Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 47 49 246 (5D, 7F) def2SVP 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 172.1385 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.377,-.5696,0;-1.9819,-.5696,0;-1.2843,.6381,0;-1.982,1.8466,-.0012;-3.3768,1.8466,-.0017;-4.0744,.6383,-.0007;-3.9268,-1.5219,.0004;-1.4324,-1.5221,.0013;-1.4318,2.7988,-.0013;-3.9269,2.7988,-.0026;-5.174,.6385,-.0009;.2557,.6382,.0009;1.0231,-.6969,.0018;.3237,-1.9036,.0018;2.4186,-.6994,.003;1.0191,-3.1131,.0018;-.7759,-1.9019,.0005;3.1137,-1.9087,.0034;2.9698,.2521,.003;2.4139,-3.1156,.0025;.4675,-4.0644,.0013;4.2134,-1.911,.0044;2.9621,-4.0688,.0026;.8891,1.7256,.0009; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=BP_T.log chk=BP_T.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 13 13 14 14 15 15 16 16 18 18 20 2 6 7 3 8 4 12 5 9 6 10 11 17 13 24 14 15 16 17 18 19 20 21 20 22 23 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.54 1.3948 1.0997 1.3951 1.0998 1.0996 0.7584 1.54 1.2584 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 3 3 13 12 12 14 13 13 16 13 13 18 14 14 20 8 15 15 20 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 17 13 24 24 14 15 15 16 17 17 18 19 19 20 21 21 14 20 22 22 18 23 23 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 150.0331 119.8865 120.2269 119.8865 120.0128 119.993 119.9942 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 150.0331 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 2 3 3 24 24 12 12 15 15 12 12 14 14 13 13 17 17 13 16 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 17 13 13 13 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 260 A 246 A 420 260 774.8433549195 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00564 0.01209 0.01440 0.01509 0.01698 0.01880 0.01949 0.02088 0.02149 0.02154 0.02155 0.02155 0.02156 0.02156 0.02157 0.02159 0.02170 0.02190 0.02275 0.02393 0.02497 0.09046 0.12130 0.15235 0.15920 0.15995 0.15998 0.16000 0.16000 0.16024 0.16202 0.19287 0.20556 0.21858 0.22009 0.22104 0.22557 0.23482 0.23618 0.27131 0.29212 0.31090 0.33071 0.33709 0.33710 0.33718 0.33725 0.33726 0.33730 0.33756 0.33770 0.36591 0.38515 0.40078 0.41947 0.42274 0.43535 0.45324 0.45995 0.46455 0.46465 0.46647 0.47480 0.51079 0.55695 -1.03821904e-07 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 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 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 2.62438 2.64402 2.06401 2.67303 2.06178 2.67511 2.74053 2.62685 2.06292 2.63957 2.06403 2.06313 4.43107 2.74046 2.49820 2.67301 2.67515 2.62445 2.06187 2.62683 2.06292 2.64400 2.06401 2.63958 2.06403 2.06313 2.10634 2.08279 2.09394 2.10082 2.08805 2.09411 2.06668 2.12526 2.09019 2.10358 2.08639 2.09293 2.10312 2.08485 2.09516 2.08527 2.09815 2.09974 1.69521 2.25087 2.01615 2.01616 2.12559 2.08991 2.06665 2.10073 2.09466 2.08758 2.10369 2.08628 2.09294 2.10647 2.08270 2.09389 1.69331 2.10307 2.08484 2.09523 2.08521 2.09815 2.09980 -0.02433 3.09561 3.13419 -0.02906 -0.00151 -3.13604 3.12305 -0.01148 0.03709 3.12933 -3.08277 0.00947 2.14303 -1.02013 -0.02486 -3.14103 -3.11812 0.04889 0.45239 -2.68895 -2.73920 0.40264 -0.00037 -3.13145 3.11571 -0.01537 0.01388 -3.13478 -3.13829 -0.00376 2.06731 0.45380 -2.73747 -2.68804 0.40388 3.12973 0.01053 0.03717 -3.08202 -3.11851 0.04850 -0.02493 -3.14110 -0.02431 3.13425 3.09498 -0.02965 -1.02071 2.14311 -0.00042 -3.13142 3.11565 -0.01535 -0.00166 -3.13611 3.12286 -0.01159 0.01404 -3.13470 -3.13821 -0.00376 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 -0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00015 -0.00001 -0.00000 -0.00004 0.00000 0.00001 -0.00170 -0.00003 -0.00007 0.00002 -0.00003 -0.00003 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00006 -0.00009 -0.00002 -0.00000 0.00002 0.00002 0.00003 -0.00005 -0.00000 0.00003 -0.00002 0.00031 -0.00001 0.00003 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00015 0.00016 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00047 0.00002 0.00003 -0.00006 0.00001 0.00002 -0.00003 0.00008 0.00009 0.00011 0.00012 0.00006 0.00007 0.00003 0.00004 -0.00017 -0.00019 -0.00018 -0.00020 0.00017 0.00018 0.00013 0.00022 0.00014 0.00023 -0.00020 -0.00001 -0.00022 -0.00002 0.00001 0.00001 -0.00008 -0.00008 -0.00010 -0.00011 -0.00010 -0.00011 -0.00023 -0.00003 -0.00007 -0.00022 -0.00026 -0.00019 -0.00029 -0.00014 -0.00024 0.00017 0.00026 0.00013 0.00022 0.00004 0.00006 0.00013 0.00016 0.00007 -0.00003 -0.00001 -0.00000 -0.00009 -0.00009 0.00009 0.00009 0.00006 0.00006 -0.00010 -0.00010 -0.00011 -0.00010 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00007 0.00000 -0.00001 -0.00004 0.00003 0.00007 -0.00004 -0.00001 0.00001 -0.00003 -0.00002 -0.00000 -0.00003 -0.00000 0.00006 -0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00005 0.00001 0.00006 -0.00007 0.00001 -0.00007 0.00006 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00021 0.00001 0.00005 -0.00006 -0.00009 0.00003 0.00005 0.00002 -0.00013 0.00012 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00006 0.00027 -0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00015 -0.00009 -0.00020 -0.00014 0.00000 0.00005 0.00005 0.00010 0.00017 0.00012 0.00011 0.00006 -0.00002 0.00004 -0.00004 -0.00009 0.00000 -0.00004 0.00007 -0.00004 0.00002 -0.00009 -0.00010 0.00006 -0.00006 0.00010 0.00012 0.00008 -0.00004 -0.00009 0.00005 0.00004 -0.00018 0.00015 -0.00007 -0.00002 -0.00025 0.00020 -0.00004 0.00010 0.00012 -0.00012 -0.00009 -0.00016 -0.00020 0.00007 0.00003 0.00008 -0.00016 0.00000 0.00008 -0.00002 0.00005 0.00004 0.00008 0.00009 0.00013 0.00004 -0.00000 -0.00004 -0.00008 0.00001 -0.00003 0.00001 0.00001 0.00005 0.00000 -0.00016 -0.00003 0.00001 0.00003 0.00000 -0.00000 -0.00174 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00000 0.00003 -0.00008 0.00005 -0.00005 0.00001 0.00004 0.00003 0.00012 -0.00015 -0.00001 -0.00007 0.00008 -0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00010 -0.00000 0.00008 -0.00008 -0.00009 0.00001 0.00007 0.00001 -0.00029 0.00028 -0.00008 -0.00001 0.00009 -0.00006 -0.00002 0.00008 0.00074 0.00002 0.00006 -0.00008 0.00004 0.00003 -0.00007 -0.00007 -0.00000 -0.00009 -0.00002 0.00006 0.00012 0.00008 0.00014 -0.00000 -0.00007 -0.00007 -0.00014 0.00016 0.00022 0.00008 0.00013 0.00014 0.00019 -0.00013 -0.00005 -0.00020 -0.00011 -0.00009 0.00007 -0.00014 0.00002 0.00002 -0.00004 -0.00014 -0.00020 -0.00018 0.00001 -0.00024 -0.00007 -0.00033 -0.00020 -0.00054 0.00005 -0.00028 0.00026 0.00038 0.00001 0.00012 -0.00012 -0.00014 0.00021 0.00019 0.00016 -0.00018 -0.00000 0.00008 -0.00012 -0.00004 0.00013 0.00017 0.00015 0.00019 -0.00006 -0.00011 -0.00014 -0.00018 2.62439 2.64399 2.06401 2.67304 2.06183 2.67511 2.74037 2.62682 2.06292 2.63960 2.06403 2.06313 4.42933 2.74046 2.49821 2.67299 2.67511 2.62443 2.06187 2.62681 2.06292 2.64396 2.06401 2.63960 2.06403 2.06312 2.10637 2.08271 2.09398 2.10078 2.08806 2.09415 2.06671 2.12538 2.09004 2.10358 2.08632 2.09301 2.10312 2.08490 2.09512 2.08527 2.09819 2.09971 1.69531 2.25086 2.01624 2.01608 2.12550 2.08992 2.06672 2.10074 2.09437 2.08787 2.10361 2.08627 2.09303 2.10641 2.08268 2.09398 1.69405 2.10309 2.08490 2.09515 2.08526 2.09818 2.09972 -0.02440 3.09560 3.13410 -0.02908 -0.00145 -3.13592 3.12313 -0.01135 0.03709 3.12926 -3.08284 0.00934 2.14319 -1.01991 -0.02477 -3.14090 -3.11798 0.04908 0.45226 -2.68900 -2.73940 0.40252 -0.00046 -3.13138 3.11557 -0.01535 0.01390 -3.13481 -3.13843 -0.00396 2.06713 0.45381 -2.73772 -2.68811 0.40355 3.12953 0.01000 0.03723 -3.08230 -3.11825 0.04888 -0.02492 -3.14098 -0.02443 3.13411 3.09519 -0.02946 -1.02056 2.14293 -0.00043 -3.13135 3.11553 -0.01539 -0.00153 -3.13594 3.12301 -0.01140 0.01398 -3.13480 -3.13835 -0.00395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.001496 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.129035e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 13 13 14 14 15 15 16 16 18 18 20 2 6 7 3 8 4 12 5 9 6 10 11 17 13 24 14 15 16 17 18 19 20 21 20 22 23 1.3888 1.3992 1.0922 1.4145 1.091 1.4156 1.4502 1.3901 1.0916 1.3968 1.0922 1.0918 2.3448 1.4502 1.322 1.4145 1.4156 1.3888 1.0911 1.3901 1.0917 1.3991 1.0922 1.3968 1.0922 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 3 3 13 12 12 14 13 13 16 13 13 18 14 14 20 8 15 15 20 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 17 13 24 24 14 15 15 16 17 17 18 19 19 20 21 21 14 20 22 22 18 23 23 120.6843 119.335 119.9737 120.3684 119.6364 119.9836 118.4123 121.7685 119.7591 120.5265 119.5415 119.916 120.4999 119.4533 120.044 119.4773 120.215 120.3064 97.1286 128.9652 115.5171 115.5177 121.7874 119.743 118.4102 120.363 120.015 119.6096 120.5325 119.5349 119.9165 120.6918 119.3298 119.9713 97.0198 120.497 119.4525 120.0477 119.4739 120.2153 120.3095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 2 3 3 24 24 12 12 15 15 12 12 14 14 13 13 17 17 13 16 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 18 18 20 20 20 20 20 20 20 3 8 3 8 5 11 5 11 4 12 4 12 17 17 5 9 5 9 13 24 13 24 6 10 6 10 1 11 1 11 14 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 8 8 20 22 20 22 18 23 18 23 16 23 16 -1.394 177.3652 179.5756 -1.6652 -0.0865 -179.682 178.9377 -0.6578 2.1252 179.2976 -176.6297 0.5427 122.7866 -58.4494 -1.4242 -179.968 -178.655 2.8011 25.9203 -154.0658 -156.9446 23.0694 -0.0212 -179.4188 178.5171 -0.8804 0.7952 -179.6096 -179.8107 -0.2156 118.4479 26.0006 -156.8456 -154.0133 23.1404 179.3203 0.6036 2.1299 -176.5867 -178.6777 2.779 -1.4283 -179.9716 -1.3926 179.5795 177.3293 -1.6986 -58.4826 122.791 -0.0243 -179.4174 178.5134 -0.8796 -0.095 -179.6859 178.9266 -0.6642 0.8047 -179.6049 -179.8059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0134876268 C-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 0 172.1385 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8.152951 9.727494 9.399799 5.429684 3.889684 3.413128 3.412999 2.165365 4.320704 2.165471 4.320988 1.099604 2.494641 2.494420 0.000000 4.844366 3.675661 2.430306 2.873638 4.267627 5.081195 5.808550 3.992108 2.557001 4.934172 6.159795 1.258400 2.426202 3.672951 2.867016 4.840445 3.991397 4.261053 2.549555 5.075677 5.805282 4.927041 6.154088 0.000000 C13H10O(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 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2.172443 1.091648 2.153511 3.407093 4.974682 4.331404 0.000000 3.407193 3.887502 3.422436 2.149049 1.092238 2.161412 4.311834 4.977786 2.471626 0.000000 2.164955 3.410439 3.909827 3.408881 2.163809 1.091761 2.494280 4.304737 4.307666 2.494579 0.000000 3.769021 2.502799 1.450225 2.478924 3.755932 4.267938 4.646861 2.738481 2.692026 4.626671 5.359691 0.000000 4.526371 3.151387 2.617493 3.837282 5.028428 5.316297 5.194504 2.878235 4.088709 5.959840 6.388791 1.450191 0.000000 4.461891 3.208180 3.152011 4.430129 5.407785 5.428243 4.927489 2.704444 4.871102 6.394765 6.424452 2.502990 1.414495 0.000000 5.816232 4.429036 3.836905 4.954160 6.224671 6.596904 6.456497 4.058976 5.018524 7.102739 7.677277 2.478713 1.415629 2.431092 0.000000 5.666102 4.461656 4.526875 5.817342 6.784252 6.727274 5.974248 3.765250 6.223027 7.776651 7.686449 3.769120 2.432184 1.388797 2.790791 0.000000 3.767236 2.706203 2.880112 4.061141 4.834830 4.720058 4.191151 2.344823 4.645694 5.822165 5.650851 2.739400 2.176081 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5.648503 7.945682 9.737162 9.754186 5.359725 3.909893 3.410529 3.408865 2.164949 4.304553 2.163843 4.307684 1.091759 2.494240 2.494693 0.000000 4.746247 3.618310 2.345760 2.765321 4.138146 4.965094 5.707230 3.973953 2.469675 4.788219 6.029217 1.321993 2.345739 3.618270 2.765239 4.746119 3.974429 4.138026 2.469488 4.965009 5.707096 4.788021 6.029132 0.000000 C13H10O(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7746,-1.5513,.5704;-1.506,-.9866,.5507;-1.3086,.3102,.0213;-2.4377,1.0278,-.4415;-3.7035,.4547,-.4018;-3.8809,-.8386,.0951;-2.9066,-2.5565,.9768;-.6624,-1.5405,.9651;-2.3065,2.0299,-.8542;-4.5611,1.0206,-.7723;-4.8756,-1.288,.1189;-.0001,.9349,-.0006;1.3085,.3102,-.0221;1.5066,-.9862,-.5522;2.437,1.0277,.4423;2.7754,-1.5507,-.5707;.6639,-1.5403,-.9685;3.7029,.4548,.4036;2.3051,2.0295,.8553;3.881,-.8382,-.0938;2.908,-2.5556,-.9776;4.56,1.0207,.7754;4.8758,-1.2875,-.1167;-.0001,2.2569,-.0008; 1.7761001 0.4003085 0.3400551 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= 260 260 260 260 260 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 2.0317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C H H H H H C C C C C H C H C H H H O 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 17 -0.01094 0.03850 0.05191 0.02020 -0.02075 0.02482 0.00103 -0.00025 -0.00235 0.00162 -0.00200 0.04407 0.05273 0.03867 0.02005 -0.01078 -0.00024 -0.02074 -0.00234 0.02475 0.00103 0.00161 -0.00200 0.35278 -6.14698 21.63980 29.17711 11.35641 -11.66614 13.95260 2.30705 -0.55753 -5.25390 3.61064 -4.47893 24.76993 29.63940 21.73530 11.26910 -6.06173 -0.54100 -11.65884 -5.24024 13.91269 2.31215 3.60358 -4.46872 -106.92836 -2.19339 7.72162 10.41112 4.05225 -4.16277 4.97863 0.82321 -0.19894 -1.87472 1.28836 -1.59819 8.83853 10.57607 7.75570 4.02110 -2.16298 -0.19304 -4.16016 -1.86985 4.96439 0.82503 1.28585 -1.59455 -38.15470 -2.05041 7.21826 9.73243 3.78809 -3.89140 4.65409 0.76955 -0.18597 -1.75251 1.20438 -1.49401 8.26236 9.88664 7.25012 3.75897 -2.02198 -0.18046 -3.88897 -1.74796 4.64077 0.77125 1.20203 -1.49060 -35.66746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.047942 -0.060171 0.138232 -0.054312 0.040369 -0.067962 0.004105 0.002272 0.014134 0.003333 0.006555 -0.332009 0.138177 -0.060042 -0.054211 0.047870 0.002250 0.040259 0.014328 -0.067751 0.004085 0.003342 0.006536 2.656897 0.032544 -0.064876 0.026258 -0.068004 0.033713 -0.073767 0.000176 0.006058 0.000168 0.000654 -0.005044 -0.308110 0.026517 -0.064457 -0.067654 0.032476 0.006092 0.033632 0.000073 -0.073531 0.000200 0.000646 -0.005021 -2.013116 -0.080487 0.125047 -0.164490 0.122316 -0.074082 0.141729 -0.004281 -0.008330 -0.014302 -0.003987 -0.001511 0.640119 -0.164694 0.124499 0.121865 -0.080346 -0.008342 -0.073891 -0.014400 0.141282 -0.004285 -0.003988 -0.001515 -0.643780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.012394 0.018243 0.109441 -0.005235 0.006351 0.005452 0.002584 -0.006470 -0.000444 0.003811 0.010337 -0.000041 -0.110305 -0.018428 0.005149 -0.012489 0.006493 -0.006322 0.000414 -0.005456 -0.002587 -0.003810 -0.010319 -0.020970 -0.000043 -0.000045 0.000036 -0.000037 0.000013 0.000050 -0.000003 0.000019 0.000009 -0.000001 -0.000006 -0.000091 0.000036 -0.000045 -0.000037 -0.000043 0.000019 0.000013 0.000009 0.000049 -0.000003 -0.000001 -0.000006 0.000552 -0.000050 0.000097 0.000008 0.000026 -0.000071 0.000141 -0.000002 -0.000009 0.000001 -0.000003 0.000002 0.000000 -0.000008 -0.000097 -0.000026 0.000050 0.000009 0.000070 -0.000001 -0.000140 0.000002 0.000003 -0.000002 -0.000003 3.0E-4 4.0E-4 1.0 -0.486 0.874 -2.0E-4 0.874 0.486 -5.0E-4 -0.0805 0.0257 0.0548 -10.801 3.442 7.358 -3.854 1.228 2.626 -3.603 1.148 2.454 1 C 13 -0.6603 0.751 -5.0E-4 0.751 0.6603 -2.0E-4 -2.0E-4 5.0E-4 1.0 -0.0809 -0.0441 0.125 -10.858 -5.922 16.78 -3.875 -2.113 5.988 -3.622 -1.975 5.597 2 C 13 -1.0E-4 0.0 1.0 -0.5218 0.8531 -1.0E-4 0.8531 0.5218 1.0E-4 -0.1645 -0.0407 0.2052 -22.073 -5.46 27.533 -7.876 -1.948 9.824 -7.363 -1.821 9.184 3 C 13 0.3206 0.9472 -1.0E-4 0.9472 -0.3206 3.0E-4 -2.0E-4 1.0E-4 1.0 -0.0698 -0.0525 0.1223 -9.363 -7.05 16.414 -3.341 -2.516 5.857 -3.123 -2.352 5.475 4 C 13 -1.0E-4 7.0E-4 1.0 -0.5176 0.8556 -6.0E-4 0.8556 0.5176 -2.0E-4 -0.0741 0.0299 0.0442 -9.941 4.008 5.933 -3.547 1.43 2.117 -3.316 1.337 1.979 5 C 13 -0.5148 0.8573 -4.0E-4 0.8573 0.5148 -6.0E-4 3.0E-4 7.0E-4 1.0 -0.077 -0.0647 0.1417 -10.338 -8.681 19.019 -3.689 -3.097 6.786 -3.448 -2.896 6.344 6 C 13 3.0E-4 2.0E-4 1.0 -0.4442 0.8959 -0.0 0.8959 0.4442 -4.0E-4 -0.0043 -0.0011 0.0054 -2.284 -0.59 2.874 -0.815 -0.21 1.025 -0.762 -0.197 0.959 7 H 1 -0.0019 -2.0E-4 1.0 0.8003 0.5997 0.0017 -0.5997 0.8003 -0.001 -0.0083 -0.0026 0.0109 -4.445 -1.374 5.819 -1.586 -0.49 2.076 -1.483 -0.458 1.941 8 H 1 -3.0E-4 -1.0E-4 1.0 0.0317 0.9995 1.0E-4 0.9995 -0.0317 3.0E-4 -0.0143 2.0E-4 0.0141 -7.631 0.082 7.549 -2.723 0.029 2.694 -2.545 0.027 2.518 9 H 1 -4.0E-4 9.0E-4 1.0 -0.5781 0.816 -0.001 0.816 0.5781 -2.0E-4 -0.004 -0.002 0.006 -2.127 -1.091 3.219 -0.759 -0.389 1.149 -0.71 -0.364 1.074 10 H 1 -0.5053 0.8629 -5.0E-4 0.0 5.0E-4 1.0 0.8629 0.5053 -3.0E-4 -0.0111 -0.0015 0.0126 -5.921 -0.806 6.727 -2.113 -0.288 2.4 -1.975 -0.269 2.244 11 H 1 1.0 0.0017 1.0E-4 -0.0017 1.0 -0.0 -1.0E-4 0.0 1.0 -0.332 -0.3081 0.6401 -44.552 -41.345 85.898 -15.897 -14.753 30.65 -14.861 -13.791 28.652 12 C 13 -1.0E-4 -0.0 1.0 0.5236 0.8519 1.0E-4 0.8519 -0.5236 1.0E-4 -0.1647 -0.0413 0.206 -22.1 -5.54 27.64 -7.886 -1.977 9.863 -7.372 -1.848 9.22 13 C 13 0.6637 0.748 5.0E-4 0.748 -0.6637 -2.0E-4 -2.0E-4 -5.0E-4 1.0 -0.0808 -0.0437 0.1245 -10.844 -5.863 16.707 -3.869 -2.092 5.961 -3.617 -1.956 5.573 14 C 13 -0.321 0.9471 1.0E-4 0.9471 0.321 3.0E-4 -2.0E-4 -1.0E-4 1.0 -0.0694 -0.0525 0.1219 -9.313 -7.04 16.353 -3.323 -2.512 5.835 -3.106 -2.348 5.455 15 C 13 3.0E-4 -4.0E-4 1.0 0.4875 0.8731 2.0E-4 0.8731 -0.4875 -5.0E-4 -0.0803 0.0255 0.0548 -10.782 3.422 7.359 -3.847 1.221 2.626 -3.596 1.142 2.455 16 C 13 -0.0019 2.0E-4 1.0 0.8012 -0.5984 0.0017 0.5984 0.8012 0.001 -0.0083 -0.0026 0.0109 -4.451 -1.388 5.838 -1.588 -0.495 2.083 -1.485 -0.463 1.947 17 H 1 -1.0E-4 -7.0E-4 1.0 0.5176 0.8556 6.0E-4 0.8556 -0.5176 -2.0E-4 -0.0739 0.0298 0.0441 -9.915 4.0 5.916 -3.538 1.427 2.111 -3.307 1.334 1.973 18 C 13 -3.0E-4 1.0E-4 1.0 -0.029 0.9996 -1.0E-4 0.9996 0.029 3.0E-4 -0.0144 1.0E-4 0.0143 -7.683 0.032 7.651 -2.742 0.012 2.73 -2.563 0.011 2.552 19 H 1 0.5157 0.8568 4.0E-4 0.8568 -0.5157 -6.0E-4 3.0E-4 -7.0E-4 1.0 -0.0768 -0.0645 0.1413 -10.308 -8.651 18.959 -3.678 -3.087 6.765 -3.438 -2.886 6.324 20 C 13 3.0E-4 -2.0E-4 1.0 0.4469 0.8946 0.0 0.8946 -0.4469 -4.0E-4 -0.0043 -0.0011 0.0054 -2.286 -0.583 2.869 -0.816 -0.208 1.024 -0.763 -0.194 0.957 21 H 1 -4.0E-4 -9.0E-4 1.0 0.5772 0.8166 0.001 0.8166 -0.5772 -2.0E-4 -0.004 -0.002 0.006 -2.128 -1.093 3.22 -0.759 -0.39 1.149 -0.71 -0.364 1.074 22 H 1 0.5057 0.8627 5.0E-4 0.0 -5.0E-4 1.0 0.8627 -0.5057 -3.0E-4 -0.0111 -0.0015 0.0126 -5.906 -0.808 6.715 -2.107 -0.288 2.396 -1.97 -0.27 2.24 23 H 1 -1.97452548e-03 -7.00202612e-01 -1.34828250e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 1 1 1 1 1 6 6 6 6 6 1 6 1 6 1 1 1 8 0.000927525 0.000906781 -0.000021143 -0.044981271 0.009251074 0.000095273 0.049611694 -0.002648517 -0.000027882 -0.005760416 0.016856007 0.000022499 0.002835428 0.003885831 0.000021277 -0.010846591 -0.000849257 -0.000055018 0.003382959 0.003831780 0.000003528 -0.149551391 0.090085547 0.000128886 -0.002758531 -0.004544361 -0.000018624 0.003427059 -0.004130689 0.000011569 0.004875962 0.000204239 0.000006157 -0.038149865 -0.066075233 -0.000000014 -0.027061492 0.041252566 0.000028078 0.030459004 -0.034360443 -0.000095295 0.017460515 0.003390635 -0.000022519 0.000332063 0.001240345 0.000021151 0.152636545 -0.084758204 -0.000128880 0.001949339 0.004376251 -0.000021276 -0.002562097 -0.004668296 0.000018620 0.004671317 -0.009816397 0.000055022 0.001635413 0.004841104 -0.000003526 -0.005288580 0.000911517 -0.000011569 -0.002253290 0.004328123 -0.000006157 0.015008701 0.026489597 -0.000000156 0.152636545 0.032906586 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 2.0348 2.0424 2.0497 2.0506 2.0497 2.0486 2.0481 2.0480 2.0480 2.0480 2.0483 2.0481 2.0480 2.0481 2.0481 2.0492 2.0478 2.0467 2.0460 2.0447 2.0441 2.0443 2.0431 2.0448 2.0435 2.0431 2.0428 2.0427 open 1 1 1 -575.919401160740 -575.919410432287 -0.000009271547 -575.919411229963 -0.000000797676 -575.919411272259 -0.000000042297 -575.919411285937 -0.000000013677 -575.919411287421 -0.000000001485 -575.919411288051 -0.000000000629 -575.919411288430 -0.000000000379 -575.919411288644 -0.000000000214 -575.919411288706 -0.000000000062 -575.919411288744 -0.000000000038 -575.919411288768 -0.000000000024 -575.919411288771 -0.000000000003 -575.919411288778 -0.000000000007 -575.919411288777 0.000000000001 -575.919411288780 -0.000000000002 -575.919411288780 -0.000000000000 -575.919411289 17 2.0427 5.697992155072e+02 -2.877239254051e+03 9.607030387692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145583226 LenY= 3145515185 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0427 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C H H H H H C C C C C H C H C H H H O 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 17 -0.01935 0.03816 0.00529 0.03511 -0.02482 0.03173 0.00136 -0.00204 -0.00238 0.00139 -0.00257 0.06977 0.00533 0.03816 0.03511 -0.01933 -0.00204 -0.02480 -0.00237 0.03170 0.00136 0.00139 -0.00257 0.37568 -10.87895 21.45026 2.97438 19.73556 -13.95018 17.83287 3.03998 -4.56940 -5.30881 3.09624 -5.74434 39.21737 2.99668 21.44963 19.73738 -10.86784 -4.56567 -13.93893 -5.30593 17.81934 3.03921 3.09566 -5.74012 -113.86704 -3.88188 7.65399 1.06133 7.04214 -4.97777 6.36321 1.08474 -1.63048 -1.89432 1.10482 -2.04972 13.99373 1.06929 7.65376 7.04279 -3.87791 -1.62915 -4.97376 -1.89329 6.35838 1.08447 1.10461 -2.04822 -40.63059 -3.62883 7.15504 0.99215 6.58307 -4.65328 5.94840 1.01403 -1.52419 -1.77083 1.03279 -1.91611 13.08151 0.99959 7.15482 6.58368 -3.62512 -1.52294 -4.64953 -1.76987 5.94389 1.01377 1.03260 -1.91470 -37.98196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.045816 -0.076256 0.079864 -0.061948 0.043878 -0.079657 0.004693 -0.000972 0.009135 0.003950 0.010193 -0.349383 0.079742 -0.076123 -0.061749 0.045771 -0.001001 0.043821 0.009124 -0.079514 0.004688 0.003955 0.010194 2.794724 0.015785 -0.011774 0.051339 -0.026368 0.023511 -0.060633 -0.000837 0.005704 -0.001432 0.000028 -0.006981 -0.319309 0.051295 -0.011561 -0.026172 0.015708 0.005707 0.023445 -0.001446 -0.060509 -0.000836 0.000023 -0.006975 -2.088818 -0.061601 0.088029 -0.131203 0.088316 -0.067389 0.140290 -0.003856 -0.004732 -0.007704 -0.003978 -0.003212 0.668692 -0.131037 0.087684 0.087921 -0.061478 -0.004706 -0.067265 -0.007679 0.140024 -0.003853 -0.003978 -0.003219 -0.705906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.010874 -0.008240 0.080624 -0.024394 0.013612 -0.007775 0.001696 -0.006025 0.001410 0.004655 0.010241 -0.000000 -0.080682 0.008362 0.024578 -0.010922 0.006015 -0.013661 -0.001417 0.007881 -0.001696 -0.004653 -0.010227 -0.000220 0.009895 -0.036667 0.048730 -0.048982 0.017135 -0.036552 0.000612 0.003371 0.009650 -0.000251 -0.002214 0.015941 0.048878 -0.036823 -0.049130 0.009988 0.003375 0.017240 0.009670 -0.036762 0.000620 -0.000244 -0.002202 -1.076806 -0.043877 0.095421 -0.021768 0.108019 -0.043127 0.087688 -0.000646 -0.005768 -0.005605 -0.000909 0.003818 0.000099 0.021726 -0.095450 -0.108026 0.043888 0.005790 0.043129 0.005604 -0.087705 0.000647 0.000904 -0.003829 0.000213 -0.1045 0.4139 0.9043 -0.3797 0.8238 -0.4209 0.9192 0.3873 -0.071 -0.0828 0.0332 0.0496 -11.115 4.454 6.66 -3.966 1.589 2.377 -3.707 1.486 2.222 1 C 13 0.8451 -0.3776 0.3785 0.5117 0.7765 -0.3678 -0.1551 0.5045 0.8494 -0.089 -0.0624 0.1514 -11.943 -8.374 20.317 -4.262 -2.988 7.25 -3.984 -2.793 6.777 2 C 13 -0.2726 0.2104 0.9388 -0.5643 0.7554 -0.3331 0.7793 0.6206 0.0871 -0.1502 7.0E-4 0.1495 -20.159 0.095 20.064 -7.193 0.034 7.159 -6.724 0.032 6.693 3 C 13 -0.2304 0.8064 -0.5446 0.9449 0.3191 0.0728 -0.2325 0.4978 0.8355 -0.0924 -0.074 0.1663 -12.392 -9.925 22.317 -4.422 -3.541 7.963 -4.134 -3.31 7.444 4 C 13 -0.1574 0.3731 0.9144 -0.5109 0.7616 -0.3987 0.8451 0.5299 -0.0707 -0.0879 0.037 0.051 -11.8 4.959 6.841 -4.211 1.77 2.441 -3.936 1.654 2.282 5 C 13 -0.4348 0.8204 -0.3714 0.8893 0.4561 -0.0336 -0.1418 0.3449 0.9279 -0.0962 -0.0823 0.1785 -12.91 -11.039 23.949 -4.607 -3.939 8.546 -4.306 -3.682 7.988 6 C 13 -0.1152 0.2504 0.9613 -0.2441 0.9309 -0.2717 0.9629 0.2659 0.0462 -0.0041 -0.0011 0.0052 -2.186 -0.583 2.77 -0.78 -0.208 0.988 -0.729 -0.195 0.924 7 H 1 -0.1822 0.3245 0.9282 0.8633 0.5047 -0.007 -0.4707 0.8 -0.3721 -0.0074 -0.0045 0.0119 -3.954 -2.413 6.366 -1.411 -0.861 2.272 -1.319 -0.805 2.124 8 H 1 -0.3662 0.3984 0.841 0.2335 0.9142 -0.3313 0.9008 -0.075 0.4278 -0.0146 0.001 0.0136 -7.769 0.512 7.257 -2.772 0.183 2.589 -2.591 0.171 2.421 9 H 1 -0.1959 0.3967 0.8968 -0.5234 0.731 -0.4378 0.8292 0.5552 -0.0644 -0.0043 -0.0028 0.0071 -2.308 -1.473 3.781 -0.824 -0.526 1.349 -0.77 -0.491 1.261 10 H 1 -0.3943 0.8325 -0.3893 -0.1446 0.3622 0.9208 0.9076 0.4193 -0.0224 -0.0136 -0.0014 0.015 -7.266 -0.727 7.992 -2.593 -0.259 2.852 -2.424 -0.242 2.666 11 H 1 0.9999 1.0E-4 -0.0157 -1.0E-4 1.0 -1.0E-4 0.0157 1.0E-4 0.9999 -0.3496 -0.3193 0.6689 -46.917 -42.848 89.766 -16.741 -15.289 32.031 -15.65 -14.293 29.943 12 C 13 -0.2735 -0.2107 0.9385 0.564 0.7552 0.3339 0.7792 -0.6207 0.0877 -0.1502 6.0E-4 0.1495 -20.15 0.087 20.063 -7.19 0.031 7.159 -6.721 0.029 6.692 13 C 13 0.8445 0.3774 0.38 -0.5123 0.776 0.368 -0.156 -0.5054 0.8487 -0.089 -0.0623 0.1513 -11.937 -8.366 20.303 -4.259 -2.985 7.244 -3.982 -2.79 6.772 14 C 13 0.2288 0.8062 0.5456 0.945 -0.3184 0.0743 -0.2337 -0.4986 0.8347 -0.0923 -0.0739 0.1662 -12.386 -9.916 22.302 -4.42 -3.538 7.958 -4.132 -3.308 7.439 15 C 13 -0.1055 -0.4145 0.9039 0.3792 0.8235 0.4219 0.9193 -0.3872 -0.0703 -0.0828 0.0332 0.0496 -11.107 4.45 6.657 -3.963 1.588 2.375 -3.705 1.484 2.22 16 C 13 -0.1831 -0.3256 0.9276 0.8638 -0.5038 -0.0063 0.4694 0.8001 0.3735 -0.0074 -0.0045 0.0119 -3.95 -2.419 6.37 -1.41 -0.863 2.273 -1.318 -0.807 2.125 17 H 1 -0.1584 -0.3735 0.914 0.51 0.7617 0.3997 0.8455 -0.5294 -0.0699 -0.0879 0.0369 0.051 -11.792 4.955 6.837 -4.208 1.768 2.44 -3.934 1.653 2.281 18 C 13 -0.367 -0.3988 0.8404 -0.2338 0.914 0.3316 0.9004 0.0748 0.4287 -0.0146 9.0E-4 0.0136 -7.769 0.507 7.262 -2.772 0.181 2.591 -2.591 0.169 2.422 19 H 1 0.4343 0.8203 0.3722 0.8894 -0.456 -0.0328 -0.1428 -0.3453 0.9276 -0.0961 -0.0822 0.1783 -12.901 -11.03 23.931 -4.603 -3.936 8.539 -4.303 -3.679 7.982 20 C 13 -0.1162 -0.2511 0.961 0.2439 0.9307 0.2727 0.9628 -0.266 0.0469 -0.0041 -0.0011 0.0052 -2.186 -0.582 2.768 -0.78 -0.208 0.988 -0.729 -0.194 0.923 21 H 1 -0.1966 -0.3969 0.8966 0.5226 0.7313 0.4383 0.8296 -0.5547 -0.0637 -0.0043 -0.0028 0.0071 -2.307 -1.473 3.78 -0.823 -0.526 1.349 -0.77 -0.491 1.261 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2.54440 2.61141 2.61909 2.65035 2.69244 2.69529 2.70816 2.71368 2.72679 2.74208 2.78988 2.79646 2.81087 2.81335 2.81507 2.81988 2.83471 2.94929 2.94992 2.96008 2.96106 3.02817 3.06001 3.11651 3.14453 3.17912 3.21177 3.25205 3.32716 3.41254 3.60066 3.71569 3.72538 3-A. 8.75406335e-04 -6.69698745e-01 1.26501175e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0022 -1.7022 0.0003 1.7022 -66.1607 -76.4377 -84.3770 -0.0046 2.0686 0.0061 9.4978 -0.7792 -8.7185 -0.0046 2.0686 0.0061 0.0074 -8.0866 -0.0082 -0.0037 -3.5755 0.0375 0.0194 3.1314 0.0010 15.4242 -2988.6257 -721.2912 -187.3188 -0.1047 59.8357 -0.0073 0.0133 3.4823 0.0185 -624.2598 -644.2650 -146.5801 0.0122 -7.9520 0.0064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -575.9194113 2.042705 0. 2.001114 3.351E-9 1.771E-5 5.1473749,1.3442356,-6.4916105,-3.3190093,1.2985883,-0.7408642 C01 [X(C13H10O1)] -0.3347078 -0.5800584 -0.0004085 -0.000015295 0.000029119 -0.000011693 0.000019436 0.000008802 -0.000024295 0.000028120 -0.000035407 0.000006056 -0.000008163 0.000010741 -0.000002402 0.000025543 0.000009124 0.000004918 -0.000004880 -0.000027284 0.000003841 0.000004844 -0.000006817 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AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5251,-.3594,.5789;-2.1443,-.506,.5557;-1.3251,.5187,.0266;-1.9439,1.7064,-.432;-3.3264,1.8443,-.3888;-4.1266,.8127,.1077;-4.1419,-1.1641,.9849;-1.6906,-1.409,.967;-1.3293,2.5089,-.8443;-3.7861,2.7645,-.7561;-5.2126,.9219,.1343;.1204,.4039,.0011;.9399,-.7922,-.0251;.4607,-2.0123,-.5568;2.2771,-.7376,.4363;1.2761,-3.1363,-.5798;-.5471,-2.0688,-.9709;3.0858,-1.8674,.3932;2.6658,.1946,.8506;2.591,-3.0746,-.1058;.8865,-4.0716,-.9879;4.1119,-1.8078,.7627;3.2268,-3.9617,-.1322;.7826,1.5481,.002; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 66 C1[X(C13H10O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5251,-.3594,.5789;-2.1443,-.506,.5557;-1.3251,.5187,.0266;-1.9439,1.7064,-.432;-3.3264,1.8443,-.3888;-4.1266,.8127,.1077;-4.1419,-1.1641,.9849;-1.6906,-1.409,.967;-1.3293,2.5089,-.8443;-3.7861,2.7645,-.7561;-5.2126,.9219,.1343;.1204,.4039,.0011;.9399,-.7922,-.0251;.4607,-2.0123,-.5568;2.2771,-.7376,.4363;1.2761,-3.1363,-.5798;-.5471,-2.0688,-.9709;3.0858,-1.8674,.3932;2.6658,.1946,.8506;2.591,-3.0746,-.1058;.8865,-4.0716,-.9879;4.1119,-1.8078,.7627;3.2268,-3.9617,-.1322;.7826,1.5481,.002; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "BP_T.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 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 13 13 14 14 15 15 16 16 18 18 20 2 6 7 3 8 4 12 5 9 6 10 11 17 13 24 14 15 16 17 18 19 20 21 20 22 23 1.3888 1.3992 1.0922 1.4145 1.091 1.4156 1.4502 1.3901 1.0916 1.3968 1.0922 1.0918 2.3448 1.4502 1.322 1.4145 1.4156 1.3888 1.0911 1.3901 1.0917 1.3991 1.0922 1.3968 1.0922 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 3 3 13 12 12 14 13 13 16 13 13 18 14 14 20 8 15 15 20 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 17 13 24 24 14 15 15 16 17 17 18 19 19 20 21 21 14 20 22 22 18 23 23 120.6843 119.335 119.9737 120.3684 119.6364 119.9836 118.4123 121.7685 119.7591 120.5265 119.5415 119.916 120.4999 119.4533 120.044 119.4773 120.215 120.3064 97.1286 128.9652 115.5171 115.5177 121.7874 119.743 118.4102 120.363 120.015 119.6096 120.5325 119.5349 119.9165 120.6918 119.3298 119.9713 97.0198 120.497 119.4525 120.0477 119.4739 120.2153 120.3095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 2 3 3 24 24 12 12 15 15 12 12 14 14 13 13 17 17 13 16 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 18 18 20 20 20 20 20 20 20 20 3 8 3 8 5 11 5 11 4 12 4 12 17 17 5 9 5 9 13 24 13 24 6 10 6 10 1 11 1 11 14 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 8 8 20 22 20 22 18 23 18 23 16 23 16 23 -1.394 177.3652 179.5756 -1.6652 -0.0865 -179.682 178.9377 -0.6578 2.1252 179.2976 -176.6297 0.5427 122.7866 -58.4494 -1.4242 -179.968 -178.655 2.8011 25.9203 -154.0658 -156.9446 23.0694 -0.0212 -179.4188 178.5171 -0.8804 0.7952 -179.6096 -179.8107 -0.2156 118.4479 26.0006 -156.8456 -154.0133 23.1404 179.3203 0.6036 2.1299 -176.5867 -178.6777 2.779 -1.4283 -179.9716 -1.3926 179.5795 177.3293 -1.6986 -58.4826 122.791 -0.0243 -179.4174 178.5134 -0.8796 -0.095 -179.6859 178.9266 -0.6642 0.8047 -179.6049 -179.8059 -0.2155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00257 0.01117 0.01240 0.01279 0.01679 0.01717 0.01825 0.01835 0.01956 0.02046 0.02295 0.02315 0.02397 0.02459 0.02592 0.02597 0.02826 0.02831 0.02894 0.02963 0.02997 0.05614 0.09063 0.10909 0.10923 0.11441 0.11451 0.12189 0.12198 0.12299 0.12309 0.14216 0.16122 0.17048 0.18648 0.19140 0.19161 0.19358 0.19360 0.19855 0.27122 0.28570 0.29959 0.29989 0.35332 0.35386 0.36366 0.36372 0.36453 0.36460 0.36603 0.36610 0.36673 0.36682 0.39226 0.39695 0.42382 0.42938 0.45085 0.46494 0.46831 0.46975 0.47840 0.52212 0.52334 Angle between quadratic step and forces= 66.60 degrees. 1 2 0.00084104 0.00000050 0.00000021 0.00000006 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 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 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 2.62438 2.64402 2.06401 2.67303 2.06178 2.67511 2.74053 2.62685 2.06292 2.63957 2.06403 2.06313 4.43107 2.74046 2.49820 2.67301 2.67515 2.62445 2.06187 2.62683 2.06292 2.64400 2.06401 2.63958 2.06403 2.06313 2.10634 2.08279 2.09394 2.10082 2.08805 2.09411 2.06668 2.12526 2.09019 2.10358 2.08639 2.09293 2.10312 2.08485 2.09516 2.08527 2.09815 2.09974 1.69521 2.25087 2.01615 2.01616 2.12559 2.08991 2.06665 2.10073 2.09466 2.08758 2.10369 2.08628 2.09294 2.10647 2.08270 2.09389 1.69331 2.10307 2.08484 2.09523 2.08521 2.09815 2.09980 -0.02433 3.09561 3.13419 -0.02906 -0.00151 -3.13604 3.12305 -0.01148 0.03709 3.12933 -3.08277 0.00947 2.14303 -1.02013 -0.02486 -3.14103 -3.11812 0.04889 0.45239 -2.68895 -2.73920 0.40264 -0.00037 -3.13145 3.11571 -0.01537 0.01388 -3.13478 -3.13829 -0.00376 2.06731 0.45380 -2.73747 -2.68804 0.40388 3.12973 0.01053 0.03717 -3.08202 -3.11851 0.04850 -0.02493 -3.14110 -0.02431 3.13425 3.09498 -0.02965 -1.02071 2.14311 -0.00042 -3.13142 3.11565 -0.01535 -0.00166 -3.13611 3.12286 -0.01159 0.01404 -3.13470 -3.13821 -0.00376 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00004 0.00008 0.00003 -0.00011 -0.00006 0.00000 0.00005 -0.00000 -0.00000 -0.00237 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00005 -0.00010 0.00005 -0.00007 -0.00012 0.00018 0.00003 0.00020 -0.00023 0.00001 -0.00013 0.00011 -0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00004 -0.00040 0.00002 -0.00001 -0.00001 -0.00013 0.00005 0.00007 0.00002 -0.00038 0.00036 -0.00009 -0.00001 0.00010 -0.00008 -0.00001 0.00009 0.00154 0.00003 0.00007 -0.00010 0.00005 0.00004 -0.00009 -0.00006 -0.00024 -0.00007 -0.00025 0.00001 0.00010 0.00002 0.00011 0.00003 0.00009 0.00022 0.00028 0.00006 -0.00013 0.00004 0.00010 -0.00003 0.00003 0.00051 0.00025 0.00058 0.00032 -0.00009 0.00006 -0.00016 -0.00001 0.00006 -0.00002 -0.00008 -0.00017 -0.00039 -0.00094 -0.00120 -0.00068 -0.00094 -0.00031 -0.00080 -0.00006 -0.00054 0.00037 0.00043 0.00011 0.00017 -0.00008 -0.00013 0.00040 0.00034 0.00047 -0.00001 -0.00003 0.00003 -0.00009 -0.00003 0.00016 0.00016 0.00022 0.00022 -0.00010 -0.00011 -0.00017 -0.00017 0.00005 -0.00006 0.00001 -0.00004 0.00008 0.00003 -0.00011 -0.00006 0.00000 0.00005 -0.00000 -0.00000 -0.00237 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00005 -0.00010 0.00005 -0.00007 -0.00012 0.00018 0.00003 0.00020 -0.00023 0.00001 -0.00013 0.00011 -0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00004 -0.00040 0.00002 -0.00001 -0.00001 -0.00013 0.00005 0.00007 0.00002 -0.00038 0.00036 -0.00009 -0.00001 0.00010 -0.00008 -0.00001 0.00009 0.00154 0.00003 0.00007 -0.00010 0.00005 0.00004 -0.00009 -0.00006 -0.00024 -0.00007 -0.00025 0.00001 0.00010 0.00002 0.00011 0.00003 0.00009 0.00022 0.00028 0.00006 -0.00013 0.00004 0.00010 -0.00003 0.00003 0.00051 0.00025 0.00058 0.00032 -0.00009 0.00006 -0.00016 -0.00001 0.00006 -0.00002 -0.00008 -0.00017 -0.00039 -0.00094 -0.00120 -0.00068 -0.00094 -0.00031 -0.00080 -0.00006 -0.00054 0.00037 0.00043 0.00011 0.00017 -0.00008 -0.00013 0.00040 0.00034 0.00047 -0.00001 -0.00003 0.00003 -0.00009 -0.00003 0.00016 0.00016 0.00022 0.00022 -0.00010 -0.00011 -0.00017 -0.00017 2.62443 2.64395 2.06401 2.67299 2.06186 2.67514 2.74042 2.62680 2.06292 2.63961 2.06403 2.06313 4.42871 2.74041 2.49822 2.67299 2.67514 2.62443 2.06185 2.62680 2.06292 2.64395 2.06401 2.63961 2.06403 2.06313 2.10639 2.08269 2.09399 2.10076 2.08793 2.09429 2.06672 2.12546 2.08996 2.10360 2.08627 2.09304 2.10310 2.08491 2.09512 2.08526 2.09820 2.09970 1.69481 2.25089 2.01614 2.01615 2.12546 2.08996 2.06672 2.10075 2.09428 2.08794 2.10360 2.08627 2.09304 2.10639 2.08269 2.09399 1.69485 2.10310 2.08491 2.09512 2.08526 2.09820 2.09970 -0.02439 3.09536 3.13412 -0.02932 -0.00150 -3.13594 3.12307 -0.01137 0.03712 3.12943 -3.08255 0.00975 2.14309 -1.02027 -0.02482 -3.14093 -3.11815 0.04892 0.45291 -2.68870 -2.73862 0.40296 -0.00046 -3.13139 3.11555 -0.01538 0.01394 -3.13480 -3.13837 -0.00393 2.06692 0.45285 -2.73868 -2.68872 0.40293 3.12941 0.00973 0.03712 -3.08256 -3.11814 0.04893 -0.02482 -3.14093 -0.02438 3.13412 3.09538 -0.02931 -1.02024 2.14310 -0.00046 -3.13139 3.11556 -0.01538 -0.00150 -3.13595 3.12308 -0.01137 0.01394 -3.13480 -3.13838 -0.00393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004220 0.000841 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.337801e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 49 47 770.8311757165 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0135872302 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.388762 0.000000 2.432228 1.414506 0.000000 2.790930 2.431107 1.415605 0.000000 2.414964 2.795268 2.436239 1.390071 0.000000 1.399153 2.422692 2.818081 2.419559 1.396800 0.000000 1.092225 2.146593 3.418228 3.883114 3.406275 2.162766 0.000000 2.148851 1.091046 2.175714 3.424462 3.885627 3.407124 2.463533 0.000000 3.882470 3.422504 2.172443 1.091648 2.153511 3.407093 4.974682 4.331404 0.000000 3.407193 3.887502 3.422436 2.149049 1.092238 2.161412 4.311834 4.977786 2.471626 0.000000 2.164955 3.410439 3.909827 3.408881 2.163809 1.091761 2.494280 4.304737 4.307666 2.494579 0.000000 3.769021 2.502799 1.450225 2.478924 3.755932 4.267938 4.646861 2.738481 2.692026 4.626671 5.359691 0.000000 4.526371 3.151387 2.617493 3.837282 5.028428 5.316297 5.194504 2.878235 4.088709 5.959840 6.388791 1.450191 0.000000 4.461891 3.208180 3.152011 4.430129 5.407785 5.428243 4.927489 2.704444 4.871102 6.394765 6.424452 2.502990 1.414495 0.000000 5.816232 4.429036 3.836905 4.954160 6.224671 6.596904 6.456497 4.058976 5.018524 7.102739 7.677277 2.478713 1.415629 2.431092 0.000000 5.666102 4.461656 4.526875 5.817342 6.784252 6.727274 5.974248 3.765250 6.223027 7.776651 7.686449 3.769120 2.432184 1.388797 2.790791 0.000000 3.767236 2.706203 2.880112 4.061141 4.834830 4.720058 4.191151 2.344823 4.645694 5.822165 5.650851 2.739400 2.176081 1.091094 3.424693 2.148635 0.000000 6.783175 5.406734 5.028240 6.224956 7.450121 7.699529 7.285829 4.832492 6.338443 8.366466 8.758399 3.755821 2.436322 2.795364 1.390058 2.414918 3.885746 0.000000 6.221507 4.869728 4.087894 5.017904 6.337492 6.860797 6.943235 4.643642 4.918217 7.128266 7.944208 2.691579 2.172395 3.422452 1.091651 3.882334 4.331670 2.153507 0.000000 6.726632 5.427518 5.316476 6.597681 7.700123 7.764225 7.083159 4.717755 6.862177 8.670967 8.770731 4.267974 2.818150 2.422805 2.419516 1.399145 3.407057 1.396803 3.407067 0.000000 5.974686 4.927589 5.195225 6.457886 7.287324 7.084302 6.134269 4.189504 6.944948 8.283631 7.961943 4.647013 3.418167 2.146571 3.882978 1.092228 2.463069 3.406228 4.974548 2.162737 0.000000 7.775250 6.393490 5.959439 7.102758 8.366139 8.670003 8.281792 5.819759 7.129006 9.251535 9.736103 4.626453 3.422493 3.887598 2.149028 3.407181 4.977902 1.092237 2.471609 2.161453 4.311833 0.000000 7.685728 6.423673 6.388969 7.678103 8.759043 8.770720 7.960649 5.648503 7.945682 9.737162 9.754186 5.359725 3.909893 3.410529 3.408865 2.164949 4.304553 2.163843 4.307684 1.091759 2.494240 2.494693 0.000000 4.746247 3.618310 2.345760 2.765321 4.138146 4.965094 5.707230 3.973953 2.469675 4.788219 6.029217 1.321993 2.345739 3.618270 2.765239 4.746119 3.974429 4.138026 2.469488 4.965009 5.707096 4.788021 6.029132 0.000000 C13H10O(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7746,-1.5513,.5704;-1.506,-.9866,.5507;-1.3086,.3102,.0213;-2.4377,1.0278,-.4415;-3.7035,.4547,-.4018;-3.8809,-.8386,.0951;-2.9066,-2.5565,.9768;-.6624,-1.5405,.9651;-2.3065,2.0299,-.8542;-4.5611,1.0206,-.7723;-4.8756,-1.288,.1189;-.0001,.9349,-.0006;1.3085,.3102,-.0221;1.5066,-.9862,-.5522;2.437,1.0277,.4423;2.7754,-1.5507,-.5707;.6639,-1.5403,-.9685;3.7029,.4548,.4036;2.3051,2.0295,.8553;3.881,-.8382,-.0938;2.908,-2.5556,-.9776;4.56,1.0207,.7754;4.8758,-1.2875,-.1167;-.0001,2.2569,-.0008; 1.7761001 0.4003085 0.3400551 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -575.919411288783 -575.919411289 1 2.0427 5.697992155630e+02 -2.877239253737e+03 9.607030383987e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145583226 LenY= 3145515185 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0427 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7216 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1879781862. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.53D-14 1.33D-09 XBig12= 2.91D+02 9.82D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.53D-14 1.33D-09 XBig12= 2.10D+01 1.09D+00. 72 vectors produced by pass 2 Test12= 2.53D-14 1.33D-09 XBig12= 8.85D-01 2.98D-01. 72 vectors produced by pass 3 Test12= 2.53D-14 1.33D-09 XBig12= 1.42D-02 1.71D-02. 72 vectors produced by pass 4 Test12= 2.53D-14 1.33D-09 XBig12= 1.31D-04 1.38D-03. 72 vectors produced by pass 5 Test12= 2.53D-14 1.33D-09 XBig12= 1.52D-06 1.92D-04. 72 vectors produced by pass 6 Test12= 2.53D-14 1.33D-09 XBig12= 1.47D-08 1.45D-05. 47 vectors produced by pass 7 Test12= 2.53D-14 1.33D-09 XBig12= 1.39D-10 1.19D-06. 17 vectors produced by pass 8 Test12= 2.53D-14 1.33D-09 XBig12= 1.01D-12 9.91D-08. 3 vectors produced by pass 9 Test12= 2.53D-14 1.33D-09 XBig12= 7.66D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 571 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.032 -0.023 198.894 10.797 0.013 96.620 234.337 -0.018 177.161 10.172 0.010 93.332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C H H H H H C C C C C H C H C H H H O 13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 17 -0.01935 0.03816 0.00529 0.03511 -0.02482 0.03173 0.00136 -0.00204 -0.00238 0.00139 -0.00257 0.06977 0.00533 0.03816 0.03511 -0.01933 -0.00204 -0.02480 -0.00237 0.03170 0.00136 0.00139 -0.00257 0.37568 -10.87894 21.45025 2.97439 19.73556 -13.95018 17.83287 3.03998 -4.56940 -5.30882 3.09624 -5.74434 39.21736 2.99668 21.44962 19.73738 -10.86784 -4.56567 -13.93893 -5.30593 17.81934 3.03921 3.09566 -5.74012 -113.86704 -3.88188 7.65398 1.06134 7.04214 -4.97777 6.36321 1.08474 -1.63047 -1.89432 1.10482 -2.04972 13.99373 1.06929 7.65376 7.04279 -3.87791 -1.62914 -4.97376 -1.89329 6.35838 1.08447 1.10461 -2.04822 -40.63059 -3.62882 7.15503 0.99215 6.58307 -4.65328 5.94840 1.01403 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0.013612 -0.007775 0.001696 -0.006025 0.001410 0.004655 0.010241 -0.000000 -0.080682 0.008362 0.024578 -0.010922 0.006015 -0.013661 -0.001417 0.007881 -0.001696 -0.004653 -0.010227 -0.000220 0.009895 -0.036667 0.048730 -0.048982 0.017135 -0.036552 0.000612 0.003371 0.009650 -0.000251 -0.002214 0.015941 0.048878 -0.036823 -0.049129 0.009988 0.003375 0.017240 0.009670 -0.036762 0.000620 -0.000244 -0.002202 -1.076807 -0.043877 0.095421 -0.021768 0.108019 -0.043127 0.087688 -0.000646 -0.005768 -0.005605 -0.000909 0.003818 0.000099 0.021726 -0.095450 -0.108026 0.043888 0.005790 0.043129 0.005604 -0.087705 0.000647 0.000904 -0.003829 0.000212 -0.1045 0.4139 0.9043 -0.3797 0.8238 -0.4209 0.9192 0.3873 -0.071 -0.0828 0.0332 0.0496 -11.115 4.454 6.66 -3.966 1.589 2.377 -3.707 1.486 2.222 1 C 13 0.8451 -0.3776 0.3785 0.5117 0.7765 -0.3678 -0.1551 0.5045 0.8494 -0.089 -0.0624 0.1514 -11.943 -8.374 20.317 -4.262 -2.988 7.25 -3.984 -2.793 6.777 2 C 13 -0.2726 0.2104 0.9388 -0.5643 0.7554 -0.3331 0.7793 0.6206 0.0871 -0.1502 7.0E-4 0.1495 -20.159 0.095 20.064 -7.193 0.034 7.159 -6.724 0.032 6.693 3 C 13 -0.2304 0.8064 -0.5446 0.9449 0.3191 0.0728 -0.2325 0.4978 0.8355 -0.0924 -0.074 0.1663 -12.392 -9.925 22.317 -4.422 -3.541 7.963 -4.134 -3.31 7.444 4 C 13 -0.1574 0.3731 0.9144 -0.5109 0.7616 -0.3987 0.8451 0.5299 -0.0707 -0.0879 0.037 0.051 -11.8 4.959 6.841 -4.211 1.77 2.441 -3.936 1.654 2.282 5 C 13 -0.4348 0.8204 -0.3714 0.8893 0.4561 -0.0336 -0.1418 0.3449 0.9279 -0.0962 -0.0823 0.1785 -12.91 -11.039 23.949 -4.607 -3.939 8.546 -4.306 -3.682 7.988 6 C 13 -0.1152 0.2504 0.9613 -0.2441 0.9309 -0.2717 0.9629 0.2659 0.0462 -0.0041 -0.0011 0.0052 -2.186 -0.583 2.77 -0.78 -0.208 0.988 -0.729 -0.195 0.924 7 H 1 -0.1822 0.3245 0.9282 0.8633 0.5047 -0.007 -0.4707 0.8 -0.3721 -0.0074 -0.0045 0.0119 -3.954 -2.413 6.366 -1.411 -0.861 2.272 -1.319 -0.805 2.124 8 H 1 -0.3662 0.3984 0.841 0.2335 0.9142 -0.3313 0.9008 -0.075 0.4278 -0.0146 0.001 0.0136 -7.769 0.512 7.257 -2.772 0.183 2.589 -2.591 0.171 2.421 9 H 1 -0.1959 0.3967 0.8968 -0.5234 0.731 -0.4378 0.8292 0.5552 -0.0644 -0.0043 -0.0028 0.0071 -2.308 -1.473 3.781 -0.824 -0.526 1.349 -0.77 -0.491 1.261 10 H 1 -0.3943 0.8325 -0.3893 -0.1446 0.3622 0.9208 0.9076 0.4193 -0.0224 -0.0136 -0.0014 0.015 -7.266 -0.727 7.992 -2.593 -0.259 2.852 -2.424 -0.242 2.666 11 H 1 0.9999 1.0E-4 -0.0157 -1.0E-4 1.0 -1.0E-4 0.0157 1.0E-4 0.9999 -0.3496 -0.3193 0.6689 -46.917 -42.848 89.766 -16.741 -15.289 32.031 -15.65 -14.293 29.943 12 C 13 -0.2735 -0.2107 0.9385 0.564 0.7552 0.3339 0.7792 -0.6207 0.0877 -0.1502 6.0E-4 0.1495 -20.15 0.087 20.063 -7.19 0.031 7.159 -6.721 0.029 6.692 13 C 13 0.8445 0.3774 0.38 -0.5123 0.776 0.368 -0.156 -0.5054 0.8487 -0.089 -0.0623 0.1513 -11.937 -8.366 20.303 -4.259 -2.985 7.244 -3.982 -2.79 6.772 14 C 13 0.2288 0.8062 0.5456 0.945 -0.3184 0.0743 -0.2337 -0.4986 0.8347 -0.0923 -0.0739 0.1662 -12.386 -9.916 22.302 -4.42 -3.538 7.958 -4.132 -3.308 7.439 15 C 13 -0.1055 -0.4145 0.9039 0.3792 0.8235 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