5933 176.1026 49.2348 168.275 -72.2157 179.7246 -61.2352 58.2741 54.251 175.3243 -65.7244 -59.6511 61.4222 -179.6266 170.7518 -68.1749 50.7764 56.3858 175.8627 -62.8027 168.1237 -72.3993 48.9352 -61.38 58.097 179.4315 -65.9528 54.0219 175.0645 -179.7721 -59.7975 61.2451 50.6151 170.5898 -68.3676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00229 0.00262 0.00280 0.00282 0.00387 0.00431 0.00464 0.00610 0.00634 0.00768 0.00822 0.01096 0.01297 0.01773 0.02743 0.03304 0.03995 0.04175 0.04194 0.04227 0.04267 0.04324 0.04333 0.04368 0.04376 0.04441 0.04550 0.04558 0.05251 0.05477 0.05975 0.06053 0.06440 0.07026 0.07532 0.09099 0.09287 0.09490 0.09510 0.09815 0.11557 0.11815 0.11876 0.11900 0.11988 0.12130 0.12200 0.12414 0.12709 0.12814 0.13164 0.13265 0.13348 0.13987 0.14046 0.14497 0.14651 0.14663 0.15051 0.15565 0.15756 0.16286 0.18439 0.18776 0.19151 0.20767 0.22940 0.23353 0.23661 0.25267 0.25574 0.27690 0.28403 0.28635 0.29065 0.30063 0.30821 0.31250 0.32215 0.32659 0.32760 0.32885 0.33046 0.33444 0.33724 0.33773 0.33792 0.33868 0.33958 0.33963 0.34023 0.34032 0.34097 0.34229 0.34314 0.34421 0.34486 0.34520 0.34759 0.34898 0.34956 0.35411 0.35673 0.37837 0.38480 0.45440 0.78283 Angle between quadratic step and forces= 73.12 degrees. 1 2 0.00091596 0.00000032 0.00000016 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 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 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 2.75580 2.83693 2.90531 2.07046 2.74518 2.09207 2.07626 2.08912 2.32028 2.56079 2.73140 2.08197 2.08211 2.86004 2.60306 2.60224 2.76371 2.76552 2.97244 2.89140 2.87644 2.89084 2.87660 2.07862 2.07856 2.07824 2.07403 2.08034 2.07924 2.07857 2.07831 2.07861 2.07925 2.07404 2.08031 2.08083 2.08038 2.08086 2.06521 2.08805 2.12621 2.12330 2.10278 2.05687 1.92214 1.94620 1.94304 1.89577 1.85076 1.90293 2.17433 1.95601 2.15283 2.02295 1.89902 1.89937 1.87452 1.87707 1.95654 1.95617 2.15264 2.15106 1.97941 1.86626 1.86754 1.78603 1.85881 1.89635 1.97598 2.00532 1.92846 1.78607 1.86046 1.89435 1.97596 2.00501 1.92909 1.94232 1.89985 1.94504 1.88675 1.89631 1.89203 1.94939 1.92800 1.91413 1.89660 1.88886 1.88529 1.90062 1.94440 1.94223 1.89150 1.88850 1.89513 1.91456 1.94880 1.92797 1.88893 1.88554 1.89651 1.93513 1.91591 1.93531 1.89143 1.89364 1.89128 1.58849 -1.57685 -1.64386 1.47400 1.06860 -3.10864 -0.97912 -1.98015 0.12579 2.25531 0.06339 -3.06466 3.11095 -0.01709 -0.00638 3.13945 3.11235 -0.02500 3.13332 -0.00409 -1.01054 1.02995 -3.13201 1.05263 -3.14131 -1.05213 -1.03243 1.05682 -3.13718 3.13789 -1.05604 1.03313 -2.95083 0.17842 -2.99595 0.15798 -0.40686 1.67099 -2.53461 -0.39522 1.68330 -2.52171 0.48456 -1.51080 2.53350 -1.50886 2.77898 0.54009 2.53604 0.54069 -1.69820 -1.08990 0.98774 3.07357 0.85931 2.93695 -1.26040 3.13679 -1.06876 1.01708 0.94686 3.05999 -1.14711 -1.04111 1.07202 -3.13508 2.98018 -1.18988 0.88621 0.98412 3.06938 -1.09611 2.93431 -1.26361 0.85408 -1.07128 1.01398 3.13167 -1.15109 0.94286 3.05545 -3.13762 -1.04366 1.06893 0.88340 2.97735 -1.19324 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00008 -0.00015 0.00005 0.00001 -0.00004 0.00002 -0.00000 0.00002 0.00005 -0.00008 -0.00005 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00000 -0.00004 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00049 -0.00044 -0.00082 0.00063 0.00054 0.00066 0.00098 0.00089 0.00101 -0.00017 -0.00008 -0.00050 -0.00042 -0.00001 0.00009 -0.00037 -0.00028 -0.00010 -0.00001 0.00029 0.00029 0.00027 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00023 0.00015 -0.00013 -0.00005 -0.00018 -0.00021 -0.00020 -0.00006 -0.00007 -0.00005 0.00015 0.00015 0.00013 0.00018 0.00018 0.00016 0.00017 0.00017 0.00016 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00012 -0.00012 -0.00011 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00002 -0.00005 -0.00002 -0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00008 -0.00015 0.00005 0.00001 -0.00004 0.00002 -0.00000 0.00002 0.00005 -0.00008 -0.00005 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00000 -0.00004 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00049 -0.00044 -0.00082 0.00063 0.00054 0.00066 0.00098 0.00089 0.00101 -0.00017 -0.00008 -0.00050 -0.00042 -0.00001 0.00009 -0.00037 -0.00028 -0.00010 -0.00001 0.00029 0.00029 0.00027 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00023 0.00015 -0.00013 -0.00005 -0.00018 -0.00021 -0.00020 -0.00006 -0.00007 -0.00005 0.00015 0.00015 0.00013 0.00018 0.00018 0.00016 0.00017 0.00017 0.00016 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00012 -0.00012 -0.00011 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 2.75578 2.83689 2.90530 2.07045 2.74519 2.09210 2.07625 2.08910 2.32030 2.56077 2.73143 2.08196 2.08212 2.86005 2.60309 2.60226 2.76371 2.76554 2.97240 2.89142 2.87644 2.89084 2.87658 2.07861 2.07856 2.07824 2.07403 2.08034 2.07923 2.07857 2.07832 2.07861 2.07925 2.07404 2.08031 2.08083 2.08037 2.08085 2.06529 2.08790 2.12626 2.12331 2.10274 2.05689 1.92214 1.94622 1.94309 1.89569 1.85071 1.90298 2.17431 1.95604 2.15283 2.02295 1.89902 1.89935 1.87451 1.87708 1.95655 1.95617 2.15261 2.15110 1.97941 1.86622 1.86752 1.78603 1.85880 1.89636 1.97596 2.00533 1.92847 1.78605 1.86047 1.89435 1.97595 2.00501 1.92910 1.94231 1.89985 1.94504 1.88676 1.89631 1.89204 1.94937 1.92800 1.91414 1.89661 1.88886 1.88529 1.90062 1.94438 1.94223 1.89151 1.88851 1.89513 1.91457 1.94879 1.92797 1.88893 1.88552 1.89652 1.93513 1.91591 1.93531 1.89143 1.89364 1.89128 1.58837 -1.57734 -1.64430 1.47317 1.06923 -3.10810 -0.97846 -1.97917 0.12668 2.25631 0.06322 -3.06474 3.11045 -0.01751 -0.00639 3.13953 3.11198 -0.02528 3.13322 -0.00411 -1.01026 1.03024 -3.13174 1.05265 -3.14128 -1.05210 -1.03241 1.05684 -3.13716 3.13789 -1.05605 1.03314 -2.95060 0.17856 -2.99608 0.15792 -0.40703 1.67078 -2.53481 -0.39528 1.68323 -2.52176 0.48471 -1.51065 2.53364 -1.50868 2.77915 0.54025 2.53621 0.54086 -1.69804 -1.08996 0.98769 3.07353 0.85923 2.93688 -1.26047 3.13672 -1.06882 1.01701 0.94679 3.05991 -1.14718 -1.04120 1.07193 -3.13516 2.98011 -1.18995 0.88614 0.98406 3.06933 -1.09619 2.93424 -1.26368 0.85399 -1.07135 1.01392 3.13158 -1.15122 0.94274 3.05534 -3.13771 -1.04375 1.06884 0.88330 2.97726 -1.19333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003459 0.000916 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.196247e-08 Grimme-D3(BJ) -0.0651038580 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.458305 0.000000 2.236999 1.095639 0.000000 1.501240 2.541273 3.193496 0.000000 2.150191 2.840853 3.637347 1.107077 0.000000 2.161109 3.472052 4.120975 1.098707 1.791507 0.000000 2.164055 2.823003 3.126385 1.105516 1.767528 1.794829 0.000000 2.527080 1.452689 2.190389 3.433280 3.277898 4.367365 3.870966 0.000000 2.899726 2.375405 3.316807 3.620352 3.212391 4.397258 4.306916 1.227838 0.000000 3.689405 2.329388 2.490477 4.573030 4.419317 5.577662 4.787689 1.355112 2.274477 0.000000 4.896825 3.662869 3.934652 5.699800 5.341123 6.673703 6.003906 2.374236 2.675705 1.445394 0.000000 5.065265 3.980459 4.390824 6.013260 5.681229 6.888897 6.481605 2.635703 2.619396 2.080780 1.101730 0.000000 5.077111 3.990648 4.408749 5.621461 5.063818 6.587227 5.936980 2.644009 2.631754 2.081089 1.101805 1.777578 0.000000 1.537425 2.589919 3.262122 2.655457 3.334623 2.733449 3.440055 3.429897 3.562940 4.591995 5.688249 5.578866 5.999226 0.000000 2.566877 3.018799 3.515778 3.925515 4.526589 4.107753 4.626359 3.624247 3.820133 4.561736 5.561192 5.270448 6.081948 1.377481 0.000000 2.565404 3.863289 4.540104 3.086538 3.771402 2.634744 3.929027 4.664822 4.588547 5.899002 6.933289 6.773225 7.145707 1.377046 2.302414 0.000000 3.761586 4.431021 4.972530 4.911135 5.491617 4.810381 5.712490 4.917714 4.870113 5.893873 6.750238 6.300078 7.239286 2.282442 1.462493 2.366279 0.000000 3.766117 4.853992 5.423380 4.512898 5.202052 4.078300 5.300359 5.582276 5.503310 6.717075 7.692238 7.375023 8.038796 2.283957 2.365520 1.463448 1.572946 0.000000 4.379308 4.929598 5.662713 5.461173 5.766947 5.400756 6.409632 4.987614 4.600486 5.974840 6.534915 5.896132 6.935086 3.091488 2.398173 3.156897 1.530065 2.590881 0.000000 4.925744 5.376031 5.680124 6.172355 6.841407 6.112433 6.842857 5.900990 6.019752 6.657378 7.507481 7.011680 8.157294 3.530300 2.424825 3.684910 1.522144 2.609008 2.507727 0.000000 4.412006 5.471308 5.786394 5.076723 5.967603 4.589083 5.616822 6.461021 6.612936 7.491874 8.618099 8.401597 9.042419 3.101756 3.157306 2.400159 2.590611 1.529766 3.920961 2.913471 0.000000 4.914250 6.082771 6.775544 5.417498 5.942637 4.796860 6.302295 6.638881 6.319409 7.847719 8.683218 8.273339 8.924018 3.526165 3.683246 2.423925 2.608826 1.522232 2.913075 3.527602 2.508103 0.000000 4.006780 4.668494 5.553209 4.891368 5.041471 4.804898 5.921585 4.620554 4.030519 5.739854 6.248714 5.659547 6.482411 2.910548 2.680543 2.888795 2.184720 2.775772 1.099961 3.474023 4.271639 2.915535 0.000000 4.638745 4.861739 5.536163 5.868297 6.103511 5.996961 6.770096 4.700661 4.349183 5.500312 5.916494 5.173854 6.414610 3.548873 2.595535 3.966586 2.153748 3.521027 1.099929 2.745293 4.729801 4.003552 1.780908 0.000000 5.394813 6.018741 6.740509 6.389977 6.696800 6.205074 7.356802 6.073204 5.623906 7.049421 7.544368 6.841153 7.931321 4.034843 3.374785 3.822868 2.186517 2.957541 1.099757 2.760785 4.192386 2.793537 1.786923 1.784147 0.000000 4.930549 5.359442 5.475260 6.153571 6.952799 6.104437 6.671246 6.103130 6.415868 6.790352 7.785863 7.416767 8.479362 3.644506 2.654734 3.852553 2.180928 2.883285 3.471032 1.097528 2.636909 4.023270 4.330457 3.706811 3.809106 0.000000 5.822494 6.391845 6.743857 6.967811 7.625487 6.775301 7.683818 6.887206 6.896554 7.690652 8.483972 7.925915 9.100998 4.345932 3.387096 4.203452 2.168101 2.879687 2.825894 1.100869 3.098093 3.358295 3.819870 3.213359 2.634104 1.786038 0.000000 5.269760 5.443683 5.705875 6.638577 7.218750 6.732368 7.303286 5.765947 5.902278 6.351328 7.068116 6.486440 7.804224 4.026535 2.717355 4.449974 2.157576 3.548532 2.673145 1.100289 3.978264 4.428978 3.705200 2.451010 2.977744 1.780592 1.780992 0.000000 4.672284 5.887277 6.215553 5.016296 5.928622 4.341107 5.486468 6.955641 7.083579 8.050878 9.218392 9.079845 9.550079 3.557739 3.965932 2.596615 3.520950 2.154055 4.730449 4.004144 1.099932 2.747632 4.891001 5.620975 4.974950 3.715734 4.121352 5.068862 0.000000 5.426375 6.398620 6.676288 6.162319 7.032625 5.675724 6.708112 7.324056 7.455171 8.301594 9.379005 9.079801 9.864027 4.044748 3.824866 3.376173 2.958284 2.185818 4.192726 2.795900 1.099794 2.759329 4.732542 4.974611 4.219767 2.510977 2.629215 3.882184 1.783838 0.000000 4.058123 4.944059 5.076269 4.849078 5.823819 4.546144 5.232764 6.055349 6.405460 6.963621 8.175695 8.044367 8.674392 2.927317 2.889206 2.685492 2.773270 2.184385 4.269734 2.911727 1.099954 3.474230 4.673762 4.888072 4.730296 2.304132 3.388281 3.849784 1.782034 1.786191 0.000000 5.266578 6.569663 7.239002 5.500056 6.061096 4.701330 6.313390 7.244332 6.947966 8.497375 9.400386 9.075902 9.574825 4.025992 4.449481 2.718217 3.548635 2.157964 3.978495 4.428493 2.672956 1.100289 3.854850 5.069032 3.879728 4.745503 4.241474 5.402322 2.453333 2.974034 3.706391 0.000000 4.898554 6.023461 6.848177 5.347998 5.675758 4.778952 6.340014 6.363977 5.854751 7.609136 8.303639 7.840188 8.452625 3.633243 3.849705 2.650880 2.883632 2.180588 2.637690 4.024234 3.470781 1.097536 2.308806 3.716791 2.510128 4.695011 3.925340 4.747193 3.707668 3.808091 4.330070 1.780642 0.000000 5.813663 6.880795 7.517727 6.441889 6.985362 5.861641 7.306583 7.397537 7.090816 8.537512 9.328510 8.832570 9.645214 4.342399 4.200933 3.386551 2.878024 2.168146 3.094723 3.357207 2.828036 1.100853 3.389349 4.117108 2.623935 3.923590 2.852915 4.240953 3.218461 2.634848 3.820156 1.781138 1.785972 0.000000 6.073620 4.701433 4.656346 6.890348 6.601104 7.915431 7.027037 3.645907 4.158700 2.385002 1.513468 2.181543 2.181339 6.896233 6.658881 8.205325 7.889348 8.907502 7.768697 8.458329 9.707608 9.990844 7.602170 7.062197 8.767083 8.638463 9.467051 7.917993 10.346387 10.430878 9.151277 10.724651 9.680889 10.589110 0.000000 6.205031 4.803496 4.607599 7.194122 7.061868 8.193959 7.320486 3.931010 4.584690 2.649891 2.165808 2.531319 3.095850 6.876601 6.454346 8.224181 7.663272 8.784207 7.635013 8.042987 9.486471 9.939380 7.625529 6.863535 8.611963 8.165313 9.058522 7.423784 10.200035 10.133748 8.867484 10.718509 9.718565 10.455289 1.101130 0.000000 6.994239 5.675882 5.716912 7.776859 7.392049 8.783344 7.968271 4.497237 4.789843 3.347721 2.151714 2.523364 2.522807 7.767855 7.496733 9.041073 8.645190 9.714535 8.367223 9.214446 10.598750 10.714453 8.173399 7.599424 9.314249 9.476454 10.181327 8.611660 11.257254 11.296351 10.094560 11.481992 10.326656 11.286046 1.100889 1.785648 0.000000 6.214311 4.811520 4.624207 6.867747 6.572283 7.940184 6.839748 3.936313 4.591655 2.649821 2.165949 3.096068 2.531459 7.223243 7.135540 8.534824 8.456110 9.351058 8.467209 9.063992 10.060983 10.489780 8.257803 7.846177 9.505508 9.145930 10.107792 8.604778 10.622557 10.845298 9.445290 11.146055 10.221444 11.153650 1.101142 1.787282 1.785562 0.000000 0.8703360 0.2234991 0.2008030 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 358 358 358 358 358 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -795.819291553075 -795.819291553 1 2.0071 7.903436566533e+02 -4.375906755374e+03 1.530133624883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684090050 LenY= 2683960009 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 2.0071 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 11514 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 2684354560 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.61D-14 1.00D-09 XBig12= 2.13D+02 4.75D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.61D-14 1.00D-09 XBig12= 3.65D+01 1.17D+00. 114 vectors produced by pass 2 Test12= 3.61D-14 1.00D-09 XBig12= 6.57D-01 1.85D-01. 114 vectors produced by pass 3 Test12= 3.61D-14 1.00D-09 XBig12= 5.61D-03 8.93D-03. 114 vectors produced by pass 4 Test12= 3.61D-14 1.00D-09 XBig12= 2.45D-05 3.84D-04. 111 vectors produced by pass 5 Test12= 3.61D-14 1.00D-09 XBig12= 9.17D-08 3.11D-05. 59 vectors produced by pass 6 Test12= 3.61D-14 1.00D-09 XBig12= 2.93D-10 1.39D-06. 6 vectors produced by pass 7 Test12= 3.61D-14 1.00D-09 XBig12= 9.87D-13 5.93D-08. 3 vectors produced by pass 8 Test12= 3.61D-14 1.00D-09 XBig12= 3.67D-15 4.65D-09. 1 vectors produced by pass 9 Test12= 3.61D-14 1.00D-09 XBig12= 2.92D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 750 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.614 16.635 211.229 -3.650 -11.727 179.470 212.039 7.906 214.446 -9.035 -6.571 206.186 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 C C H C H H H C O O C H H B O O C C C C C C H H H H H H H H H H H H C H H H 13 13 1 13 1 1 1 13 17 17 13 1 1 11 17 17 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07813 0.07588 0.00367 0.01651 0.02007 0.00155 0.01663 0.00923 0.03299 0.00663 -0.00131 0.00151 0.00151 0.01489 0.00747 0.01610 -0.00156 0.00005 0.00110 0.00073 0.00113 0.00089 -0.00003 0.00001 0.00016 -0.00002 -0.00004 -0.00003 0.00001 0.00023 -0.00002 -0.00003 -0.00001 0.00001 0.00016 -0.00001 -0.00003 -0.00000 43.91391 42.65289 8.20770 9.28098 44.84816 3.45885 37.16785 5.18744 -9.99933 -2.00867 -0.73865 3.37460 3.38155 10.67995 -2.26455 -4.87924 -0.87735 0.02981 0.61830 0.40828 0.63596 0.49966 -0.06390 0.02107 0.35492 -0.05494 -0.08664 -0.05665 0.02947 0.51757 -0.03589 -0.06268 -0.02851 0.03150 0.09243 -0.01619 -0.05834 -0.00674 15.66957 15.21961 2.92871 3.31169 16.00294 1.23420 13.26241 1.85101 -3.56801 -0.71674 -0.26357 1.20414 1.20662 3.81087 -0.80805 -1.74103 -0.31306 0.01064 0.22063 0.14568 0.22693 0.17829 -0.02280 0.00752 0.12664 -0.01960 -0.03091 -0.02021 0.01052 0.18468 -0.01281 -0.02236 -0.01017 0.01124 0.03298 -0.00578 -0.02082 -0.00241 14.64810 14.22747 2.73779 3.09580 14.95974 1.15375 12.39786 1.73034 -3.33542 -0.67002 -0.24639 1.12565 1.12796 3.56245 -0.75537 -1.62754 -0.29265 0.00994 0.20624 0.13619 0.21213 0.16667 -0.02131 0.00703 0.11839 -0.01833 -0.02890 -0.01890 0.00983 0.17264 -0.01197 -0.02091 -0.00951 0.01051 0.03083 -0.00540 -0.01946 -0.00225 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 -0.378741 0.550104 0.004558 -0.027784 -0.006616 -0.009415 0.007334 -0.042388 0.342294 0.093043 -0.001997 -0.003390 -0.002365 0.039461 -0.068689 -0.050880 0.007313 0.007403 0.004859 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97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5885 24.4738 32.7901 71.4513 80.0479 95.8938 106.0711 107.0847 136.2982 153.5733 175.7213 222.1855 237.1152 259.0687 262.5347 279.1046 298.8270 299.4350 306.6684 312.6713 336.3063 348.1693 365.7761 382.6864 384.5914 434.2847 449.3823 509.1773 522.8560 570.0926 580.9858 611.4685 644.9404 674.6055 732.5722 744.6894 809.1784 820.2997 840.5065 864.4758 886.4149 932.1311 935.7113 951.8452 961.0016 972.0448 981.1978 1000.7764 1011.0212 1016.4810 1062.9602 1099.4706 1120.8961 1129.6690 1149.2562 1158.4546 1161.8813 1179.8946 1231.4808 1234.3623 1267.1638 1277.9960 1288.0428 1325.4988 1348.8955 1363.4048 1384.0665 1384.3477 1387.8645 1393.1952 1400.8638 1402.4718 1422.4596 1432.1719 1439.2009 1444.8661 1445.8522 1445.9784 1448.0375 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