Gaussian 09 GINC-G2NODEN14 G23BLIMBURG TMA+ ES64L-G09RevD.01 18-Feb-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 17 17 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=thf) nosymm Int=Grid=UltraFine 62.0495 1 1 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/CRV:5.4/rA:17nCN4CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:-1.8194,-.1954,.0595;-.3397,-.1954,.0595;.1535,-1.5694,.3005;.1535,.283,-1.2509;.1535,.7003,1.129;-2.2191,-.8625,-.7369;-2.2191,.8279,-.1199;-2.2191,-.5516,1.0355;-.203,-2.2666,-.4907;-.203,-1.9558,1.2817;1.2662,-1.5995,.3058;-.203,-.3736,-2.0761;1.2662,.2934,-1.2796;-.203,1.3168,-1.4591;-.203,.3637,2.1284;-.203,1.7433,.973;1.2662,.72,1.1524; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3346071.1.iqtc04.q/Gau-20983.inp" -scrdir="/scratch/3346071.1.iqtc04.q/" nprocshared=12 mem=30GB #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf= 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32201,71=1,72=20,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32205,71=1,72=20,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=20/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TMA+ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 14.0030740 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 0 2 0 0 0 1 1 1 1 1 1 1 1 1 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 8 3 4 5 9 10 11 12 13 14 15 16 17 1.4796 1.1132 1.1132 1.1132 1.4796 1.4796 1.4796 1.1132 1.1132 1.1132 1.1132 1.1132 1.1132 1.1132 1.1132 1.1132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 1 1 3 3 4 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 7 8 8 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 111.0457 111.046 111.0458 107.852 107.8513 107.8518 109.4713 109.4713 109.4712 109.4711 109.4709 109.4714 111.046 111.0461 111.0461 107.8513 107.8518 107.8514 111.0458 111.0458 111.0455 107.852 107.852 107.8516 111.0458 111.0454 111.0458 107.8517 107.8517 107.8522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 8 8 8 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 -59.9997 60.0003 -179.9994 180.0 -60.0 60.0003 59.9997 179.9998 -60.0 60.0 -59.9997 -179.9997 -60.0001 -179.9999 60.0002 179.9999 60.0002 -59.9998 -59.9999 179.9998 60.0002 60.0002 -60.0 -179.9996 179.9999 59.9997 -60.0 60.0 -59.9997 -180.0 -59.9999 -179.9997 60.0001 -179.9997 60.0005 -59.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 92 102 0.10000e-02 0.10000e-05 F 17 1.00e+00 60 F 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 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. NBasis= 155 RedAO= T EigKep= 5.02D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Berny optimization. local minimum Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00613 0.00638 0.00639 0.00640 0.05046 0.05076 0.05084 0.06123 0.06131 0.06143 0.06145 0.06147 0.06147 0.06150 0.06155 0.13661 0.14541 0.14581 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16060 0.29709 0.32265 0.32265 0.32265 0.32265 0.32265 0.32266 0.32266 0.32266 0.32266 0.32266 0.32270 0.34432 0.34613 0.34616 0.35126 -3.11797000e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.83847 2.05951 2.05991 2.05966 2.83826 2.83906 2.83879 2.05852 2.05977 2.05997 2.05998 2.06003 2.05956 2.05963 2.05967 2.05984 1.89640 1.89390 1.89482 1.92528 1.92672 1.92590 1.91334 1.91011 1.90965 1.91164 1.90787 1.91119 1.89768 1.89590 1.89389 1.92621 1.92433 1.92508 1.89494 1.89483 1.89330 1.92656 1.92710 1.92621 1.89460 1.89534 1.89454 1.92528 1.92677 1.92646 -1.05090 1.04607 3.14021 3.13858 -1.04763 1.04652 1.04507 -3.14115 -1.04700 1.05545 -1.04128 -3.13444 -1.04058 -3.13732 1.05271 -3.13458 1.05187 -1.04129 -1.04248 -3.13741 1.05221 1.05553 -1.03940 -3.13296 -3.13569 1.05257 -1.04099 1.05030 -1.04320 -3.13807 -1.04513 -3.13862 1.04969 -3.13940 1.05029 -1.04459 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00005 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00011 0.00002 0.00002 0.00002 0.00010 0.00010 0.00011 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 0.00004 0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00005 0.00005 0.00004 0.00004 -0.00005 -0.00006 -0.00005 0.00005 0.00006 0.00005 -0.00005 -0.00004 -0.00005 0.00004 0.00005 0.00005 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00003 0.00004 0.00002 0.00003 -0.00012 0.00006 0.00008 0.00004 0.00003 0.00004 0.00002 0.00004 0.00001 0.00002 0.00001 0.00003 0.00006 -0.00003 0.00008 -0.00006 0.00000 -0.00005 -0.00007 0.00003 -0.00003 0.00002 0.00003 0.00002 -0.00010 0.00009 0.00008 -0.00001 -0.00004 -0.00002 0.00005 0.00014 0.00002 -0.00007 -0.00003 -0.00010 0.00000 -0.00005 0.00014 -0.00002 -0.00007 0.00001 0.00076 0.00076 0.00079 0.00081 0.00081 0.00084 0.00084 0.00084 0.00087 0.00084 0.00085 0.00078 0.00083 0.00084 0.00077 0.00078 0.00079 0.00071 0.00087 0.00084 0.00087 0.00082 0.00079 0.00082 0.00088 0.00085 0.00088 0.00088 0.00093 0.00088 0.00096 0.00102 0.00096 0.00091 0.00097 0.00091 0.00008 0.00005 0.00004 0.00005 -0.00002 0.00016 0.00019 0.00006 0.00005 0.00006 0.00004 0.00006 0.00003 0.00004 0.00003 0.00005 0.00002 -0.00008 0.00003 -0.00002 0.00005 -0.00001 -0.00006 0.00003 -0.00004 0.00002 0.00003 0.00002 -0.00013 0.00004 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00008 -0.00003 -0.00002 0.00002 -0.00005 -0.00004 -0.00010 0.00008 0.00002 -0.00002 0.00006 0.00076 0.00077 0.00079 0.00082 0.00083 0.00085 0.00086 0.00086 0.00088 0.00092 0.00092 0.00086 0.00091 0.00092 0.00085 0.00086 0.00086 0.00079 0.00093 0.00091 0.00094 0.00089 0.00087 0.00090 0.00095 0.00093 0.00096 0.00094 0.00100 0.00094 0.00102 0.00107 0.00101 0.00096 0.00102 0.00096 2.83855 2.05957 2.05996 2.05971 2.83824 2.83923 2.83898 2.05858 2.05982 2.06003 2.06002 2.06010 2.05959 2.05967 2.05970 2.05989 1.89641 1.89382 1.89485 1.92526 1.92678 1.92589 1.91329 1.91013 1.90961 1.91166 1.90790 1.91121 1.89755 1.89594 1.89393 1.92625 1.92432 1.92510 1.89494 1.89492 1.89327 1.92654 1.92713 1.92616 1.89456 1.89524 1.89462 1.92530 1.92675 1.92652 -1.05014 1.04683 3.14100 3.13941 -1.04680 1.04736 1.04592 -3.14029 -1.04612 1.05637 -1.04036 -3.13359 -1.03967 -3.13640 1.05355 -3.13372 1.05273 -1.04050 -1.04155 -3.13651 1.05316 1.05642 -1.03854 -3.13206 -3.13473 1.05349 -1.04003 1.05124 -1.04220 -3.13713 -1.04411 -3.13755 1.05070 -3.13844 1.05131 -1.04363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.001730 0.000682 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.078104e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 8 3 4 5 9 10 11 12 13 14 15 16 17 1.5021 1.0898 1.0901 1.0899 1.5019 1.5024 1.5022 1.0893 1.09 1.0901 1.0901 1.0901 1.0899 1.0899 1.0899 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 4 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 7 8 8 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 108.6555 108.5124 108.5649 110.3106 110.3932 110.3458 109.6265 109.4411 109.4148 109.5289 109.313 109.5028 108.729 108.6271 108.5119 110.3635 110.256 110.2992 108.5719 108.566 108.4781 110.3838 110.4149 110.3636 108.5527 108.5949 108.5493 110.3105 110.3957 110.378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 8 8 8 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -60.2124 59.9352 179.921 179.8276 -60.0248 59.961 59.8779 -179.9746 -59.9888 60.4729 -59.661 -179.5904 -59.6211 -179.7549 60.3156 -179.5983 60.2679 -59.6616 -59.7298 -179.7606 60.2874 60.4775 -59.5534 -179.5053 -179.6616 60.3076 -59.6444 60.1776 -59.7707 -179.7982 -59.8814 -179.8296 60.1429 -179.8745 60.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0226603835 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/CRV:5.4/rA:17nCN4CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:-1.8194,-.1954,.0595;-.3397,-.1954,.0595;.1535,-1.5694,.3005;.1535,.283,-1.2509;.1535,.7003,1.129;-2.2191,-.8625,-.7369;-2.2191,.8279,-.1199;-2.2191,-.5516,1.0355;-.203,-2.2666,-.4907;-.203,-1.9558,1.2817;1.2662,-1.5995,.3058;-.203,-.3736,-2.0761;1.2662,.2934,-1.2796;-.203,1.3168,-1.4591;-.203,.3637,2.1284;-.203,1.7433,.973;1.2662,.72,1.1524; 0.000000 1.479620 0.000000 2.416213 1.479622 0.000000 2.416213 1.479622 2.416212 0.000000 2.416217 1.479629 2.416213 2.416221 0.000000 1.113186 2.147428 2.684262 2.684267 3.399005 0.000000 1.113174 2.147421 3.398990 2.684263 2.684267 1.799472 0.000000 1.113182 2.147425 2.684262 3.398997 2.684266 1.799471 1.799467 0.000000 2.684271 2.147435 1.113190 2.684270 3.399008 2.469195 3.711909 3.055330 0.000000 2.684265 2.147428 1.113179 3.398995 2.684266 3.055323 3.711903 2.469195 1.799471 0.000000 3.398996 2.147428 1.113180 2.684267 2.684263 3.711908 4.268661 3.711904 1.799477 1.799464 0.000000 2.684260 2.147422 2.684261 1.113176 3.398999 2.469195 3.055320 3.711904 2.469197 3.711903 3.055328 0.000000 3.398994 2.147425 2.684261 1.113180 2.684266 3.711909 3.711905 4.268662 3.055330 3.711904 2.469196 1.799469 0.000000 2.684263 2.147425 3.398995 1.113184 2.684267 3.055333 2.469195 3.711907 3.711916 4.268664 3.711910 1.799472 1.799471 0.000000 2.684268 2.147432 2.684263 3.399002 1.113181 3.711915 3.055330 2.469198 3.711916 2.469196 3.055321 4.268666 3.711908 3.711910 0.000000 2.684262 2.147431 3.398999 2.684273 1.113186 3.711914 2.469194 3.055324 4.268677 3.711911 3.711912 3.711910 3.055333 2.469197 1.799474 0.000000 3.398998 2.147431 2.684263 2.684270 1.113180 4.268671 3.711909 3.711908 3.711917 3.055327 2.469193 3.711908 2.469197 3.055327 1.799470 1.799479 0.000000 4.7127232 4.7127106 4.7127084 -1.05579 -0.76663 -0.76661 -0.76656 -0.64608 -0.54461 -0.54461 -0.54457 -0.45466 -0.45466 -0.41893 -0.41891 -0.41889 -0.40937 -0.40932 -0.40931 -0.01235 0.01583 0.01584 0.01586 0.02486 0.03443 0.03445 0.03446 0.05918 0.05919 0.09760 0.09762 0.09762 0.10428 0.10430 0.10431 0.14254 0.14256 0.15063 0.16973 0.16976 0.16979 0.18308 0.18311 0.18313 0.24620 0.24622 0.24623 0.25457 0.25849 0.25853 0.25856 0.34471 0.34472 0.34476 0.51283 0.58430 0.58433 0.61711 0.61713 0.61716 0.64948 0.70077 0.70078 0.70079 0.78741 0.78745 0.78748 0.89044 0.89048 0.89049 0.92374 0.92376 0.95098 0.95101 0.95102 1.00287 1.00290 1.00294 1.05011 1.09799 1.09802 1.09808 1.21342 1.21566 1.21567 1.44491 1.44493 1.44498 1.47249 1.47255 1.47255 1.79239 1.79240 1.86412 1.86414 1.86417 1.88598 1.95756 1.95758 1.95761 1.98446 1.98450 1.98454 2.00092 2.03289 2.03290 2.03293 2.08352 2.08354 2.08354 2.11802 2.11803 2.16435 2.31903 2.31905 2.31907 2.35036 2.35040 2.35041 2.53587 2.53588 2.64760 2.64763 2.64767 2.67173 2.67174 2.67176 2.72019 2.79398 2.79400 2.79404 2.84357 2.84357 2.93671 2.93672 2.93673 3.17270 3.19165 3.19168 3.19174 3.35294 3.35298 3.35299 3.38145 3.38146 3.38150 3.48603 3.48605 4.20594 4.56044 4.56047 4.56053 4.61244 -1.6344 -0.9358 0.2839 1.9046 -26.1108 -26.4789 -26.6427 0.3162 -0.0958 -0.0564 0.3000 -0.0681 -0.2319 0.3162 -0.0958 -0.0564 25.8082 14.8814 -5.1842 9.5837 5.1052 -1.5593 9.6375 5.9297 -1.1617 0.0207 -190.2984 -182.3548 -177.4736 -5.0511 1.5496 -9.5032 0.6404 -0.4871 1.1387 -66.7610 -65.8550 -60.2820 0.3034 2.7817 1.9709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/CRV:5.4/rA:17nCN4CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:-1.8424,-.1943,.0589;-.3404,-.1963,.0585;.1623,-1.5898,.3057;.1599,.2894,-1.2723;.1605,.7126,1.1446;-2.1922,-.8556,-.7336;-2.1873,.8244,-.1186;-2.1896,-.5481,1.0296;-.2002,-2.2388,-.4906;-.2123,-1.9289,1.2715;1.2522,-1.5691,.3089;-.2169,-.3764,-2.0489;1.2498,.2782,-1.2585;-.207,1.3035,-1.4301;-.2091,.3453,2.102;-.2132,1.7189,.9557;1.2504,.7034,1.1293; 0.000000 1.502054 0.000000 2.455100 1.501941 0.000000 2.452644 1.502368 2.453881 0.000000 2.452129 1.502225 2.450495 2.453719 0.000000 1.089848 2.119250 2.676363 2.670847 3.394421 0.000000 1.090059 2.117576 3.395476 2.669507 2.668396 1.789058 0.000000 1.089926 2.118150 2.672260 3.394173 2.669369 1.789846 1.789504 0.000000 2.679386 2.119699 1.089320 2.670714 3.393345 2.437305 3.670203 3.021164 0.000000 2.671404 2.118887 1.089982 3.395595 2.670634 3.015329 3.662454 2.423810 1.789136 0.000000 3.395515 2.117494 1.090089 2.673476 2.663903 3.668760 4.212102 3.661712 1.788056 1.789069 0.000000 2.668064 2.118638 2.675841 1.090094 3.395129 2.421046 3.008374 3.660387 2.428427 3.665371 3.023226 0.000000 3.394288 2.118584 2.668116 1.090124 2.674038 3.661780 3.662161 4.212863 3.004618 3.661933 2.422654 1.790108 0.000000 2.671180 2.117274 3.394181 1.089874 2.667117 3.014574 2.422985 3.661871 3.664784 4.212664 3.661298 1.790241 1.789708 0.000000 2.670790 2.118132 2.666350 3.394845 1.089910 3.662717 3.012291 2.422960 3.660489 2.421097 3.002575 4.213137 3.664103 3.659717 0.000000 2.668066 2.118686 3.392761 2.673280 1.089930 3.660287 2.418867 3.008415 4.213662 3.661355 3.657380 3.662985 3.019710 2.421676 1.789002 0.000000 3.393675 2.118167 2.668511 2.669917 1.090018 4.213322 3.659150 3.661906 3.658506 3.014664 2.416033 3.663304 2.425396 3.005793 1.789999 1.789824 0.000000 4.6681037 4.6631505 4.6568976 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 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. NBasis= 155 RedAO= T EigKep= 5.34D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 -6.43035419e-01 -3.68171754e-01 1.11678072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.038666879 0.000165344 -0.000075545 -0.000094460 -0.000112538 -0.000030385 0.012598635 -0.036070191 0.006060097 0.012775373 0.012672011 -0.034460850 0.012799709 0.023322295 0.027949307 0.010041657 0.007317895 0.008624556 0.010105057 -0.011018433 0.001944860 0.010125460 0.003840962 -0.010544101 0.002261047 0.012953928 0.007922729 0.001963187 0.009469009 -0.011536456 -0.013858343 0.005787369 -0.001053574 0.001854888 0.005239325 0.013962846 -0.013821633 -0.002005474 0.005544057 0.001986521 -0.013061620 0.007466115 0.001859074 0.000116809 -0.014944346 0.001933009 -0.014829656 -0.002347620 -0.013862301 -0.003787037 -0.004481688 0.038666879 0.013083396 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -214.294117657406 -214.294122642776 -0.000004985370 -214.294122555415 0.000000087361 -214.294123075623 -0.000000520208 -214.294123080068 -0.000000004445 -214.294123080566 -0.000000000498 -214.294123080559 0.000000000007 -214.294123081 7 2.120567394157e+02 -9.131206569411e+02 2.728186174168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=77699864. IVT= 80841 IEndB= 80841 NGot= 4026531840 MDV= 3953360905 LenX= 3953360905 LenY= 3953336439 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT678.300S 2025-02-18T12:03:07.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C C C H H H H H H H H H H H H -0.288433 -0.399024 -0.288173 -0.288163 -0.288705 0.212666 0.212763 0.212559 0.212559 0.212738 0.212664 0.212836 0.212608 0.212862 0.212732 0.212862 0.212649 1.00000 -1.03895 -0.76599 -0.76569 -0.76548 -0.64615 -0.53917 -0.53901 -0.53893 -0.46194 -0.46157 -0.41898 -0.41892 -0.41881 -0.41881 -0.41869 -0.41855 -0.01070 0.01711 0.01713 0.01717 0.01997 0.03618 0.03624 0.03627 0.06003 0.06009 0.09946 0.09950 0.09952 0.10541 0.10554 0.10569 0.14659 0.15713 0.15726 0.16574 0.16583 0.16591 0.17845 0.17856 0.17867 0.25211 0.25241 0.25253 0.25741 0.26422 0.26436 0.26454 0.35137 0.35179 0.35207 0.52138 0.57545 0.57561 0.61486 0.61524 0.61535 0.63205 0.69411 0.69465 0.69471 0.78004 0.78087 0.78096 0.89064 0.89091 0.89120 0.94030 0.94041 0.95074 0.95116 0.95164 1.00981 1.01023 1.01031 1.06432 1.10563 1.10599 1.10644 1.20739 1.20743 1.22875 1.46290 1.46432 1.46576 1.47116 1.47128 1.47219 1.82564 1.82648 1.84941 1.84964 1.84989 1.86939 1.96223 1.96414 1.96451 1.98304 1.98323 1.98338 1.99710 2.03725 2.03796 2.03843 2.09391 2.09440 2.09486 2.11309 2.11416 2.15201 2.33729 2.33788 2.33896 2.38828 2.38883 2.38902 2.58792 2.58879 2.63028 2.63071 2.63216 2.69836 2.70366 2.70479 2.70566 2.83302 2.83327 2.83344 2.88085 2.88101 2.95024 2.95084 2.95118 3.24791 3.26215 3.26232 3.26246 3.37594 3.37635 3.37651 3.42142 3.42150 3.42185 3.48623 3.48701 4.17131 4.56133 4.56203 4.56263 4.59882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C C C H H H H H H H H H H H H -0.275326 -0.414717 -0.275629 -0.275200 -0.275512 0.209672 0.209687 0.209573 0.209673 0.209804 0.209645 0.209790 0.209602 0.209757 0.209880 0.209607 0.209693 1.00000 -6.42131151e-01 -3.68225463e-01 1.11393145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6321 -0.9359 0.2831 1.9026 -26.1674 -26.5471 -26.6995 0.3020 -0.0944 -0.0599 0.3039 -0.0758 -0.2281 0.3020 -0.0944 -0.0599 26.6500 15.3944 -4.9147 9.2451 5.1281 -1.5582 9.2671 5.4522 -1.4149 0.0161 -193.1063 -183.8238 -178.8532 -5.0740 1.5736 -8.9736 0.8962 -0.4503 1.0899 -66.6614 -65.7244 -60.5716 0.3351 2.5716 1.8498 0 -214.2941231 1.654E-9 2.769E-5 0.2259526,-0.0563466,-0.1696061,0.22453,-0.0701499,-0.0444989 C01 [X(C4H12N1)] 0.0002196 0.0013306 -0.0005621 0.000010865 -0.000021063 0.000001298 -0.000016947 -0.000045751 -0.000012726 -0.000016385 0.000034431 -0.000018683 0.000004634 0.000034917 0.000004948 0.000000405 -0.000000354 0.000044339 -0.000001160 0.000000592 -0.000039195 -0.000005885 0.000009091 0.000002077 -0.000014248 -0.000024262 -0.000005041 0.000010314 0.000010733 -0.000073903 -0.000010408 -0.000041328 -0.000032087 0.000022828 -0.000004638 -0.000016384 0.000007810 0.000051077 -0.000015780 0.000027467 0.000037243 0.000008554 0.000013559 0.000050731 0.000040532 -0.000010383 -0.000061218 0.000027020 -0.000028912 -0.000018119 0.000047972 0.000006446 -0.000012084 0.000037058 62.0495 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/CRV:5.4/rA:17nCN4CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:-1.8424,-.1943,.0589;-.3404,-.1963,.0585;.1623,-1.5898,.3057;.1599,.2894,-1.2723;.1605,.7126,1.1446;-2.1922,-.8556,-.7336;-2.1873,.8244,-.1186;-2.1896,-.5481,1.0296;-.2002,-2.2388,-.4906;-.2123,-1.9289,1.2715;1.2522,-1.5691,.3089;-.2169,-.3764,-2.0489;1.2498,.2782,-1.2585;-.207,1.3035,-1.4301;-.2091,.3453,2.102;-.2132,1.7189,.9557;1.2504,.7034,1.1293; Gaussian 09 GINC-G2NODEN14 G23BLIMBURG TMA+ ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:1,3,4,5,2/E:(1,2,3,4)/CRV:5.4/rA:17nCN4CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:-1.8424,-.1943,.0589;-.3404,-.1963,.0585;.1623,-1.5898,.3057;.1599,.2894,-1.2723;.1605,.7126,1.1446;-2.1922,-.8556,-.7336;-2.1873,.8244,-.1186;-2.1896,-.5481,1.0296;-.2002,-2.2388,-.4906;-.2123,-1.9289,1.2715;1.2522,-1.5691,.3089;-.2169,-.3764,-2.0489;1.2498,.2782,-1.2585;-.207,1.3035,-1.4301;-.2091,.3453,2.102;-.2132,1.7189,.9557;1.2504,.7034,1.1293; TMA+ Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 14.0030740 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 0 2 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -3.6000000 -4.5500000 -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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3346071.1.iqtc04.q/Gau-20984.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 8 3 4 5 9 10 11 12 13 14 15 16 17 1.5021 1.0898 1.0901 1.0899 1.5019 1.5024 1.5022 1.0893 1.09 1.0901 1.0901 1.0901 1.0899 1.0899 1.0899 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 4 2 2 2 9 9 10 2 2 2 12 12 13 2 2 2 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 7 8 8 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 108.6555 108.5124 108.5649 110.3106 110.3932 110.3458 109.6265 109.4411 109.4148 109.5289 109.313 109.5028 108.729 108.6271 108.5119 110.3635 110.256 110.2992 108.5719 108.566 108.4781 110.3838 110.4149 110.3636 108.5527 108.5949 108.5493 110.3105 110.3957 110.378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 8 8 8 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 -60.2124 59.9352 179.921 179.8276 -60.0248 59.961 59.8779 -179.9746 -59.9888 60.4729 -59.661 -179.5904 -59.6211 -179.7549 60.3156 -179.5983 60.2679 -59.6616 -59.7298 -179.7606 60.2874 60.4775 -59.5534 -179.5053 -179.6616 60.3076 -59.6444 60.1776 -59.7707 -179.7982 -59.8814 -179.8296 60.1429 -179.8745 60.1772 -59.8503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00173 0.00347 0.00423 0.00469 0.04678 0.04705 0.04732 0.04745 0.04748 0.04753 0.04801 0.04841 0.05079 0.05119 0.05318 0.12744 0.12814 0.12863 0.13148 0.13673 0.14406 0.16854 0.17054 0.17246 0.17886 0.18303 0.18606 0.19951 0.20135 0.29925 0.30043 0.30223 0.34081 0.35014 0.35043 0.35066 0.35138 0.35174 0.35219 0.35283 0.35352 0.35592 0.35623 0.35747 0.35851 Angle between quadratic step and forces= 69.66 degrees. 1 2 3 0.00234113 0.00000370 0.00000000 0.00000360 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.83847 2.05951 2.05991 2.05966 2.83826 2.83906 2.83879 2.05852 2.05977 2.05997 2.05998 2.06003 2.05956 2.05963 2.05967 2.05984 1.89640 1.89390 1.89482 1.92528 1.92672 1.92590 1.91334 1.91011 1.90965 1.91164 1.90787 1.91119 1.89768 1.89590 1.89389 1.92621 1.92433 1.92508 1.89494 1.89483 1.89330 1.92656 1.92710 1.92621 1.89460 1.89534 1.89454 1.92528 1.92677 1.92646 -1.05090 1.04607 3.14021 3.13858 -1.04763 1.04652 1.04507 -3.14115 -1.04700 1.05545 -1.04128 -3.13444 -1.04058 -3.13732 1.05271 -3.13458 1.05187 -1.04129 -1.04248 -3.13741 1.05221 1.05553 -1.03940 -3.13296 -3.13569 1.05257 -1.04099 1.05030 -1.04320 -3.13807 -1.04513 -3.13862 1.04969 -3.13940 1.05029 -1.04459 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00005 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00004 0.00003 0.00004 -0.00011 0.00013 0.00019 0.00007 0.00004 0.00005 0.00004 0.00006 0.00002 0.00004 0.00003 0.00004 0.00009 -0.00005 0.00004 0.00002 -0.00003 -0.00007 -0.00006 0.00008 -0.00012 -0.00004 0.00015 -0.00001 -0.00020 0.00010 0.00007 0.00006 -0.00006 0.00002 0.00006 0.00006 -0.00002 0.00000 0.00001 -0.00011 -0.00007 -0.00012 0.00009 0.00006 -0.00008 0.00011 0.00353 0.00349 0.00345 0.00348 0.00344 0.00340 0.00356 0.00353 0.00349 0.00316 0.00314 0.00301 0.00312 0.00310 0.00298 0.00307 0.00305 0.00293 0.00286 0.00278 0.00289 0.00281 0.00274 0.00285 0.00296 0.00288 0.00299 0.00307 0.00310 0.00298 0.00312 0.00315 0.00303 0.00308 0.00311 0.00300 0.00000 0.00004 0.00003 0.00004 -0.00011 0.00013 0.00019 0.00007 0.00004 0.00005 0.00004 0.00006 0.00002 0.00004 0.00003 0.00004 0.00009 -0.00005 0.00004 0.00002 -0.00003 -0.00007 -0.00006 0.00008 -0.00012 -0.00004 0.00015 -0.00001 -0.00020 0.00010 0.00007 0.00006 -0.00006 0.00002 0.00006 0.00006 -0.00002 0.00000 0.00001 -0.00011 -0.00007 -0.00012 0.00009 0.00006 -0.00008 0.00011 0.00353 0.00349 0.00345 0.00348 0.00344 0.00340 0.00356 0.00353 0.00349 0.00316 0.00314 0.00301 0.00312 0.00310 0.00298 0.00307 0.00305 0.00293 0.00286 0.00278 0.00289 0.00281 0.00274 0.00285 0.00296 0.00288 0.00299 0.00307 0.00310 0.00298 0.00312 0.00315 0.00303 0.00308 0.00311 0.00300 2.83847 2.05955 2.05995 2.05970 2.83815 2.83919 2.83899 2.05858 2.05980 2.06002 2.06002 2.06009 2.05959 2.05967 2.05970 2.05988 1.89649 1.89385 1.89485 1.92530 1.92669 1.92583 1.91329 1.91019 1.90953 1.91160 1.90802 1.91117 1.89748 1.89600 1.89396 1.92627 1.92427 1.92510 1.89500 1.89489 1.89328 1.92656 1.92711 1.92610 1.89454 1.89522 1.89463 1.92535 1.92668 1.92657 -1.04738 1.04956 -3.13952 -3.14113 -1.04419 1.04992 1.04863 -3.13762 -1.04351 1.05861 -1.03814 -3.13143 -1.03746 -3.13422 1.05568 -3.13151 1.05492 -1.03836 -1.03963 -3.13463 1.05510 1.05834 -1.03667 -3.13011 -3.13273 1.05545 -1.03800 1.05336 -1.04010 -3.13509 -1.04201 -3.13547 1.05272 -3.13632 1.05341 -1.04159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.006395 0.002341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.266649e-07 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 1.00e+00 60 F 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 Grimme-D3(BJ) -0.0228248546 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.502054 0.000000 2.455100 1.501941 0.000000 2.452644 1.502368 2.453881 0.000000 2.452129 1.502225 2.450495 2.453719 0.000000 1.089848 2.119250 2.676363 2.670847 3.394421 0.000000 1.090059 2.117576 3.395476 2.669507 2.668396 1.789058 0.000000 1.089926 2.118150 2.672260 3.394173 2.669369 1.789846 1.789504 0.000000 2.679386 2.119699 1.089320 2.670714 3.393345 2.437305 3.670203 3.021164 0.000000 2.671404 2.118887 1.089982 3.395595 2.670634 3.015329 3.662454 2.423810 1.789136 0.000000 3.395515 2.117494 1.090089 2.673476 2.663903 3.668760 4.212102 3.661712 1.788056 1.789069 0.000000 2.668064 2.118638 2.675841 1.090094 3.395129 2.421046 3.008374 3.660387 2.428427 3.665371 3.023226 0.000000 3.394288 2.118584 2.668116 1.090124 2.674038 3.661780 3.662161 4.212863 3.004618 3.661933 2.422654 1.790108 0.000000 2.671180 2.117274 3.394181 1.089874 2.667117 3.014574 2.422985 3.661871 3.664784 4.212664 3.661298 1.790241 1.789708 0.000000 2.670790 2.118132 2.666350 3.394845 1.089910 3.662717 3.012291 2.422960 3.660489 2.421097 3.002575 4.213137 3.664103 3.659717 0.000000 2.668066 2.118686 3.392761 2.673280 1.089930 3.660287 2.418867 3.008415 4.213662 3.661355 3.657380 3.662985 3.019710 2.421676 1.789002 0.000000 3.393675 2.118167 2.668511 2.669917 1.090018 4.213322 3.659150 3.661906 3.658506 3.014664 2.416033 3.663304 2.425396 3.005793 1.789999 1.789824 0.000000 4.6681037 4.6631505 4.6568976 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. NBasis= 155 RedAO= T EigKep= 5.34D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -214.294123080563 -214.294123081 1 2.120567393092e+02 -9.131206557714e+02 2.728186163537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=77699864. IVT= 80841 IEndB= 80841 NGot= 4026531840 MDV= 3953360905 LenX= 3953360905 LenY= 3953336439 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. MDV= 4026531511 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=77532915. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.21D-15 1.85D-09 XBig12= 2.86D+01 1.21D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.21D-15 1.85D-09 XBig12= 5.29D-01 1.01D-01. 51 vectors produced by pass 2 Test12= 5.21D-15 1.85D-09 XBig12= 1.96D-03 7.31D-03. 51 vectors produced by pass 3 Test12= 5.21D-15 1.85D-09 XBig12= 2.20D-06 2.84D-04. 51 vectors produced by pass 4 Test12= 5.21D-15 1.85D-09 XBig12= 1.68D-09 5.75D-06. 19 vectors produced by pass 5 Test12= 5.21D-15 1.85D-09 XBig12= 7.62D-13 1.20D-07. 2 vectors produced by pass 6 Test12= 5.21D-15 1.85D-09 XBig12= 2.35D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 276 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.576 -0.020 65.547 -0.005 -0.015 65.581 68.063 -0.014 68.050 -0.002 -0.002 68.061 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT1456.700S 2025-02-18T12:05:10.000 -1.03895 -0.76599 -0.76569 -0.76548 -0.64615 -0.53917 -0.53901 -0.53893 -0.46194 -0.46157 -0.41898 -0.41892 -0.41881 -0.41881 -0.41869 -0.41855 -0.01070 0.01711 0.01713 0.01717 0.01997 0.03618 0.03624 0.03627 0.06003 0.06009 0.09946 0.09950 0.09952 0.10541 0.10554 0.10569 0.14659 0.15713 0.15726 0.16574 0.16583 0.16591 0.17845 0.17856 0.17867 0.25211 0.25241 0.25253 0.25741 0.26422 0.26436 0.26454 0.35137 0.35179 0.35207 0.52138 0.57545 0.57561 0.61486 0.61524 0.61535 0.63205 0.69411 0.69465 0.69471 0.78004 0.78087 0.78096 0.89064 0.89091 0.89120 0.94030 0.94041 0.95074 0.95116 0.95164 1.00981 1.01023 1.01031 1.06432 1.10563 1.10599 1.10644 1.20739 1.20743 1.22875 1.46290 1.46432 1.46576 1.47116 1.47128 1.47219 1.82564 1.82648 1.84941 1.84964 1.84989 1.86939 1.96223 1.96414 1.96451 1.98304 1.98323 1.98338 1.99710 2.03725 2.03796 2.03843 2.09391 2.09440 2.09486 2.11309 2.11416 2.15201 2.33729 2.33788 2.33896 2.38828 2.38883 2.38902 2.58792 2.58879 2.63028 2.63071 2.63216 2.69836 2.70366 2.70479 2.70566 2.83302 2.83327 2.83344 2.88085 2.88101 2.95024 2.95084 2.95118 3.24791 3.26215 3.26232 3.26246 3.37594 3.37635 3.37651 3.42142 3.42150 3.42185 3.48623 3.48701 4.17131 4.56133 4.56203 4.56263 4.59882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N C C C H H H H H H H H H H H H -0.275325 -0.414717 -0.275629 -0.275200 -0.275512 0.209672 0.209687 0.209573 0.209673 0.209804 0.209645 0.209790 0.209602 0.209757 0.209880 0.209607 0.209693 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C N C C C 0.353607 -0.414717 0.353492 0.353950 0.353669 1.00000 -6.42131209e-01 -3.68225256e-01 1.11393149e-01 6.55761794e+01 -2.03819540e-02 6.55467371e+01 -4.53412905e-03 -1.48260550e-02 6.55812310e+01 -79.0416 -51.4452 -0.0269 0.0009 0.0015 34.4935 191.0608 271.5271 302.0746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 188.4583 271.4566 302.0571 315.4213 361.8291 370.0354 452.2522 457.4165 465.3441 751.1146 951.4090 954.8415 958.9020 1081.0334 1089.2522 1091.2341 1186.1787 1195.0357 1309.5024 1310.4872 1315.1821 1443.5279 1448.5895 1450.4052 1468.9458 1472.8772 1475.7620 1480.2779 1480.9043 1494.6610 1505.4474 1511.0361 1515.4282 3085.2397 3086.8661 3090.1825 3097.3208 3185.4212 3186.8731 3187.9846 3189.0056 3190.6515 3192.6843 3196.4362 3201.5772 1.0114 1.0387 1.0410 1.0399 2.2759 2.3278 2.3286 2.3379 2.4143 3.9235 2.6125 2.6190 2.6293 1.1959 1.1979 1.1963 1.3109 1.3062 2.1209 2.0840 2.0347 1.1404 1.1361 1.1360 1.0529 1.0451 1.0415 1.0361 1.0359 1.1528 1.0672 1.0869 1.0644 1.0302 1.0303 1.0301 1.0326 1.1088 1.1090 1.1087 1.1094 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