Gaussian 16 GINC-DALTON-N06 MUMA AWUYEX ES64L-G16RevC.01 29-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 C1[X(C8H5NO2)] C1[X(C8H5NO2)] RwB97XD Gen FOpt #p opt freq wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 142.09109999999998 0 1 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:-1.3237,1.4189,0;-1.3229,2.5048,-.0001;-2.5241,.6982,.0001;-3.4703,1.231,.0003;-2.524,-.6982,.0001;-3.4703,-1.231,.0003;-1.3237,-1.419,0;-1.3229,-2.5048,-.0001;-.1451,-.6937,-.0002;-.1452,.6937,-.0002;1.3086,-1.1103,0;1.3085,1.1103,0;1.6902,-2.2838,0;1.6901,2.2838,0;2.1081,0,.0003;3.208,.0108,.0046; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2471997.inp" -scrdir="/home/shared/scratch/" chk=phthalimide.chk nprocshared=32 mem=64GB #p opt freq wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 AWUYEX 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 1 12 1 12 1 12 1 12 12 12 12 16 16 14 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 0 1 0 1 0 1 0 1 0 0 0 0 0 0 2 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 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 12 15 2 3 10 4 5 6 7 8 9 10 11 12 13 15 14 15 16 1.0859 1.4001 1.3838 1.0859 1.3964 1.0859 1.4001 1.0859 1.3838 1.3875 1.5122 1.5122 1.234 1.3683 1.234 1.3683 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 9 9 13 10 10 14 11 11 12 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 3 10 10 4 5 5 6 7 7 8 9 9 10 11 11 9 12 12 13 15 15 14 15 15 12 16 16 121.0261 121.5625 117.4114 119.6339 120.9829 119.3832 119.3831 120.9829 119.6339 121.0259 117.4115 121.5626 121.6055 132.4027 105.9918 121.6058 132.4028 105.9914 124.0046 109.7656 126.2299 124.004 109.7662 126.2298 108.4851 126.3195 125.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 11 11 7 7 10 10 1 1 9 9 9 9 13 13 10 10 14 14 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 4 5 4 5 9 12 9 12 6 7 6 7 8 9 8 9 10 11 10 11 1 12 1 12 13 15 13 15 14 15 14 15 12 16 12 16 11 16 11 16 -0.0042 179.9982 -179.9995 0.0029 -179.9982 0.0242 -0.0029 -179.9805 179.9966 0.0001 -0.001 -179.9975 -179.9978 -0.0032 0.0057 -179.9997 0.0032 179.9809 179.9978 -0.0245 -0.0001 179.9827 -179.983 -0.0002 0.0211 -179.9684 -179.9987 0.0119 -0.0206 179.9687 179.9992 -0.0115 -0.0193 179.7395 179.9915 -0.2497 0.0192 -179.743 -179.9918 0.246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 191 RedAO= T EigKep= 3.89D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Berny optimization. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01266 0.01272 0.01666 0.01860 0.01898 0.01961 0.02103 0.02116 0.02125 0.02193 0.02208 0.02219 0.04689 0.14571 0.16000 0.16000 0.16002 0.16069 0.20512 0.22000 0.22935 0.24044 0.24567 0.25002 0.27201 0.29323 0.30086 0.34852 0.35290 0.35293 0.35312 0.35339 0.41355 0.42457 0.43637 0.46739 0.47141 0.47381 0.49445 0.50188 0.88589 0.89473 -5.64859526e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.05004 2.64232 2.61390 2.05046 2.63852 2.05046 2.64233 2.05003 2.61389 2.63328 2.81840 2.81839 2.29512 2.62974 2.29510 2.62981 1.91377 2.11640 2.12109 2.04570 2.08475 2.11486 2.08357 2.08357 2.11486 2.08476 2.11641 2.04570 2.12108 2.12264 2.27422 1.88632 2.12262 2.27422 1.88634 2.25399 1.84110 2.18810 2.25402 1.84108 2.18809 1.96993 2.15660 2.15665 0.00000 3.14158 3.14154 -0.00007 -3.14158 0.00005 0.00007 -3.14149 -3.14158 0.00000 -0.00000 3.14158 -3.14158 0.00007 -0.00000 -3.14154 -0.00007 3.14148 3.14158 -0.00005 0.00000 3.14156 -3.14156 0.00000 0.00071 3.14082 -3.14092 -0.00080 -0.00070 -3.14083 3.14092 0.00080 0.00138 3.14099 3.14156 -0.00201 -0.00138 -3.14099 -3.14157 0.00201 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00008 0.00002 -0.00010 0.00021 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00003 0.00004 -0.00003 0.00004 -0.00003 -0.00005 -0.00003 0.00001 0.00003 0.00005 0.00003 -0.00001 -0.00003 -0.00000 0.00005 -0.00005 0.00000 -0.00006 0.00000 0.00005 -0.00000 -0.00005 0.00009 0.00003 0.00001 0.00001 -0.00011 0.00001 -0.00006 0.00010 -0.00005 0.00003 0.00002 0.00004 -0.00000 -0.00004 -0.00004 -0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00009 -0.00007 -0.00002 0.00013 -0.00005 -0.00008 0.00014 0.00001 -0.00014 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00000 -0.00003 0.00002 -0.00001 -0.00090 0.00049 -0.00092 0.00046 0.00088 -0.00048 0.00091 -0.00045 -0.00079 -0.00093 0.00053 0.00039 0.00079 0.00093 -0.00051 -0.00037 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00003 -0.00016 0.00004 -0.00019 0.00040 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00005 -0.00005 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00004 0.00002 0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00006 0.00004 0.00003 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00000 -0.00004 -0.00001 -0.00005 -0.00008 0.00017 -0.00006 0.00018 0.00009 -0.00016 0.00005 -0.00020 -0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00012 -0.00002 -0.00003 0.00004 -0.00027 0.00005 -0.00025 0.00049 -0.00003 0.00006 -0.00002 0.00006 0.00003 -0.00009 -0.00008 0.00003 0.00006 -0.00004 -0.00002 0.00006 -0.00000 0.00004 -0.00004 -0.00000 0.00008 -0.00007 0.00004 -0.00003 -0.00001 0.00007 -0.00001 -0.00005 0.00016 0.00000 -0.00016 -0.00001 0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00088 0.00053 -0.00090 0.00051 0.00088 -0.00053 0.00090 -0.00051 -0.00087 -0.00076 0.00046 0.00057 0.00087 0.00076 -0.00046 -0.00057 2.05002 2.64234 2.61388 2.05047 2.63847 2.05047 2.64235 2.05002 2.61387 2.63340 2.81838 2.81835 2.29516 2.62947 2.29514 2.62956 1.91426 2.11636 2.12115 2.04568 2.08481 2.11489 2.08349 2.08348 2.11488 2.08482 2.11637 2.04567 2.12114 2.12264 2.27426 1.88629 2.12262 2.27429 1.88627 2.25403 1.84106 2.18809 2.25408 1.84106 2.18804 1.97009 2.15660 2.15649 -0.00001 3.14159 3.14157 -0.00002 -3.14159 0.00006 0.00002 -3.14152 3.14158 0.00000 -0.00000 -3.14159 3.14159 0.00002 0.00001 -3.14157 -0.00002 3.14151 -3.14159 -0.00006 0.00000 3.14155 -3.14154 0.00000 -0.00016 3.14135 3.14137 -0.00030 0.00017 -3.14135 -3.14137 0.00029 0.00051 3.14022 -3.14116 -0.00144 -0.00051 -3.14022 3.14115 0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000033 0.001265 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.824058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 12 15 2 3 10 4 5 6 7 8 9 10 11 12 13 15 14 15 16 1.0848 1.3983 1.3832 1.0851 1.3962 1.0851 1.3983 1.0848 1.3832 1.3935 1.4914 1.4914 1.2145 1.3916 1.2145 1.3916 1.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002 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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 9 9 13 10 10 14 11 11 12 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 3 10 10 4 5 5 6 7 7 8 9 9 10 11 11 9 12 12 13 15 15 14 15 15 12 16 16 121.2606 121.5295 117.2099 119.4476 121.1726 119.3798 119.3796 121.1723 119.4481 121.2613 117.2097 121.5289 121.6181 130.3034 108.0785 121.6173 130.3031 108.0796 129.1441 105.4871 125.3688 129.1456 105.486 125.3683 112.8688 123.5642 123.567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 11 11 7 7 10 10 1 1 9 9 9 9 13 13 10 10 14 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 4 5 4 5 9 12 9 12 6 7 6 7 8 9 8 9 10 11 10 11 1 12 1 12 13 15 13 15 14 15 14 15 12 16 12 16 11 16 11 0.0002 179.9993 179.997 -0.0039 -179.9994 0.0027 0.0039 -179.994 180.0009 0.0 0.0 -180.0009 180.0006 0.0039 -0.0003 -179.9969 -0.004 179.9938 -180.0006 -0.0029 0.0001 179.9984 -179.9981 0.0002 0.0408 179.9559 180.0388 -0.0461 -0.0403 -179.9561 -180.0385 0.0458 0.0791 179.9653 -180.0017 -0.1154 -0.0789 -179.9652 180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 2 4 6 8 16 6-31g(d,p) 1 3 5 7 9 10 11 12 6-31g(d,p) 15 6-31+g(d,p) 13 14 6-31+g(d,p) 0.10000e-02 0.10000e-05 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 16 16 16 1.00e+00 60 F Grimme-D2 -0.0076821734 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:-1.3237,1.4189,0;-1.3229,2.5048,-.0001;-2.5241,.6982,.0001;-3.4703,1.231,.0002;-2.5241,-.6982,.0001;-3.4703,-1.231,.0003;-1.3237,-1.419,0;-1.3229,-2.5048,-.0001;-.1451,-.6937,-.0002;-.1451,.6937,-.0002;1.3086,-1.1103,0;1.3085,1.1103,0;1.6902,-2.2838,0;1.6901,2.2838,0;2.1081,0,.0003;3.208,.0108,.0046; 0.000000 1.085881 0.000000 1.400109 2.169494 0.000000 2.154769 2.496771 1.085908 0.000000 2.433757 3.420853 1.396406 2.148756 0.000000 3.410273 4.309024 2.148755 2.462003 1.085907 0.000000 2.837909 3.923790 2.433759 3.410276 1.400110 2.154771 0.000000 3.923789 5.009670 3.420853 4.309024 2.169493 2.496770 1.085880 0.000000 2.419191 3.408511 2.756220 3.842021 2.378925 3.368261 1.383833 2.160376 0.000000 1.383835 2.160378 2.378924 3.368261 2.756216 3.842016 2.419186 3.408506 1.387457 0.000000 3.650504 4.471469 4.237894 5.321566 3.854707 4.780348 2.650297 2.978112 1.512210 2.316869 0.000000 2.650295 2.978112 3.854701 4.780343 4.237883 5.321555 3.650491 4.471457 2.316858 1.512204 2.220671 0.000000 4.774305 5.657719 5.162560 6.243712 4.502631 5.266715 3.135495 3.021130 2.428307 3.497733 1.233979 3.415552 0.000000 3.135482 3.021118 4.502616 5.266702 5.162543 6.243694 4.774288 5.657703 3.497719 2.428295 3.415550 1.233977 4.567667 0.000000 3.713593 4.248051 4.684480 5.712580 4.684478 5.712578 3.713590 4.248049 2.357609 2.357610 1.368255 1.368253 2.321767 2.321762 0.000000 4.745493 5.172002 5.773166 6.788867 5.775776 6.792780 4.751943 5.182450 3.426389 3.422015 2.205675 2.194777 2.751252 2.733266 1.100000 0.000000 C8H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:1.3654,-1.4194,-.0001;1.3641,-2.5052,-.0001;2.566,-.6991,0;3.512,-1.2323,.0002;2.5666,.6973,0;3.513,1.2297,.0002;1.3665,1.4185,-.0001;1.3661,2.5044,-.0001;.1876,.6938,-.0003;.1871,-.6937,-.0003;-1.2659,1.111,-.0001;-1.2668,-1.1097,-.0001;-1.647,2.2846,-.0001;-1.6488,-2.283,-.0001;-2.0659,.001,.0003;-3.1658,-.0094,.0045; 1.7812765 1.1829014 0.7108462 -19.27299 -19.27296 -14.51596 -10.43456 -10.43423 -10.32359 -10.32305 -10.31885 -10.31881 -10.31435 -10.31389 -1.17609 -1.15063 -1.06794 -0.97773 -0.88102 -0.86593 -0.76163 -0.75509 -0.70578 -0.67370 -0.61108 -0.60158 -0.57308 -0.56863 -0.54262 -0.53448 -0.52125 -0.51862 -0.48387 -0.46694 -0.45799 -0.44567 -0.37787 -0.37479 -0.35594 -0.34566 -0.34564 -0.01273 0.03280 0.10344 0.11829 0.14486 0.14730 0.15556 0.17905 0.18909 0.21368 0.21446 0.24539 0.24623 0.25421 0.25617 0.26696 0.27331 0.28983 0.29285 0.29961 0.30753 0.34817 0.35346 0.36320 0.37883 0.40756 0.41179 0.42162 0.48056 0.51534 0.52371 0.55685 0.60193 0.64854 0.65022 0.67202 0.67631 0.67878 0.67927 0.69307 0.69369 0.73968 0.74458 0.75812 0.76246 0.81217 0.81530 0.85399 0.85886 0.88224 0.90262 0.90692 0.92196 0.93089 0.95463 0.96607 0.98964 1.02064 1.05577 1.07383 1.08175 1.10188 1.12209 1.14188 1.19984 1.22819 1.24104 1.25034 1.25728 1.26216 1.26908 1.31026 1.32323 1.35755 1.35870 1.37076 1.37709 1.38122 1.41771 1.44667 1.47510 1.48281 1.49568 1.49902 1.51176 1.54660 1.59620 1.64286 1.71795 1.81732 1.82003 1.82486 1.85361 1.86640 1.89607 1.90221 1.90516 1.95068 1.95345 2.00423 2.01091 2.03170 2.05826 2.06748 2.07158 2.07826 2.09548 2.17430 2.18417 2.20658 2.21103 2.21321 2.24743 2.27875 2.35661 2.36084 2.41269 2.44025 2.47231 2.47438 2.48769 2.49240 2.51996 2.54160 2.55569 2.59871 2.60352 2.62359 2.63112 2.65889 2.66210 2.72644 2.77028 2.80583 2.81751 2.82859 2.84670 2.84931 2.87730 2.95994 3.05091 3.08045 3.17658 3.21178 3.27379 3.30528 3.32956 3.33544 3.44355 3.49273 3.59052 3.63544 3.97000 1-A. 3.4456 -0.0150 0.0091 3.4456 -46.7005 -75.8613 -62.9901 0.0460 -0.0295 -0.0000 15.1501 -14.0106 -1.1395 0.0460 -0.0295 -0.0000 -4.0917 -0.0561 0.0069 48.1115 -0.1615 0.1075 -8.6625 0.0019 0.0022 0.0003 -872.4282 -839.1818 -61.3413 0.5792 -0.3050 0.0324 0.0003 0.0179 -0.0000 -353.9617 -212.6259 -137.3524 -0.0006 0.0066 0.0092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:-1.3093,1.4222,.0001;-1.308,2.507,.0001;-2.5054,.698,-.0002;-3.4511,1.23,-.0005;-2.5049,-.6983,-.0002;-3.4502,-1.2309,-.0005;-1.3082,-1.4216,.0001;-1.3061,-2.5064,.0001;-.1306,-.696,.0005;-.1311,.6975,.0005;1.2874,-1.1582,.0011;1.2865,1.1609,.0011;1.7243,-2.2914,.0006;1.7226,2.2944,.0006;2.0563,.0016,.0003;3.0691,.0019,.0009; 0.000000 1.084832 0.000000 1.398258 2.169399 0.000000 2.150410 2.494716 1.085059 0.000000 2.434282 3.421443 1.396245 2.147876 0.000000 3.409176 4.308264 2.147873 2.460894 1.085059 0.000000 2.843767 3.928599 2.434281 3.409178 1.398260 2.150417 0.000000 3.928598 5.013428 3.421448 4.308275 2.169408 2.494739 1.084831 0.000000 2.424041 3.412564 2.753676 3.838603 2.374261 3.362397 1.383209 2.158584 0.000000 1.383214 2.158596 2.374266 3.362399 2.753685 3.838612 2.424046 3.412562 1.393473 0.000000 3.660807 4.491166 4.222646 5.306290 3.820037 4.738104 2.608916 2.922963 1.491435 2.335808 0.000000 2.608910 2.922967 3.820030 4.738091 4.222647 5.306292 3.660810 4.491162 2.335817 1.491425 2.319138 0.000000 4.795230 5.676341 5.179519 6.259835 4.519344 5.282073 3.154861 3.038082 2.446712 3.518043 1.214524 3.479987 0.000000 3.154870 3.038109 4.519350 5.282075 5.179525 6.259840 4.795230 5.676331 3.518044 2.446709 3.479969 1.214512 4.585837 0.000000 3.653179 4.194805 4.614588 5.642768 4.614586 5.642767 3.653169 4.194777 2.295501 2.295503 1.391600 1.391634 2.316946 2.316962 0.000000 4.602962 5.043275 5.617748 6.634803 5.617740 6.634792 4.602935 5.043218 3.274902 3.274913 2.126144 2.126202 2.658557 2.658618 1.012724 0.000000 C8H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:1.3565,-1.4219,0;1.3549,-2.5067,0;2.5529,-.6981,-.0001;3.4984,-1.2304,-.0002;2.5529,.6981,-.0001;3.4984,1.2305,-.0002;1.3565,1.4219,0;1.3548,2.5067,0;.1786,.6967,.0002;.1786,-.6967,.0002;-1.2392,1.1596,.0004;-1.2392,-1.1596,.0004;-1.6757,2.2929,-.0001;-1.6757,-2.2929,-.0001;-2.0086,0,-.0005;-3.0213,0,-.0001; 1.7545254 1.1981786 0.7119694 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= 201 201 201 201 201 MxSgAt= 16 MxSgA2= 16. 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 NBasis= 191 RedAO= T EigKep= 3.88D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 201 201 201 201 201 MxSgAt= 16 MxSgA2= 16. 1 1.35559427e+00 -5.90794191e-03 3.59523066e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 6 1 6 1 6 1 6 6 6 6 8 8 7 1 -0.000149405 0.004550300 -0.000020733 -0.000023751 -0.000580869 0.000003486 0.003057716 0.000950678 0.000002768 0.000871965 0.000105099 0.000000379 0.003069716 -0.000940416 0.000004577 0.000876249 -0.000109354 -0.000000551 -0.000128308 -0.004602159 -0.000021959 -0.000025968 0.000580377 0.000004049 0.015087201 0.008379451 -0.000010730 0.014987421 -0.008188289 -0.000010254 -0.010584226 -0.063066729 0.000051419 -0.011562673 0.062568227 0.000047704 0.000084434 0.024571678 0.000009731 0.000230805 -0.024564611 0.000009617 0.044016810 0.001817272 0.000195619 -0.059807984 -0.001470655 -0.000265124 0.063066729 0.017981148 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -512.957008604497 -512.957011313997 -0.000002709500 -512.957011495198 -0.000000181201 -512.957011505408 -0.000000010210 -512.957011507727 -0.000000002318 -512.957011508377 -0.000000000650 -512.957011508494 -0.000000000117 -512.957011508521 -0.000000000027 -512.957011508525 -0.000000000004 -512.957011509 9 5.095467958623e+02 -2.307606386361e+03 7.292277019964e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589844057 LenY= 8589802812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT2677.300S 2023-07-29T21:28:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C H C H C H C C C C O O N H -0.152206 0.188546 -0.140745 0.179065 -0.140831 0.179086 -0.152001 0.188589 -0.006771 -0.006842 0.642020 0.641146 -0.622945 -0.622876 -0.602804 0.429567 -0.00000 -19.27800 -19.27798 -14.49965 -10.43347 -10.43345 -10.32302 -10.32252 -10.31874 -10.31872 -10.31427 -10.31380 -1.18236 -1.16422 -1.06450 -0.97720 -0.88166 -0.86943 -0.76928 -0.75738 -0.70263 -0.67540 -0.61165 -0.60098 -0.57740 -0.56697 -0.54001 -0.53920 -0.52961 -0.52287 -0.49344 -0.46638 -0.45877 -0.44779 -0.38337 -0.37908 -0.35889 -0.34730 -0.34435 -0.01671 0.03431 0.10732 0.12462 0.14974 0.15439 0.15533 0.18031 0.18851 0.21533 0.21687 0.24413 0.24745 0.25643 0.25949 0.26658 0.28786 0.29330 0.30402 0.30418 0.31243 0.33953 0.35694 0.36218 0.37318 0.40666 0.41287 0.43046 0.48500 0.51057 0.52864 0.56738 0.60151 0.64850 0.64902 0.67334 0.67722 0.67741 0.67799 0.69554 0.69609 0.73277 0.74823 0.75521 0.75637 0.81102 0.81652 0.85236 0.85648 0.88655 0.90532 0.90594 0.92213 0.94578 0.96069 0.99349 1.00054 1.01888 1.05505 1.07118 1.07903 1.11887 1.12212 1.14437 1.20330 1.21673 1.23989 1.24661 1.25826 1.26055 1.27662 1.30747 1.33978 1.36016 1.36064 1.36104 1.39089 1.39837 1.41729 1.44298 1.46408 1.47941 1.49369 1.49466 1.51170 1.53657 1.60446 1.62540 1.72872 1.81463 1.81535 1.84058 1.84464 1.86427 1.89143 1.90495 1.91596 1.95243 1.96077 1.99067 2.00832 2.03359 2.06187 2.06745 2.07204 2.10822 2.11651 2.16159 2.20557 2.21097 2.21114 2.24812 2.26248 2.28828 2.35345 2.35392 2.43828 2.46939 2.48345 2.49592 2.49685 2.51247 2.51633 2.53322 2.56257 2.58374 2.58468 2.61819 2.64341 2.66377 2.69887 2.73477 2.77577 2.80744 2.84106 2.84723 2.85533 2.88705 2.94386 2.95129 3.08118 3.15545 3.17419 3.26479 3.26778 3.32495 3.33794 3.36471 3.46761 3.49338 3.59160 3.68884 3.98051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C H C H C H C C C C O O N H -0.145963 0.190534 -0.140304 0.178403 -0.140303 0.178404 -0.145968 0.190533 -0.019448 -0.019453 0.656111 0.656114 -0.599051 -0.599030 -0.633258 0.392679 -0.00000 1.63579570e+00 -1.00258077e-04 1.39854394e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1578 -0.0003 0.0036 4.1578 -49.6594 -74.2396 -62.7880 0.0003 -0.0074 0.0000 12.5696 -12.0106 -0.5590 0.0003 -0.0074 0.0000 6.8473 -0.0019 0.0020 46.8930 -0.0005 0.0082 -8.7228 -0.0002 0.0024 -0.0000 -904.0402 -840.6277 -61.0106 0.0007 -0.0316 0.0027 -0.0001 -0.0032 0.0000 -350.5331 -209.3995 -137.7046 0.0000 -0.0071 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -512.9570115 5.438E-9 7.922E-5 9.3451932,-8.9295583,-0.4156349,0.0071445,0.0074599,0.0000135 C01 [X(C8H5N1O2)] -1.6357959 -0.0005182 0.0010713 -0.000012552 0.000014462 0.000006101 -0.000002276 -0.000006780 0.000000801 0.000016221 0.000004541 -0.000006039 -0.000007678 -0.000009510 -0.000000129 0.000017550 -0.000004862 -0.000006130 -0.000007365 0.000008757 -0.000000162 -0.000016477 -0.000014357 0.000006357 -0.000003515 0.000006328 0.000000798 0.000038456 -0.000012346 0.000060289 0.000025903 0.000016189 0.000059691 0.000026247 0.000063817 -0.000195990 0.000037254 -0.000090323 -0.000194026 0.000014852 -0.000001780 0.000068089 0.000017829 0.000012850 0.000067388 -0.000355930 0.000009986 0.000132943 0.000211480 0.000003029 0.000000017 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:-1.3093,1.4222,.0001;-1.308,2.507,.0001;-2.5054,.698,-.0002;-3.4511,1.23,-.0005;-2.5049,-.6983,-.0002;-3.4502,-1.2309,-.0005;-1.3082,-1.4216,.0001;-1.3061,-2.5064,.0001;-.1306,-.696,.0005;-.1311,.6975,.0005;1.2874,-1.1582,.0011;1.2865,1.1609,.0011;1.7243,-2.2914,.0006;1.7226,2.2944,.0006;2.0563,.0016,.0003;3.0691,.0019,.0009; Gaussian 16 GINC-DALTON-N06 MUMA AWUYEX ES64L-G16RevC.01 42 C1[X(C8H5NO2)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:-1.3093,1.4222,.0001;-1.308,2.507,.0001;-2.5054,.698,-.0002;-3.4511,1.23,-.0005;-2.5049,-.6983,-.0002;-3.4502,-1.2309,-.0005;-1.3082,-1.4216,.0001;-1.3061,-2.5064,.0001;-.1306,-.696,.0005;-.1311,.6975,.0005;1.2874,-1.1582,.0011;1.2865,1.1609,.0011;1.7243,-2.2914,.0006;1.7226,2.2944,.0006;2.0563,.0016,.0003;3.0691,.0019,.0009; AWUYEX Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 1 12 1 12 1 12 1 12 12 12 12 16 16 14 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 0 1 0 1 0 1 0 1 0 0 0 0 0 0 2 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 4.5500000 1.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "phthalimide.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 12 15 2 3 10 4 5 6 7 8 9 10 11 12 13 15 14 15 16 1.0848 1.3983 1.3832 1.0851 1.3962 1.0851 1.3983 1.0848 1.3832 1.3935 1.4914 1.4914 1.2145 1.3916 1.2145 1.3916 1.0127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 9 9 13 10 10 14 11 11 12 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 3 10 10 4 5 5 6 7 7 8 9 9 10 11 11 9 12 12 13 15 15 14 15 15 12 16 16 121.2606 121.5295 117.2099 119.4476 121.1726 119.3798 119.3796 121.1723 119.4481 121.2613 117.2097 121.5289 121.6181 130.3034 108.0785 121.6173 130.3031 108.0796 129.1441 105.4871 125.3688 129.1456 105.486 125.3683 112.8688 123.5642 123.567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 11 11 7 7 10 10 1 1 9 9 9 9 13 13 10 10 14 14 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 4 5 4 5 9 12 9 12 6 7 6 7 8 9 8 9 10 11 10 11 1 12 1 12 13 15 13 15 14 15 14 15 12 16 12 16 11 16 11 16 0.0002 179.9993 179.997 -0.0039 -179.9994 0.0027 0.0039 -179.994 -179.9991 0.0 0.0 179.9991 -179.9994 0.0039 -0.0003 -179.9969 -0.004 179.9938 179.9994 -0.0029 0.0001 179.9984 -179.9981 0.0002 0.0408 179.9559 -179.9612 -0.0461 -0.0403 -179.9561 179.9615 0.0458 0.0791 179.9653 179.9983 -0.1154 -0.0789 -179.9652 -179.9988 0.1149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00383 0.00911 0.01412 0.01436 0.01693 0.01795 0.02048 0.02373 0.02653 0.02851 0.03068 0.04337 0.04832 0.09962 0.10849 0.10909 0.12178 0.12415 0.16241 0.17740 0.18878 0.19532 0.21702 0.22379 0.23744 0.26047 0.27398 0.32250 0.33451 0.35770 0.36888 0.36977 0.37145 0.37169 0.41701 0.42945 0.47262 0.47832 0.49514 0.52834 0.86289 0.88413 Angle between quadratic step and forces= 60.92 degrees. 1 2 0.00019748 0.00000015 0.00000020 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.05004 2.64232 2.61390 2.05046 2.63852 2.05046 2.64233 2.05003 2.61389 2.63328 2.81840 2.81839 2.29512 2.62974 2.29510 2.62981 1.91377 2.11640 2.12109 2.04570 2.08475 2.11486 2.08357 2.08357 2.11486 2.08476 2.11641 2.04570 2.12108 2.12264 2.27422 1.88632 2.12262 2.27422 1.88634 2.25399 1.84110 2.18810 2.25402 1.84108 2.18809 1.96993 2.15660 2.15665 0.00000 3.14158 3.14154 -0.00007 -3.14158 0.00005 0.00007 -3.14149 -3.14158 0.00000 -0.00000 3.14158 -3.14158 0.00007 -0.00000 -3.14154 -0.00007 3.14148 3.14158 -0.00005 0.00000 3.14156 -3.14156 0.00000 0.00071 3.14082 -3.14092 -0.00080 -0.00070 -3.14083 3.14092 0.00080 0.00138 3.14099 3.14156 -0.00201 -0.00138 -3.14099 -3.14157 0.00201 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00008 0.00002 -0.00010 0.00021 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00003 0.00004 -0.00003 0.00004 -0.00003 -0.00005 -0.00003 0.00001 0.00003 0.00005 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00007 -0.00005 -0.00003 0.00002 -0.00023 0.00005 -0.00029 0.00045 0.00001 0.00003 -0.00004 0.00009 0.00003 -0.00012 -0.00012 0.00004 0.00008 -0.00000 -0.00004 0.00004 -0.00000 0.00004 -0.00003 0.00001 0.00004 -0.00005 0.00009 -0.00005 -0.00004 0.00006 -0.00003 -0.00003 0.00017 -0.00006 -0.00011 -0.00000 0.00001 0.00005 0.00007 -0.00001 -0.00005 -0.00007 -0.00011 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00007 0.00001 -0.00005 0.00007 0.00011 0.00001 0.00005 -0.00000 0.00003 -0.00003 -0.00000 -0.00071 0.00077 -0.00067 0.00081 0.00070 -0.00077 0.00067 -0.00080 -0.00138 0.00061 0.00003 0.00201 0.00138 -0.00061 -0.00002 -0.00200 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00007 -0.00005 -0.00003 0.00002 -0.00023 0.00005 -0.00029 0.00045 0.00001 0.00003 -0.00004 0.00009 0.00003 -0.00012 -0.00012 0.00004 0.00008 -0.00000 -0.00004 0.00004 -0.00000 0.00004 -0.00003 0.00001 0.00004 -0.00005 0.00009 -0.00005 -0.00004 0.00006 -0.00003 -0.00003 0.00017 -0.00006 -0.00011 -0.00000 0.00001 0.00005 0.00007 -0.00001 -0.00005 -0.00007 -0.00011 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00007 0.00001 -0.00005 0.00007 0.00011 0.00001 0.00005 -0.00000 0.00003 -0.00003 -0.00000 -0.00071 0.00077 -0.00067 0.00081 0.00070 -0.00077 0.00067 -0.00080 -0.00138 0.00061 0.00003 0.00201 0.00138 -0.00061 -0.00002 -0.00200 2.05002 2.64230 2.61392 2.05047 2.63851 2.05047 2.64230 2.05002 2.61392 2.63335 2.81835 2.81835 2.29514 2.62952 2.29514 2.62952 1.91422 2.11640 2.12112 2.04566 2.08485 2.11489 2.08345 2.08345 2.11489 2.08485 2.11640 2.04566 2.12112 2.12263 2.27426 1.88629 2.12263 2.27426 1.88629 2.25408 1.84105 2.18806 2.25408 1.84105 2.18806 1.97010 2.15654 2.15654 -0.00000 3.14159 -3.14159 0.00000 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000033 0.001016 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.044742e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 12 15 2 3 10 4 5 6 7 8 9 10 11 12 13 15 14 15 16 1.0848 1.3983 1.3832 1.0851 1.3962 1.0851 1.3983 1.0848 1.3832 1.3935 1.4914 1.4914 1.2145 1.3916 1.2145 1.3916 1.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002 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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 9 9 13 10 10 14 11 11 12 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 3 10 10 4 5 5 6 7 7 8 9 9 10 11 11 9 12 12 13 15 15 14 15 15 12 16 16 121.2606 121.5295 117.2099 119.4476 121.1726 119.3798 119.3796 121.1723 119.4481 121.2613 117.2097 121.5289 121.6181 130.3034 108.0785 121.6173 130.3031 108.0796 129.1441 105.4871 125.3688 129.1456 105.486 125.3683 112.8688 123.5642 123.567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 11 11 7 7 10 10 1 1 9 9 9 9 13 13 10 10 14 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 4 5 4 5 9 12 9 12 6 7 6 7 8 9 8 9 10 11 10 11 1 12 1 12 13 15 13 15 14 15 14 15 12 16 12 16 11 16 11 0.0002 179.9993 -180.003 -0.0039 -179.9994 0.0027 0.0039 180.006 -179.9991 0.0 0.0 179.9991 -179.9994 0.0039 -0.0003 180.0031 -0.004 -180.0062 179.9994 -0.0029 0.0001 -180.0016 180.0019 0.0002 0.0408 179.9559 -179.9612 -0.0461 -0.0403 -179.9561 179.9615 0.0458 0.0791 -180.0347 179.9983 -0.1154 -0.0789 180.0348 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0077266929 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.084832 0.000000 1.398258 2.169399 0.000000 2.150410 2.494716 1.085059 0.000000 2.434282 3.421443 1.396245 2.147876 0.000000 3.409176 4.308264 2.147873 2.460894 1.085059 0.000000 2.843767 3.928599 2.434281 3.409178 1.398260 2.150417 0.000000 3.928598 5.013428 3.421448 4.308275 2.169408 2.494739 1.084831 0.000000 2.424041 3.412564 2.753676 3.838603 2.374261 3.362397 1.383209 2.158584 0.000000 1.383214 2.158596 2.374266 3.362399 2.753685 3.838612 2.424046 3.412562 1.393473 0.000000 3.660807 4.491166 4.222646 5.306290 3.820037 4.738104 2.608916 2.922963 1.491435 2.335808 0.000000 2.608910 2.922967 3.820030 4.738091 4.222647 5.306292 3.660810 4.491162 2.335817 1.491425 2.319138 0.000000 4.795230 5.676341 5.179519 6.259835 4.519344 5.282073 3.154861 3.038082 2.446712 3.518043 1.214524 3.479987 0.000000 3.154870 3.038109 4.519350 5.282075 5.179525 6.259840 4.795230 5.676331 3.518044 2.446709 3.479969 1.214512 4.585837 0.000000 3.653179 4.194805 4.614588 5.642768 4.614586 5.642767 3.653169 4.194777 2.295501 2.295503 1.391600 1.391634 2.316946 2.316962 0.000000 4.602962 5.043275 5.617748 6.634803 5.617740 6.634792 4.602935 5.043218 3.274902 3.274913 2.126144 2.126202 2.658557 2.658618 1.012724 0.000000 C8H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;11;12;15;13;14;2;4;6;8;16/rA:16nC0H0C0H0C0H0C0H0C0C0C0C0O0O0N0H0/rB:;;;;;;;;;;;;;;;/rC:1.3565,-1.4219,0;1.3549,-2.5067,0;2.5529,-.6981,-.0001;3.4984,-1.2304,-.0002;2.5529,.6981,-.0001;3.4984,1.2305,-.0002;1.3565,1.4219,0;1.3548,2.5067,0;.1786,.6967,.0002;.1786,-.6967,.0002;-1.2392,1.1596,.0004;-1.2392,-1.1596,.0004;-1.6757,2.2929,-.0001;-1.6757,-2.2929,-.0001;-2.0086,0,-.0005;-3.0213,0,-.0001; 1.7545254 1.1981786 0.7119694 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 NBasis= 191 RedAO= T EigKep= 3.88D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 201 201 201 201 201 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -512.957011508521 -512.957011509 1 5.095467959065e+02 -2.307606386992e+03 7.292277025832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589844057 LenY= 8589802812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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. 4811 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=372642403. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.14D-14 1.96D-09 XBig12= 7.19D+01 4.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.14D-14 1.96D-09 XBig12= 1.10D+01 7.28D-01. 48 vectors produced by pass 2 Test12= 1.14D-14 1.96D-09 XBig12= 3.09D-01 1.47D-01. 48 vectors produced by pass 3 Test12= 1.14D-14 1.96D-09 XBig12= 4.81D-03 1.70D-02. 48 vectors produced by pass 4 Test12= 1.14D-14 1.96D-09 XBig12= 3.45D-05 1.05D-03. 48 vectors produced by pass 5 Test12= 1.14D-14 1.96D-09 XBig12= 2.46D-07 1.14D-04. 48 vectors produced by pass 6 Test12= 1.14D-14 1.96D-09 XBig12= 1.18D-09 5.65D-06. 18 vectors produced by pass 7 Test12= 1.14D-14 1.96D-09 XBig12= 4.48D-12 2.91D-07. 3 vectors produced by pass 8 Test12= 1.14D-14 1.96D-09 XBig12= 1.76D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 357 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.362 0.000 167.920 0.001 -0.000 48.693 127.452 0.001 145.568 0.003 -0.000 48.200 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT1500.200S 2023-07-29T21:29:44.000 -19.27800 -19.27798 -14.49965 -10.43347 -10.43345 -10.32302 -10.32252 -10.31874 -10.31872 -10.31427 -10.31380 -1.18236 -1.16422 -1.06450 -0.97720 -0.88166 -0.86943 -0.76928 -0.75738 -0.70263 -0.67540 -0.61165 -0.60098 -0.57740 -0.56697 -0.54001 -0.53920 -0.52961 -0.52287 -0.49344 -0.46638 -0.45877 -0.44779 -0.38337 -0.37908 -0.35889 -0.34730 -0.34435 -0.01671 0.03431 0.10732 0.12462 0.14974 0.15439 0.15533 0.18031 0.18851 0.21533 0.21687 0.24413 0.24745 0.25643 0.25949 0.26658 0.28786 0.29330 0.30402 0.30418 0.31243 0.33953 0.35694 0.36218 0.37318 0.40666 0.41287 0.43046 0.48500 0.51057 0.52864 0.56738 0.60151 0.64850 0.64902 0.67334 0.67722 0.67741 0.67799 0.69554 0.69609 0.73277 0.74823 0.75521 0.75637 0.81102 0.81652 0.85236 0.85648 0.88655 0.90532 0.90594 0.92213 0.94578 0.96069 0.99349 1.00054 1.01888 1.05505 1.07118 1.07903 1.11887 1.12212 1.14437 1.20330 1.21673 1.23989 1.24661 1.25826 1.26055 1.27662 1.30747 1.33978 1.36016 1.36064 1.36104 1.39089 1.39837 1.41729 1.44298 1.46408 1.47941 1.49369 1.49466 1.51170 1.53657 1.60446 1.62540 1.72872 1.81463 1.81535 1.84058 1.84464 1.86427 1.89143 1.90495 1.91596 1.95243 1.96077 1.99067 2.00832 2.03359 2.06187 2.06745 2.07204 2.10822 2.11651 2.16159 2.20557 2.21097 2.21114 2.24812 2.26248 2.28828 2.35345 2.35392 2.43828 2.46939 2.48345 2.49592 2.49685 2.51247 2.51633 2.53322 2.56257 2.58374 2.58468 2.61819 2.64341 2.66377 2.69887 2.73477 2.77577 2.80744 2.84106 2.84723 2.85533 2.88705 2.94386 2.95129 3.08118 3.15545 3.17419 3.26479 3.26778 3.32495 3.33794 3.36471 3.46761 3.49338 3.59160 3.68884 3.98051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C H C H C H C C C C O O N H -0.145963 0.190534 -0.140304 0.178403 -0.140303 0.178404 -0.145968 0.190533 -0.019448 -0.019453 0.656111 0.656114 -0.599051 -0.599031 -0.633258 0.392679 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 7 9 10 11 12 13 14 15 C C C C C C C C O O N 0.044570 0.038099 0.038101 0.044566 -0.019448 -0.019453 0.656111 0.656114 -0.599051 -0.599031 -0.240578 0.00000 1.63579540e+00 -9.92545180e-05 1.39863942e-03 1.65362381e+02 3.95648897e-04 1.67920410e+02 1.24575344e-03 -4.48901630e-05 4.86926855e+01 -15.2341 -0.0008 -0.0007 0.0004 13.5653 17.5409 135.7531 150.6781 186.1031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 135.7476 150.6621 186.1030 252.2537 350.5455 416.1655 469.2685 499.6408 539.1998 557.7835 656.4505 676.6557 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