Gaussian 16 GINC-KIMIK2197 ASOLE Title Card Required AM64L-G16RevA.03 17-Jul-2025 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 418.3576999999999 -1 1 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.4314,.3376,0;-1.0289,.3376,0;-.3254,1.5402,0;-1.0115,2.7545,-.0028;-2.4061,2.7626,-.0041;-3.1718,-.9228,.0013;-2.4914,-2.1462,.0862;-3.1992,-3.3463,.0858;-4.5915,-3.3398,.0037;-5.2752,-2.1271,-.0798;-.4839,-.6182,.0077;.7745,1.5302,.0033;-.4545,3.7026,-.0039;-2.9504,3.7184,-.0085;-1.3927,-2.1559,.1454;-2.6567,-4.301,.1494;-5.1484,-4.2879,.0046;-6.3733,-2.1182,-.1425;-4.5716,-.9245,-.0825;-3.1141,1.5626,-.0013;-5.0441,1.1209,-.0182;-5.0643,1.1307,2.0317;-7.0424,.6637,-.0357;-5.5013,3.1193,-.0323;-5.0753,1.1361,3.147;-8.1297,.4149,-.0452;-5.75,4.2065,-.0399;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-99891.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=re-bpy-3co-1vac-2e_M1.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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 12.0000000 12.0000000 12.0000000 12.0000000 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 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 -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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4024 1.4618 1.4024 1.3933 1.1004 1.3947 1.0999 1.3947 1.0995 1.0999 1.3933 1.4024 1.4024 1.3933 1.1004 1.3947 1.0999 1.3947 1.0995 1.0999 1.3933 2.1002 1.98 2.05 2.05 2.05 1.1154 1.1154 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 120.4315 119.1337 120.4348 120.3281 119.6915 119.9788 120.2052 119.803 119.9917 119.7994 120.0995 120.1011 119.9932 120.2051 119.8017 120.4316 120.4352 119.1332 120.3285 119.6915 119.9783 120.2051 119.8031 119.9917 119.7993 120.0995 120.1012 119.9933 120.2052 119.8015 120.3285 102.8026 136.6299 120.3284 106.2445 133.4236 89.8968 92.1499 90.1032 90.0 90.0 90.0 90.0 90.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 177.8501 180.0 180.0 180.0 180.0 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 -179.943 -0.4035 0.0608 179.6002 3.9708 -176.0256 -176.033 3.9706 0.0731 179.4763 -179.9232 -0.52 -0.1312 179.8036 -179.6694 0.2654 0.0673 -179.9336 -179.8674 0.1317 -179.8669 0.0667 0.134 -179.9324 -0.1372 -179.3483 179.7965 0.5855 -179.9323 -0.4134 0.0642 179.5831 -179.9327 -4.6564 0.0708 175.3471 -0.1349 179.7951 -179.6524 0.2775 0.0701 -179.9323 -179.8598 0.1379 -179.8695 0.0651 0.1328 -179.9326 -0.1358 -173.4203 179.7989 6.5145 3.4223 -86.5738 -176.5777 177.481 87.4849 -2.519 -1.6692 90.4807 -179.5193 177.6215 -90.2286 -0.2286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00797 0.01100 0.01182 0.01410 0.01661 0.01749 0.01961 0.01979 0.02016 0.02053 0.02073 0.02131 0.02147 0.02157 0.02160 0.02165 0.02180 0.02234 0.03994 0.05513 0.06224 0.07206 0.09549 0.10103 0.10118 0.12813 0.13267 0.15125 0.15512 0.15955 0.15998 0.16000 0.16004 0.16005 0.16068 0.16218 0.16880 0.17162 0.18356 0.19421 0.21436 0.21848 0.22048 0.22217 0.22306 0.22744 0.23696 0.24572 0.24984 0.27629 0.33640 0.33656 0.33692 0.33694 0.33708 0.33732 0.33803 0.34336 0.36444 0.38465 0.39344 0.41790 0.42956 0.43945 0.44943 0.45141 0.45854 0.46238 0.46463 0.46707 0.49210 1.32520 1.61086 1.63077 -3.55568769e-08 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 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 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 2.69124 2.66664 2.65643 2.59222 2.06071 2.70268 2.06171 2.58448 2.06131 2.05948 2.61000 2.69098 2.65723 2.59214 2.06062 2.70299 2.06168 2.58426 2.06133 2.05947 2.61066 3.97895 3.97742 3.55937 3.62603 3.62447 2.22384 2.21982 2.21994 2.18412 2.10206 1.99698 2.11377 2.07253 2.09688 2.06352 2.11112 2.10853 2.08245 2.11619 2.08455 2.10883 2.16699 2.00737 2.18373 1.99707 2.10234 2.11397 2.07209 2.09712 2.06322 2.11128 2.10868 2.08280 2.11591 2.08447 2.10859 2.16702 2.00757 2.03696 2.05601 2.18923 2.03754 2.05676 2.18741 1.31534 1.88047 1.64101 1.86249 1.64072 1.61082 1.61188 1.57898 2.95605 2.95634 3.15262 3.09805 3.09893 2.82438 3.43679 3.15170 3.15404 3.12772 3.13630 -0.00753 0.00183 3.14119 -0.00762 -3.13854 3.12722 -0.00369 -0.00782 -3.09425 3.14017 0.05374 0.00258 3.14080 -3.13675 0.00147 -0.00078 3.13986 -3.13900 0.00164 3.13709 -0.00584 -0.00356 3.13669 0.01002 3.09182 -3.13284 -0.05104 -3.13066 0.01050 -0.00034 3.14081 3.13890 -0.04786 0.00744 3.10387 -0.00398 3.13995 3.13806 -0.00120 0.00104 -3.14116 3.14030 -0.00190 -3.13847 0.00670 0.00372 -3.13429 -0.01081 -3.10337 3.13417 0.04162 0.05739 -1.74393 2.90379 -3.13372 1.34814 -0.28732 -0.05951 1.76443 -2.88389 -3.14071 -1.31677 0.31809 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00007 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00005 0.00007 0.00006 0.00008 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00009 -0.00008 0.00000 -0.00009 -0.00007 0.00000 -0.00007 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-0.00004 0.00005 0.00005 0.00003 0.00002 0.00000 -0.00013 0.00002 -0.00012 0.00002 0.00007 0.00015 0.00020 -0.00009 -0.00002 -0.00014 -0.00007 -0.00001 -0.00000 0.00007 0.00007 -0.00002 -0.00006 0.00001 -0.00002 -0.00006 0.00001 -0.00002 -0.00009 -0.00003 0.00001 -0.00007 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00009 0.00004 -0.00006 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00004 -0.00001 -0.00000 -0.00012 0.00001 0.00010 0.00008 -0.00008 0.00005 -0.00008 0.00008 0.00001 0.00008 0.00028 -0.00019 0.00007 0.00004 0.00007 0.00003 -0.00006 -0.00005 -0.00011 -0.00011 -0.00017 -0.00009 -0.00013 -0.00003 -0.00007 0.00008 0.00010 0.00003 0.00005 0.00004 0.00002 0.00011 0.00008 0.00004 0.00003 0.00006 0.00005 -0.00004 -0.00006 -0.00003 -0.00005 -0.00000 -0.00003 -0.00002 -0.00005 -0.00006 -0.00008 -0.00002 -0.00004 0.00006 0.00006 0.00002 0.00002 0.00001 -0.00014 0.00002 -0.00012 0.00001 0.00007 0.00016 0.00021 -0.00010 -0.00002 -0.00015 -0.00007 -0.00000 -0.00000 0.00008 0.00007 -0.00002 -0.00015 -0.00006 -0.00002 -0.00015 -0.00006 -0.00001 -0.00017 -0.00008 0.00001 -0.00014 -0.00006 2.69120 2.66661 2.65641 2.59223 2.06073 2.70268 2.06171 2.58451 2.06131 2.05951 2.60997 2.69094 2.65723 2.59214 2.06064 2.70299 2.06169 2.58428 2.06133 2.05949 2.61069 3.97894 3.97751 3.55941 3.62598 3.62450 2.22383 2.21983 2.21995 2.18413 2.10203 1.99700 2.11378 2.07256 2.09684 2.06355 2.11110 2.10853 2.08241 2.11621 2.08457 2.10885 2.16698 2.00736 2.18374 1.99707 2.10233 2.11399 2.07211 2.09708 2.06323 2.11126 2.10869 2.08278 2.11593 2.08447 2.10859 2.16702 2.00757 2.03698 2.05601 2.18920 2.03759 2.05672 2.18740 1.31533 1.88035 1.64102 1.86259 1.64079 1.61074 1.61193 1.57891 2.95613 2.95636 3.15269 3.09833 3.09875 2.82445 3.43683 3.15177 3.15407 3.12766 3.13625 -0.00763 0.00173 3.14103 -0.00771 -3.13866 3.12719 -0.00376 -0.00774 -3.09415 3.14020 0.05379 0.00263 3.14082 -3.13664 0.00155 -0.00074 3.13989 -3.13894 0.00169 3.13706 -0.00589 -0.00359 3.13664 0.01002 3.09180 -3.13286 -0.05108 -3.13072 0.01042 -0.00037 3.14077 3.13895 -0.04780 0.00746 3.10389 -0.00397 3.13981 3.13808 -0.00132 0.00105 -3.14110 3.14046 -0.00169 -3.13856 0.00669 0.00357 -3.13436 -0.01081 -3.10337 3.13425 0.04169 0.05737 -1.74409 2.90372 -3.13374 1.34799 -0.28738 -0.05952 1.76426 -2.88398 -3.14071 -1.31692 0.31803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.000672 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.766031e-08 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4241 1.4111 1.4057 1.3717 1.0905 1.4302 1.091 1.3677 1.0908 1.0898 1.3811 1.424 1.4061 1.3717 1.0904 1.4304 1.091 1.3675 1.0908 1.0898 1.3815 2.1056 2.1048 1.8835 1.9188 1.918 1.1768 1.1747 1.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 125.1411 120.4394 114.4184 121.11 118.7475 120.1424 118.2312 120.9584 120.8101 119.3154 121.2487 119.4359 120.8269 124.1592 115.0138 125.1183 114.4235 120.4554 121.1217 118.722 120.1563 118.2137 120.9674 120.8187 119.3359 121.2329 119.4312 120.8132 124.1613 115.0252 116.7094 117.8005 125.4334 116.7426 117.8437 125.3294 75.3631 107.7433 94.0229 106.7126 94.0061 92.2933 92.3542 90.4692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 19 20 21 21 21 19 20 21 21 21 21 22 23 24 21 21 22 23 24 23 25 26 27 24 23 25 26 20 19 8 9 4 20 19 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.3692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.386 180.6317 177.5054 177.5558 161.8253 196.9136 180.5792 180.7133 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 179.6966 -0.4312 0.1049 179.9771 -0.4368 -179.8249 179.1766 -0.2115 -0.4482 -177.2876 179.9185 3.0791 0.1479 179.9544 -179.7225 0.084 -0.0445 179.9008 -179.8514 0.094 179.7421 -0.3344 -0.2042 179.7193 0.5742 177.1484 -179.4983 -2.9241 -179.3734 0.6015 -0.0197 179.9552 179.8457 -2.742 0.4263 177.8386 -0.228 179.9058 179.7975 -0.0687 0.0596 -179.9753 179.926 -0.1089 -179.8208 0.384 0.2134 -179.5817 -0.6192 -177.8097 179.575 2.3844 3.2884 -99.9201 166.3748 -179.5488 77.2427 -16.4624 -3.4097 101.0944 -165.2349 -179.9496 -75.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 37 454 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 27 27 27 1.00e+00 60 F Grimme-D3(BJ) -0.0765441829 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 0 418.3576999999999 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0.000000 1.402412 0.000000 2.425144 1.393288 0.000000 2.803123 2.416975 1.394715 0.000000 2.425144 2.788789 2.413239 1.394677 0.000000 1.461834 2.486060 3.764115 4.264957 3.764148 0.000000 2.486061 2.883719 4.276583 5.120115 4.910420 1.402412 0.000000 3.764117 4.276577 5.669649 6.481878 6.160894 2.425147 1.393287 0.000000 4.264961 5.120109 6.481875 7.068084 6.481964 2.803127 2.416972 1.394714 0.000000 3.764152 4.910415 6.160886 6.481959 5.669822 2.425145 2.788784 2.413238 1.394678 0.000000 2.169416 1.100378 2.164312 3.413814 3.889155 2.705102 2.524116 3.849893 4.927426 5.024062 0.000000 3.420435 2.162036 1.099907 2.165341 3.411041 4.646497 4.918211 6.291048 7.246402 7.069733 2.489804 0.000000 3.902671 3.413635 2.166196 1.099548 2.166178 5.364505 6.194000 7.564970 8.167631 7.565063 4.320943 2.495960 0.000000 3.420419 3.888694 3.411058 2.165322 1.099908 4.646522 5.883326 7.069762 7.246515 6.291246 4.989062 4.320113 2.495972 0.000000 2.705103 2.524111 3.849901 4.927439 5.024077 2.169416 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3.43578 3.55457 3.55697 3.57480 3.58824 17.27444 24.6406 -5.4110 0.2951 25.2295 -265.8592 -141.7591 -141.1394 30.5942 -1.6098 0.4920 -82.9400 41.1602 41.7798 30.5942 -1.6098 0.4920 2408.9260 -245.4438 -91.6993 604.8173 -252.3886 -12.9818 573.2360 -70.4803 -21.1916 -4.0195 -21345.4151 -3474.6450 -696.7717 1968.8602 274.3505 1166.0954 -69.8263 451.5414 -93.9084 -3639.3097 -2974.6248 -703.1352 3.0623 105.4113 287.7425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2642,.2302,.0188;-.8475,.3356,-.0808;-.2261,1.5586,-.0822;-1.039,2.7306,.0226;-2.3968,2.5974,.1189;-2.9904,-.9797,.0222;-2.4176,-2.2792,-.0823;-3.2044,-3.4028,-.0831;-4.6207,-3.2367,.0292;-5.1414,-1.9764,.1315;-.2574,-.5785,-.1545;.8595,1.6364,-.1578;-.5965,3.7276,.0279;-3.0393,3.4735,.204;-1.3339,-2.3693,-.163;-2.763,-4.3972,-.1648;-5.2923,-4.0962,.0341;-6.2165,-1.8221,.2212;-4.3837,-.8212,.1271;-3.0592,1.3855,.1162;-5.136,1.133,.3472;-5.5143,1.4002,2.1729;-6.9466,.6238,-.0327;-5.5416,2.9571,-.0851;-5.764,1.5754,3.3095;-8.0371,.2647,-.281;-5.7407,4.08,-.3669;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 0.000000 1.424144 0.000000 2.434873 1.371743 0.000000 2.784401 2.404827 1.430199 0.000000 2.372956 2.748747 2.414814 1.367650 0.000000 1.411123 2.516530 3.754347 4.192138 3.627257 0.000000 2.516147 3.050044 4.419424 5.197070 4.880758 1.424005 0.000000 3.754120 4.419419 5.786693 6.505290 6.057666 2.434854 1.371700 0.000000 4.191985 5.197194 6.505342 6.959668 6.244227 2.784239 2.404710 1.430360 0.000000 3.627678 4.881429 6.058198 6.244745 5.334067 2.373197 2.748891 2.415107 1.367534 0.000000 2.170523 1.090482 2.138487 3.404716 3.838927 2.767934 2.750302 4.082501 5.112518 5.088139 0.000000 3.430181 2.147490 1.091009 2.198678 3.406356 4.658144 5.106597 6.474175 7.335847 7.010482 2.480574 0.000000 3.874633 3.402947 2.203153 1.090798 2.127587 5.281017 6.277739 7.593161 8.043343 7.293966 4.323214 2.554868 0.000000 3.339774 3.838167 3.415101 2.141451 1.089832 4.457194 5.793311 6.884335 6.896311 5.841732 4.928067 4.325077 2.462245 0.000000 2.766910 2.749511 4.081863 5.111731 5.086883 2.170079 1.090432 2.138554 3.404717 3.839017 2.089455 4.566893 6.144227 6.097633 0.000000 4.657829 5.106447 6.474072 7.335681 7.009864 3.430162 2.147535 1.090997 2.198905 3.406603 4.567332 7.037526 8.410851 7.884196 2.480874 0.000000 5.280884 6.277827 7.593198 8.043369 7.293516 3.874484 3.402777 2.203139 1.090807 2.127440 6.144927 8.410986 9.124822 7.899767 4.323205 2.554911 0.000000 4.458029 5.794310 6.885243 6.897341 5.842354 3.340223 3.838319 3.415255 2.141199 1.089826 6.099077 7.885145 7.900728 6.175727 4.928167 4.325126 2.461829 0.000000 2.368418 3.726431 4.795067 4.879848 3.954060 1.406147 2.456605 2.845961 2.429079 1.381504 4.142959 5.797591 5.919805 4.500927 3.432429 3.936912 3.399980 2.090469 0.000000 1.405721 2.456160 2.845324 2.428846 1.381150 2.367992 3.725682 4.794616 4.879572 3.954443 3.432229 3.936289 3.399750 2.090032 4.141543 5.797023 5.919640 4.502037 2.573658 0.000000 3.028176 4.382945 4.946949 4.409367 3.114429 3.028600 4.383728 4.948721 4.411499 3.116862 5.194321 6.037724 5.238368 3.145591 5.194395 6.039550 5.240927 3.149040 2.105570 2.104759 0.000000 4.070856 5.290710 5.751128 5.140225 3.920594 4.081557 5.311621 5.787399 5.186050 3.963266 6.080023 6.790690 5.848301 3.781669 6.094308 6.829654 5.902050 3.832229 3.224654 3.202784 1.883539 0.000000 4.699160 6.106097 6.785347 6.272193 4.961702 4.269118 5.379726 5.497299 4.507521 3.169656 6.797418 7.872462 7.068253 4.841887 6.362191 6.536848 5.002004 2.565195 2.946550 3.964055 1.918815 2.742046 0.000000 4.264722 5.376510 5.496393 4.509531 3.171897 4.692351 6.097375 6.775765 6.262963 4.954415 6.358244 6.536312 5.006023 2.571367 6.788269 7.862080 7.058729 4.836369 3.957457 2.944953 1.917989 2.742843 2.724115 0.000000 4.988616 6.099432 6.493995 5.870584 4.749998 5.002703 6.128640 6.545484 5.934964 4.806447 6.852792 7.476422 6.488770 4.546554 6.873397 7.533141 6.566382 4.613652 4.216240 4.189185 3.060276 1.176805 3.670712 3.671754 0.000000 5.780768 7.192760 7.919925 7.425996 6.116731 5.206662 6.171663 6.069996 4.901885 3.684797 7.826236 9.002554 8.212740 5.959030 7.203078 7.040093 5.162463 2.814536 3.833178 5.117912 3.092747 3.698046 1.174676 3.676248 4.447083 0.000000 5.201487 6.168115 6.070353 4.906921 3.689975 5.771985 7.180760 7.906082 7.412575 6.106353 7.198077 7.041089 5.171303 2.826890 7.813718 8.987229 8.198346 5.950451 5.109564 3.831999 3.092003 3.699099 3.675750 1.174742 4.448563 4.453933 0.000000 0.3987325 0.3227522 0.2076197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 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. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 9.69436443e+00 -2.12883407e+00 1.16119584e-01 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 75 6 6 6 8 8 8 0.011386220 -0.023664586 0.003730425 0.017421404 0.009389099 0.001689805 0.018818452 -0.029946153 -0.000281009 -0.028428550 0.024121922 0.001494325 0.025057233 -0.012271926 0.002307940 0.019565422 0.003617160 0.000466299 0.001354961 -0.020241753 -0.000291958 0.034123819 -0.000712332 0.001737452 -0.034200937 0.011276196 -0.001815728 0.023267681 -0.006743279 0.002950831 -0.001647389 0.009752792 -0.000754566 -0.005201718 -0.000524885 -0.000314895 -0.004773628 -0.003241268 -0.000208731 -0.002998640 -0.010741032 -0.000376323 -0.009308624 -0.003422333 0.000544845 -0.002076802 0.004782299 -0.000187622 0.000596152 0.005686940 -0.000358221 0.006976107 0.008195758 0.000084003 0.005485949 0.022115189 -0.013953128 0.012969499 -0.008652434 -0.026984523 -0.123154515 0.056413276 0.106301665 -0.011436590 0.001788716 -0.165947623 0.154852293 0.026699431 -0.014162071 0.041922379 -0.159175401 -0.012011737 0.003335400 -0.000251698 0.110389071 -0.123307650 -0.025183380 0.003211359 -0.030597924 0.120933681 0.002740116 0.165947623 0.044956524 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -914.870382837563 -914.870384527834 -0.000001690270 -914.870384504817 0.000000023017 -914.870384567035 -0.000000062219 -914.870384569259 -0.000000002224 -914.870384569603 -0.000000000344 -914.870384569825 -0.000000000222 -914.870384569894 -0.000000000069 -914.870384570 8 8.549964022555e+02 -5.021902415850e+03 1.805102285748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684106849 LenY= 2683988072 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT41861.800S Thu Jul 17 13:25:51 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C H H H H H H H H N N Re C C C O O O 0.169009 -0.028410 0.016707 -0.035685 0.101833 0.171994 -0.028667 0.020128 -0.041368 0.104223 -0.026249 -0.039871 -0.029969 0.012699 -0.025505 -0.037267 -0.029447 0.009465 -0.431242 -0.473384 0.157132 -0.077524 -0.091376 -0.120352 -0.065968 -0.092005 -0.088900 -1.00000 -10.25949 -10.25579 -10.25574 -10.21107 -10.21099 -10.20415 -10.20370 -10.18621 -10.18613 -10.18166 -10.18146 -10.17767 -10.17764 -3.19517 -1.79601 -1.78921 -1.78793 -1.07609 -1.07564 -1.07242 -0.94141 -0.91253 -0.79289 -0.78387 -0.78156 -0.72657 -0.64935 -0.63263 -0.59776 -0.58707 -0.55530 -0.52938 -0.52850 -0.52154 -0.48862 -0.48501 -0.47204 -0.44542 -0.44343 -0.44006 -0.42503 -0.42414 -0.42411 -0.41557 -0.41426 -0.41140 -0.40984 -0.40369 -0.39662 -0.39581 -0.38894 -0.38832 -0.37257 -0.35419 -0.34969 -0.32351 -0.30828 -0.29291 -0.28404 -0.28104 -0.22734 -0.21185 -0.20738 -0.19788 -0.12353 -0.03899 -0.01734 -0.01698 -0.00102 0.02784 0.03264 0.03870 0.04118 0.04170 0.05837 0.06569 0.07163 0.07758 0.08010 0.09471 0.10287 0.11878 0.11945 0.12920 0.13230 0.13297 0.16170 0.17686 0.18267 0.20343 0.22130 0.24978 0.25523 0.26870 0.27574 0.30285 0.30369 0.31401 0.31539 0.33094 0.35634 0.36170 0.38746 0.39526 0.40115 0.42809 0.44003 0.44327 0.45273 0.46367 0.46537 0.47874 0.48842 0.49417 0.50019 0.50394 0.50782 0.50815 0.52368 0.53104 0.53285 0.54023 0.54776 0.55698 0.55736 0.56099 0.57329 0.59864 0.60132 0.61030 0.61633 0.62281 0.63998 0.64487 0.65891 0.66380 0.66598 0.67031 0.67080 0.67388 0.68556 0.69800 0.69994 0.70692 0.71304 0.71985 0.72152 0.75158 0.75184 0.77430 0.79155 0.80160 0.81351 0.85275 0.85468 0.86441 0.88715 0.88887 0.89665 0.90294 0.91526 0.91685 0.92889 0.93462 0.94061 0.97163 0.97426 0.98282 0.98667 0.99426 0.99816 1.00014 1.00989 1.02539 1.03394 1.04130 1.05225 1.06056 1.06303 1.07283 1.08149 1.08585 1.10232 1.10879 1.11582 1.11784 1.12434 1.13035 1.14617 1.16055 1.16940 1.17122 1.18509 1.19282 1.23390 1.23646 1.25116 1.25539 1.29172 1.30721 1.30910 1.36906 1.37427 1.38873 1.41506 1.42177 1.43937 1.44105 1.45775 1.46695 1.46881 1.48502 1.49258 1.50421 1.51300 1.52082 1.52325 1.55345 1.57146 1.59034 1.60790 1.61016 1.62230 1.62317 1.63674 1.64012 1.65127 1.67571 1.68508 1.68769 1.70425 1.70818 1.71169 1.71654 1.72411 1.74742 1.74852 1.77514 1.79622 1.81190 1.81731 1.82220 1.83134 1.84547 1.85481 1.85659 1.87921 1.89443 1.90139 1.91282 1.91650 1.92191 1.94717 1.96052 1.96759 1.98049 1.98996 2.01141 2.01946 2.02182 2.03465 2.04132 2.04573 2.04936 2.06968 2.10047 2.11709 2.14667 2.19166 2.24713 2.26703 2.28215 2.30990 2.32782 2.33464 2.35209 2.36845 2.37145 2.38338 2.39815 2.40166 2.42291 2.44130 2.47937 2.50304 2.51427 2.52948 2.63032 2.63197 2.63597 2.63677 2.63774 2.65121 2.66381 2.66789 2.71391 2.71726 2.76149 2.79198 2.81991 2.84287 2.86977 2.91779 3.09748 3.10223 3.10328 3.10748 3.11040 3.11914 3.13023 3.43931 3.49616 3.50662 3.51542 3.55599 19.81735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C H H H H H H H H N N Re C C C O O O 0.142345 -0.009973 0.042761 -0.037712 0.148305 0.141639 -0.009622 0.042099 -0.037380 0.147279 -0.028693 -0.030009 -0.028454 0.005237 -0.028746 -0.030191 -0.028518 0.004898 -0.457350 -0.455509 0.506830 -0.155200 -0.163590 -0.163662 -0.177514 -0.169598 -0.169671 -1.00000 1.05930756e+01 -2.67530530e+00 -1.04040706e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 26.9249 -6.7999 -2.6445 27.8959 -285.2282 -143.0369 -146.1010 39.0521 13.5897 -2.9883 -93.7729 48.4185 45.3543 39.0521 13.5897 -2.9883 2570.8183 -269.0874 -148.2300 625.6366 -296.9642 -106.7588 610.8954 -83.0374 -35.6620 19.3969 -22813.8368 -3423.1191 -850.9055 2261.8950 930.0181 1338.2316 -107.6343 831.3057 -211.6767 -3803.3225 -3272.0581 -727.0086 -164.7407 192.2560 388.0773 0 -914.8703846 6.092E-9 1.433E-5 -69.717819,35.9979726,33.7198464,29.0343099,10.1036301,-2.221708 C01 [X(C13H8N2O3Re1)] 2.9387626 -1.7612667 -0.4901906 -0.000009773 -0.000024237 -0.000006361 -0.000021347 0.000011177 -0.000006295 -0.000012674 -0.000005498 -0.000011874 0.000023427 0.000004411 -0.000016371 -0.000017957 -0.000018964 -0.000009393 0.000024631 0.000000623 -0.000007377 -0.000027020 0.000013039 0.000010730 0.000000006 0.000004930 0.000025283 -0.000003728 -0.000012560 0.000010797 -0.000008048 0.000001466 0.000018890 0.000006856 -0.000009309 0.000001830 0.000003059 -0.000006327 -0.000015760 0.000001961 -0.000003168 -0.000023670 -0.000002618 0.000004252 -0.000015506 0.000005502 -0.000006812 0.000007275 -0.000001502 -0.000003060 0.000012543 -0.000004343 0.000001707 0.000028028 -0.000007365 0.000001945 0.000009106 0.000000419 0.000006795 0.000012600 0.000045439 0.000010491 -0.000009941 0.000010120 0.000011305 -0.000015428 -0.000005301 0.000003317 0.000026568 0.000030847 -0.000012159 0.000019251 -0.000024618 -0.000004565 -0.000006980 0.000009808 0.000016392 -0.000018475 -0.000026139 0.000007780 -0.000001102 0.000010357 0.000007028 -0.000018368 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2642,.2302,.0189;-.8475,.3356,-.0808;-.2261,1.5586,-.0822;-1.039,2.7306,.0226;-2.3968,2.5974,.1189;-2.9904,-.9797,.0222;-2.4176,-2.2792,-.0823;-3.2044,-3.4028,-.0831;-4.6207,-3.2367,.0292;-5.1414,-1.9764,.1315;-.2574,-.5785,-.1545;.8595,1.6364,-.1578;-.5965,3.7276,.0279;-3.0393,3.4735,.204;-1.3339,-2.3693,-.163;-2.763,-4.3972,-.1648;-5.2923,-4.0962,.0341;-6.2165,-1.8221,.2211;-4.3837,-.8212,.1271;-3.0592,1.3855,.1162;-5.136,1.133,.3472;-5.5143,1.4002,2.1729;-6.9466,.6238,-.0327;-5.5416,2.9571,-.0851;-5.764,1.5754,3.3095;-8.0371,.2647,-.281;-5.7407,4.08,-.3669;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 Gaussian 16 GINC-KIMIK2197 ASOLE Title Card Required AM64L-G16RevA.03 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 418.3576999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;/rA:27nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;/rC:-2.2642,.2302,.0188;-.8475,.3356,-.0808;-.2261,1.5586,-.0822;-1.039,2.7306,.0226;-2.3968,2.5974,.1189;-2.9904,-.9797,.0222;-2.4176,-2.2792,-.0823;-3.2044,-3.4028,-.0831;-4.6207,-3.2367,.0292;-5.1414,-1.9764,.1315;-.2574,-.5785,-.1545;.8595,1.6364,-.1578;-.5965,3.7276,.0279;-3.0393,3.4735,.204;-1.3339,-2.3693,-.163;-2.763,-4.3972,-.1648;-5.2923,-4.0962,.0341;-6.2165,-1.8221,.2212;-4.3837,-.8212,.1271;-3.0592,1.3855,.1162;-5.136,1.133,.3472;-5.5143,1.4002,2.1729;-6.9466,.6238,-.0327;-5.5416,2.9571,-.0851;-5.764,1.5754,3.3095;-8.0371,.2647,-.281;-5.7407,4.08,-.3669;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 12.0000000 12.0000000 12.0000000 12.0000000 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 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3.6000000 3.6000000 3.6000000 3.6000000 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 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "re-bpy-3co-1vac-2e_M1.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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 25 26 27 1.4241 1.4111 1.4057 1.3717 1.0905 1.4302 1.091 1.3677 1.0908 1.0898 1.3811 1.424 1.4061 1.3717 1.0904 1.4304 1.091 1.3675 1.0908 1.0898 1.3815 2.1056 2.1048 1.8835 1.9188 1.918 1.1768 1.1747 1.1747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 20 20 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 22 24 23 24 24 125.1411 120.4394 114.4184 121.11 118.7475 120.1424 118.2312 120.9584 120.8101 119.3154 121.2487 119.4359 120.8269 124.1592 115.0138 125.1183 114.4235 120.4554 121.1217 118.722 120.1563 118.2137 120.9674 120.8187 119.3359 121.2329 119.4312 120.8132 124.1613 115.0252 116.7094 117.8005 125.4334 116.7426 117.8437 125.3294 75.3631 107.7433 94.0229 106.7126 94.0061 92.2933 92.3542 90.4692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 19 20 21 21 21 19 20 21 21 21 21 21 22 23 24 21 21 22 23 24 24 23 25 26 27 24 23 25 26 27 20 19 8 9 4 20 19 8 9 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.3692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.386 180.6317 177.5054 177.5558 161.8253 196.9136 180.5792 180.7133 179.2053 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 10 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 20 22 23 19 22 24 19 22 24 179.6966 -0.4312 0.1049 179.9771 -0.4368 -179.8249 179.1766 -0.2115 -0.4482 -177.2876 179.9185 3.0791 0.1479 179.9544 -179.7225 0.084 -0.0445 179.9008 -179.8514 0.094 179.7421 -0.3344 -0.2042 179.7193 0.5742 177.1484 -179.4983 -2.9241 -179.3734 0.6015 -0.0197 179.9552 179.8457 -2.742 0.4263 177.8386 -0.228 179.9058 179.7975 -0.0687 0.0596 -179.9753 179.926 -0.1089 -179.8208 0.384 0.2134 -179.5817 -0.6192 -177.8097 179.575 2.3844 3.2884 -99.9201 166.3748 -179.5488 77.2427 -16.4624 -3.4097 101.0944 -165.2349 -179.9496 -75.4455 18.2251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00354 0.00772 0.00823 0.01147 0.01171 0.01342 0.01513 0.01736 0.01755 0.01917 0.01941 0.02067 0.02070 0.02197 0.02428 0.02719 0.02732 0.02937 0.02963 0.03919 0.05001 0.05546 0.06626 0.07077 0.07699 0.09803 0.10391 0.10501 0.11013 0.11670 0.11809 0.11941 0.12109 0.12576 0.12714 0.12860 0.13701 0.15246 0.15401 0.16317 0.18162 0.18423 0.18483 0.19513 0.19531 0.20572 0.21616 0.22443 0.24626 0.25298 0.28085 0.28352 0.28377 0.30917 0.35700 0.35913 0.35972 0.36123 0.36219 0.36345 0.36361 0.36495 0.36505 0.38075 0.38733 0.40161 0.40403 0.47663 0.50032 0.50061 0.53177 0.53313 0.92056 0.92684 0.97573 Angle between quadratic step and forces= 64.68 degrees. 1 2 0.00029846 0.00000005 0.00000003 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 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 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 2.69124 2.66664 2.65643 2.59222 2.06071 2.70268 2.06171 2.58448 2.06131 2.05948 2.61000 2.69098 2.65723 2.59214 2.06062 2.70299 2.06168 2.58426 2.06133 2.05947 2.61066 3.97895 3.97742 3.55937 3.62603 3.62447 2.22384 2.21982 2.21994 2.18412 2.10206 1.99698 2.11377 2.07253 2.09688 2.06352 2.11112 2.10853 2.08245 2.11619 2.08455 2.10883 2.16699 2.00737 2.18373 1.99707 2.10234 2.11397 2.07209 2.09712 2.06322 2.11128 2.10868 2.08280 2.11591 2.08447 2.10859 2.16702 2.00757 2.03696 2.05601 2.18923 2.03754 2.05676 2.18741 1.31534 1.88047 1.64101 1.86249 1.64072 1.61082 1.61188 1.57898 2.95605 2.95634 3.15262 3.09805 3.09893 2.82438 3.43679 3.15170 3.15404 3.12772 3.13630 -0.00753 0.00183 3.14119 -0.00762 -3.13854 3.12722 -0.00369 -0.00782 -3.09425 3.14017 0.05374 0.00258 3.14080 -3.13675 0.00147 -0.00078 3.13986 -3.13900 0.00164 3.13709 -0.00584 -0.00356 3.13669 0.01002 3.09182 -3.13284 -0.05104 -3.13066 0.01050 -0.00034 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0.00001 0.00007 0.00020 0.00026 -0.00014 -0.00004 -0.00020 -0.00010 0.00003 0.00001 0.00011 0.00009 -0.00005 -0.00042 -0.00030 -0.00003 -0.00040 -0.00028 -0.00000 -0.00033 -0.00017 -0.00000 -0.00033 -0.00016 2.69120 2.66660 2.65643 2.59222 2.06074 2.70267 2.06172 2.58452 2.06131 2.05950 2.60995 2.69093 2.65724 2.59213 2.06064 2.70299 2.06169 2.58428 2.06132 2.05949 2.61068 3.97891 3.97755 3.55943 3.62598 3.62451 2.22382 2.21984 2.21995 2.18416 2.10199 1.99701 2.11379 2.07257 2.09683 2.06356 2.11108 2.10854 2.08239 2.11622 2.08458 2.10884 2.16698 2.00736 2.18376 1.99707 2.10231 2.11400 2.07211 2.09708 2.06324 2.11125 2.10870 2.08277 2.11595 2.08447 2.10859 2.16702 2.00757 2.03699 2.05603 2.18918 2.03761 2.05671 2.18739 1.31533 1.88022 1.64106 1.86279 1.64077 1.61072 1.61200 1.57885 2.95611 2.95639 3.15264 3.09835 3.09880 2.82455 3.43704 3.15182 3.15412 3.12763 3.13626 -0.00767 0.00169 3.14094 -0.00777 -3.13874 3.12718 -0.00379 -0.00767 -3.09410 3.14022 0.05380 0.00261 3.14079 -3.13661 0.00157 -0.00070 3.13992 -3.13889 0.00173 3.13703 -0.00591 -0.00361 3.13664 0.00998 3.09177 -3.13288 -0.05109 -3.13077 0.01037 -0.00040 3.14073 3.13898 -0.04776 0.00747 3.10391 -0.00394 3.13980 3.13812 -0.00133 0.00105 -3.14109 3.14050 -0.00164 -3.13860 0.00666 0.00353 -3.13440 -0.01078 -3.10336 3.13429 0.04171 0.05735 -1.74435 2.90349 -3.13375 1.34774 -0.28760 -0.05951 1.76410 -2.88406 -3.14071 -1.31710 0.31792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001803 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.385391e-08 Grimme-D3(BJ) -0.0763617706 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.424144 0.000000 2.434873 1.371743 0.000000 2.784401 2.404827 1.430199 0.000000 2.372956 2.748747 2.414814 1.367650 0.000000 1.411123 2.516530 3.754347 4.192138 3.627257 0.000000 2.516147 3.050044 4.419424 5.197070 4.880758 1.424005 0.000000 3.754120 4.419419 5.786693 6.505290 6.057666 2.434854 1.371700 0.000000 4.191985 5.197194 6.505342 6.959668 6.244227 2.784239 2.404710 1.430360 0.000000 3.627678 4.881429 6.058198 6.244745 5.334067 2.373197 2.748891 2.415107 1.367534 0.000000 2.170523 1.090482 2.138487 3.404716 3.838927 2.767934 2.750302 4.082501 5.112518 5.088139 0.000000 3.430181 2.147490 1.091009 2.198678 3.406356 4.658144 5.106597 6.474175 7.335847 7.010482 2.480574 0.000000 3.874633 3.402947 2.203153 1.090798 2.127587 5.281017 6.277739 7.593161 8.043343 7.293966 4.323214 2.554868 0.000000 3.339774 3.838167 3.415101 2.141451 1.089832 4.457194 5.793311 6.884335 6.896311 5.841732 4.928067 4.325077 2.462245 0.000000 2.766910 2.749511 4.081863 5.111731 5.086883 2.170079 1.090432 2.138554 3.404717 3.839017 2.089455 4.566893 6.144227 6.097633 0.000000 4.657829 5.106447 6.474072 7.335681 7.009864 3.430162 2.147535 1.090997 2.198905 3.406603 4.567332 7.037526 8.410851 7.884196 2.480874 0.000000 5.280884 6.277827 7.593198 8.043369 7.293516 3.874484 3.402777 2.203139 1.090807 2.127440 6.144927 8.410986 9.124822 7.899767 4.323205 2.554911 0.000000 4.458029 5.794310 6.885243 6.897341 5.842354 3.340223 3.838319 3.415255 2.141199 1.089826 6.099077 7.885145 7.900728 6.175727 4.928167 4.325126 2.461829 0.000000 2.368418 3.726431 4.795067 4.879848 3.954060 1.406147 2.456605 2.845961 2.429079 1.381504 4.142959 5.797591 5.919805 4.500927 3.432429 3.936912 3.399980 2.090469 0.000000 1.405721 2.456160 2.845324 2.428846 1.381150 2.367992 3.725682 4.794616 4.879572 3.954443 3.432229 3.936289 3.399750 2.090032 4.141543 5.797023 5.919640 4.502037 2.573658 0.000000 3.028176 4.382945 4.946949 4.409367 3.114429 3.028600 4.383728 4.948721 4.411499 3.116862 5.194321 6.037724 5.238368 3.145591 5.194395 6.039550 5.240927 3.149040 2.105570 2.104759 0.000000 4.070856 5.290710 5.751128 5.140225 3.920594 4.081557 5.311621 5.787399 5.186050 3.963266 6.080023 6.790690 5.848301 3.781669 6.094308 6.829654 5.902050 3.832229 3.224654 3.202784 1.883539 0.000000 4.699160 6.106097 6.785347 6.272193 4.961702 4.269118 5.379726 5.497299 4.507521 3.169656 6.797418 7.872462 7.068253 4.841887 6.362191 6.536848 5.002004 2.565195 2.946550 3.964055 1.918815 2.742046 0.000000 4.264722 5.376510 5.496393 4.509531 3.171897 4.692351 6.097375 6.775765 6.262963 4.954415 6.358244 6.536312 5.006023 2.571367 6.788269 7.862080 7.058729 4.836369 3.957457 2.944953 1.917989 2.742843 2.724115 0.000000 4.988616 6.099432 6.493995 5.870584 4.749998 5.002703 6.128640 6.545484 5.934964 4.806447 6.852792 7.476422 6.488770 4.546554 6.873397 7.533141 6.566382 4.613652 4.216240 4.189185 3.060276 1.176805 3.670712 3.671754 0.000000 5.780768 7.192760 7.919925 7.425996 6.116731 5.206662 6.171663 6.069996 4.901885 3.684797 7.826236 9.002554 8.212740 5.959030 7.203078 7.040093 5.162463 2.814536 3.833178 5.117912 3.092747 3.698046 1.174676 3.676248 4.447083 0.000000 5.201487 6.168115 6.070353 4.906921 3.689975 5.771985 7.180760 7.906082 7.412575 6.106353 7.198077 7.041089 5.171303 2.826890 7.813718 8.987229 8.198346 5.950451 5.109564 3.831999 3.092003 3.699099 3.675750 1.174742 4.448563 4.453933 0.000000 0.3987325 0.3227522 0.2076197 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. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -914.870384569885 -914.870384570 1 8.549964023643e+02 -5.021902415296e+03 1.805102285085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684106849 LenY= 2683988072 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. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 75. 8278 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1363167253. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.09D-14 1.19D-09 XBig12= 1.03D+03 2.45D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.09D-14 1.19D-09 XBig12= 1.49D+02 2.11D+00. 81 vectors produced by pass 2 Test12= 2.09D-14 1.19D-09 XBig12= 3.09D+00 2.88D-01. 81 vectors produced by pass 3 Test12= 2.09D-14 1.19D-09 XBig12= 2.93D-02 3.03D-02. 81 vectors produced by pass 4 Test12= 2.09D-14 1.19D-09 XBig12= 9.53D-05 1.34D-03. 81 vectors produced by pass 5 Test12= 2.09D-14 1.19D-09 XBig12= 1.75D-07 6.31D-05. 47 vectors produced by pass 6 Test12= 2.09D-14 1.19D-09 XBig12= 2.10D-10 1.73D-06. 3 vectors produced by pass 7 Test12= 2.09D-14 1.19D-09 XBig12= 2.28D-13 7.03D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.19D-09 XBig12= 2.87D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.728 -22.513 481.994 -7.184 4.161 177.235 633.293 -6.857 626.957 -6.609 3.557 261.689 (Enter /mnt/data/applications/G16/g16/l716.exe) PT12049.400S Thu Jul 17 13:43:52 2025 -10.25949 -10.25579 -10.25574 -10.21107 -10.21099 -10.20415 -10.20370 -10.18621 -10.18613 -10.18166 -10.18146 -10.17767 -10.17764 -3.19517 -1.79601 -1.78921 -1.78793 -1.07609 -1.07564 -1.07242 -0.94141 -0.91253 -0.79289 -0.78387 -0.78156 -0.72657 -0.64935 -0.63263 -0.59776 -0.58707 -0.55530 -0.52938 -0.52850 -0.52154 -0.48862 -0.48501 -0.47204 -0.44542 -0.44343 -0.44006 -0.42503 -0.42414 -0.42411 -0.41557 -0.41426 -0.41140 -0.40984 -0.40369 -0.39662 -0.39581 -0.38894 -0.38832 -0.37257 -0.35419 -0.34969 -0.32351 -0.30828 -0.29291 -0.28404 -0.28104 -0.22734 -0.21185 -0.20738 -0.19788 -0.12353 -0.03899 -0.01734 -0.01698 -0.00102 0.02784 0.03264 0.03870 0.04118 0.04170 0.05837 0.06569 0.07163 0.07758 0.08010 0.09471 0.10287 0.11878 0.11945 0.12920 0.13230 0.13297 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1.48502 1.49258 1.50421 1.51300 1.52082 1.52325 1.55345 1.57146 1.59034 1.60790 1.61016 1.62230 1.62317 1.63674 1.64012 1.65127 1.67571 1.68508 1.68769 1.70425 1.70818 1.71169 1.71654 1.72411 1.74742 1.74852 1.77514 1.79622 1.81190 1.81731 1.82220 1.83134 1.84547 1.85481 1.85659 1.87921 1.89443 1.90139 1.91282 1.91650 1.92191 1.94717 1.96052 1.96759 1.98049 1.98996 2.01141 2.01946 2.02182 2.03465 2.04132 2.04573 2.04936 2.06968 2.10047 2.11709 2.14667 2.19166 2.24713 2.26703 2.28215 2.30990 2.32782 2.33464 2.35209 2.36845 2.37145 2.38338 2.39815 2.40166 2.42291 2.44130 2.47937 2.50304 2.51427 2.52948 2.63032 2.63197 2.63597 2.63677 2.63774 2.65121 2.66381 2.66789 2.71391 2.71726 2.76149 2.79198 2.81991 2.84287 2.86977 2.91779 3.09748 3.10223 3.10328 3.10748 3.11040 3.11914 3.13023 3.43931 3.49616 3.50662 3.51542 3.55599 19.81735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C H H H H H H H H N N Re C C C O O O 0.142345 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