Gaussian 09 GINC-KIMIK2021 CBGUSER 000227579 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:8,4,14,12,15,9,10,16,17,6,11,7,3,5,13,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s5;s7;s7;s1s11;s12;s13s14;s2s9;s2s10;s4;s4;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24679.inp" -scrdir="/scratch/" chk=000227579.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227579 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 13 32 16 17 4 5 6 8 18 19 9 10 7 20 11 12 21 22 23 16 24 17 25 13 26 14 27 15 15 28 29 30 31 1.3748 0.9881 1.359 1.3588 1.5063 1.4854 1.3397 1.5278 1.1114 1.1096 1.4024 1.4021 1.4749 1.0942 1.3981 1.4079 1.0965 1.0959 1.0979 1.4034 1.0868 1.4036 1.0873 1.4036 1.0868 1.3956 1.0868 1.4019 1.3984 1.0906 1.0834 1.0964 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 13 16 4 4 5 3 3 3 8 8 18 3 3 9 3 3 7 6 6 11 4 4 4 21 21 22 5 5 16 5 5 17 7 7 13 7 7 14 1 1 11 12 12 15 13 13 14 2 2 9 2 2 10 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 32 17 5 6 6 8 18 19 18 19 19 9 10 10 7 20 20 11 12 12 21 22 23 22 23 23 16 24 24 17 25 25 13 26 26 14 27 27 11 15 15 15 28 28 14 29 29 9 30 30 10 31 31 112.1662 117.8868 115.2239 124.1981 120.5734 110.8362 110.1841 110.3112 109.7146 110.0044 105.6646 120.47 120.4207 119.1076 124.417 121.6524 113.9305 119.6099 120.0199 120.3592 111.6187 111.1152 111.2178 107.6154 107.6028 107.472 118.6082 120.7532 120.6382 118.6262 120.6319 120.7418 118.1178 121.8754 120.0069 120.0848 119.6542 120.2606 115.0216 122.3316 122.6467 120.8853 119.7512 119.3635 117.9061 121.3381 120.7558 122.8937 115.9305 121.1758 122.8772 115.9462 121.1766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 32 32 17 17 16 16 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 10 10 3 3 9 9 3 3 20 20 6 6 12 12 6 6 11 11 5 5 24 24 5 5 25 25 7 7 26 26 7 7 27 27 1 1 11 11 12 12 28 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 16 16 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 11 15 9 30 10 31 8 18 19 8 18 19 9 10 9 10 7 20 7 20 21 22 23 21 22 23 21 22 23 16 24 16 24 17 25 17 25 11 12 11 12 13 26 13 26 14 27 14 27 2 30 2 30 2 31 2 31 1 15 1 15 15 28 15 28 14 29 14 29 13 29 13 29 -179.6277 0.4688 0.1258 -179.8859 0.0162 179.9752 -86.5465 151.8213 35.5379 92.6698 -28.9625 -145.2459 -77.86 101.6503 102.8929 -77.5968 0.4433 -179.3986 179.6198 -0.2221 59.1423 179.2745 -61.044 -178.9503 -58.8181 60.8635 -63.1211 57.0111 176.6927 179.5463 -0.6932 0.0296 179.7901 -179.4158 0.5453 0.1012 -179.9378 -95.3892 85.8134 84.4636 -94.3338 -178.8664 1.1215 -0.0732 179.9147 178.7698 -0.98 -0.0185 -179.7682 -0.1491 179.8631 -179.9099 0.1023 -0.1289 179.9143 179.9101 -0.0468 -179.8174 0.0858 0.1944 -179.9024 0.1032 -179.8899 179.8515 -0.1416 179.8917 -0.1993 -0.0045 179.9046 -0.0909 179.9995 179.9022 -0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7873 LenP2D= 26074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00395 0.00567 0.00674 0.01647 0.01803 0.01948 0.02024 0.02035 0.02051 0.02053 0.02059 0.02068 0.02073 0.02078 0.02086 0.02096 0.02099 0.02116 0.02124 0.02141 0.02201 0.02217 0.02389 0.03522 0.04493 0.05212 0.05474 0.05650 0.09298 0.12905 0.14578 0.15714 0.15967 0.15996 0.15999 0.16000 0.16001 0.16011 0.16029 0.16048 0.16077 0.16170 0.17001 0.21498 0.22002 0.22133 0.22579 0.22863 0.23449 0.23643 0.23825 0.24921 0.25504 0.25665 0.29521 0.29534 0.31882 0.32512 0.32925 0.33473 0.33974 0.34081 0.34087 0.34161 0.34291 0.34502 0.34750 0.34859 0.35146 0.35201 0.35301 0.35521 0.36497 0.39707 0.41223 0.41755 0.42681 0.43557 0.44615 0.45054 0.45464 0.45802 0.46021 0.47630 0.50112 0.50504 0.52199 0.52594 0.60989 RFO step: Lambda=-1.70272753D-07. 1 2 0.00133793 0.00000087 0.00000075 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.65853 1.86947 2.58339 2.58595 2.88515 2.82853 2.59818 2.93404 2.08181 2.09712 2.69004 2.69129 2.79992 2.07884 2.68493 2.69681 2.08559 2.08840 2.08761 2.66686 2.06872 2.66489 2.06890 2.66473 2.06933 2.66448 2.06642 2.67606 2.66995 2.07018 2.07420 2.07152 2.07142 1.93568 2.02623 2.04427 2.16676 2.07180 1.96882 1.91310 1.92662 1.89222 1.90318 1.85618 2.11757 2.13929 2.02631 2.26366 2.03942 1.98005 2.06005 2.15424 2.06731 1.95446 1.92455 1.92977 1.88544 1.88194 1.88551 2.09444 2.10832 2.08020 2.09465 2.10593 2.08219 2.10595 2.10764 2.06948 2.10076 2.09316 2.08773 2.03454 2.14123 2.10740 2.11153 2.08897 2.08261 2.07284 2.10694 2.10329 2.16234 2.01840 2.10245 2.16213 2.01805 2.10297 -3.13702 -0.00067 -0.00221 3.13867 0.00651 -3.12612 -0.99123 -3.10144 1.14276 2.12117 0.01095 -2.02803 -0.61287 2.53398 2.55627 -0.58007 0.08734 -3.06668 -3.08388 0.04529 1.05751 -3.12568 -1.04163 -3.10360 -1.00360 1.08045 -1.08959 1.01041 3.09446 -3.11167 0.00741 0.02500 -3.13911 3.11556 -0.05729 -0.02104 3.08930 -2.52213 0.68113 0.63155 -2.44838 -3.12019 0.03775 -0.03712 3.12082 3.10616 0.02447 0.02647 -3.05523 -0.01415 3.12819 -3.13359 0.00874 0.00561 3.13783 -3.10516 0.02706 -3.12573 0.02100 -0.00013 -3.13658 0.00050 -3.12801 3.08238 -0.04613 -3.12966 -0.00406 0.00647 3.13207 -0.01715 3.14040 3.11141 -0.01423 -0.00008 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00001 -0.00009 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00008 0.00003 0.00005 0.00006 -0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00009 0.00008 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00005 -0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 -0.00002 0.00000 -0.00003 0.00012 -0.00009 -0.00022 0.00007 0.00007 0.00000 0.00002 0.00011 0.00002 -0.00001 0.00002 0.00004 0.00003 0.00006 0.00004 0.00004 0.00004 0.00002 0.00007 0.00003 0.00004 0.00002 0.00003 0.00001 0.00001 0.00006 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00007 0.00014 0.00035 -0.00014 -0.00037 -0.00006 0.00017 0.00004 -0.00024 0.00013 0.00010 0.00003 -0.00002 -0.00001 -0.00011 0.00011 -0.00002 0.00033 -0.00010 -0.00004 0.00000 -0.00015 -0.00006 -0.00006 -0.00008 0.00014 -0.00008 -0.00002 0.00010 0.00007 0.00005 -0.00013 -0.00001 0.00002 -0.00001 0.00002 0.00008 -0.00010 0.00000 0.00002 -0.00002 0.00005 -0.00007 0.00002 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-0.00020 0.00025 0.00070 -0.00013 0.00031 0.00101 0.00098 0.00072 0.00068 0.00008 0.00005 0.00011 0.00009 -0.00008 -0.00029 -0.00012 -0.00033 0.00008 -0.00020 0.00011 -0.00016 0.00057 -0.00051 0.00013 -0.00095 0.00018 -0.00001 0.00021 0.00002 0.00002 0.00003 0.00023 0.00024 -0.00030 -0.00023 -0.00009 -0.00002 0.00009 0.00002 0.00007 0.00000 2.65836 1.86945 2.58336 2.58596 2.88528 2.82862 2.59812 2.93364 2.08185 2.09720 2.69005 2.69123 2.80004 2.07886 2.68486 2.69684 2.08562 2.08845 2.08771 2.66691 2.06876 2.66494 2.06892 2.66476 2.06940 2.66451 2.06646 2.67612 2.66992 2.07019 2.07428 2.07152 2.07141 1.93557 2.02629 2.04411 2.16677 2.07193 1.96926 1.91279 1.92617 1.89215 1.90340 1.85635 2.11726 2.13946 2.02646 2.26357 2.03944 1.98012 2.06006 2.15424 2.06729 1.95484 1.92436 1.92985 1.88544 1.88174 1.88543 2.09435 2.10824 2.08038 2.09456 2.10589 2.08233 2.10607 2.10771 2.06930 2.10074 2.09321 2.08770 2.03457 2.14137 2.10724 2.11152 2.08901 2.08258 2.07294 2.10687 2.10326 2.16232 2.01847 2.10239 2.16212 2.01805 2.10297 -3.13707 -0.00052 -0.00189 3.13926 0.00587 -3.12573 -0.98995 -3.10015 1.14431 2.12196 0.01176 -2.02697 -0.61494 2.53150 2.55467 -0.58208 0.08758 -3.06614 -3.08414 0.04533 1.05818 -3.12488 -1.04101 -3.10309 -1.00296 1.08091 -1.08880 1.01132 3.09519 -3.11221 0.00683 0.02483 -3.13931 3.11581 -0.05659 -0.02117 3.08962 -2.52111 0.68210 0.63227 -2.44770 -3.12011 0.03781 -0.03701 3.12091 3.10608 0.02417 0.02635 -3.05555 -0.01407 3.12798 -3.13348 0.00858 0.00617 3.13731 -3.10503 0.02611 -3.12554 0.02099 0.00008 -3.13657 0.00051 -3.12798 3.08261 -0.04589 -3.12995 -0.00429 0.00638 3.13205 -0.01706 3.14042 3.11148 -0.01422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000023 0.004923 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.621802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 13 32 16 17 4 5 6 8 18 19 9 10 7 20 11 12 21 22 23 16 24 17 25 13 26 14 27 15 15 28 29 30 31 1.4068 0.9893 1.3671 1.3684 1.5268 1.4968 1.3749 1.5526 1.1016 1.1097 1.4235 1.4242 1.4817 1.1001 1.4208 1.4271 1.1036 1.1051 1.1047 1.4112 1.0947 1.4102 1.0948 1.4101 1.095 1.41 1.0935 1.4161 1.4129 1.0955 1.0976 1.0962 1.0961 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 13 16 4 4 5 3 3 3 8 8 18 3 3 9 3 3 7 6 6 11 4 4 4 21 21 22 5 5 16 5 5 17 7 7 13 7 7 14 1 1 11 12 12 15 13 13 14 2 2 9 2 2 10 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 32 17 5 6 6 8 18 19 18 19 19 9 10 10 7 20 20 11 12 12 21 22 23 22 23 23 16 24 24 17 25 25 13 26 26 14 27 27 11 15 15 15 28 28 14 29 29 9 30 30 10 31 31 110.9063 116.0944 117.1279 124.1461 118.7055 112.8049 109.6124 110.3872 108.4164 109.0444 106.3514 121.3281 122.572 116.0993 129.6981 116.8502 113.4484 118.0322 123.4286 118.4479 111.9824 110.2687 110.5678 108.0279 107.8273 108.0319 120.0029 120.798 119.1867 120.0146 120.6609 119.3006 120.6623 120.7587 118.5726 120.3646 119.929 119.6179 116.5707 122.6836 120.745 120.9818 119.6893 119.3247 118.7652 120.7185 120.5099 123.8927 115.646 120.4613 123.881 115.6259 120.4911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 32 32 17 17 16 16 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 18 18 18 19 19 19 3 3 10 10 3 3 9 9 3 3 20 20 6 6 12 12 6 6 11 11 5 5 24 24 5 5 25 25 7 7 26 26 7 7 27 27 1 1 11 11 12 12 28 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 16 16 17 17 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 11 15 9 30 10 31 8 18 19 8 18 19 9 10 9 10 7 20 7 20 21 22 23 21 22 23 21 22 23 16 24 16 24 17 25 17 25 11 12 11 12 13 26 13 26 14 27 14 27 2 30 2 30 2 31 2 31 1 15 1 15 15 28 15 28 14 29 14 29 13 29 13 -179.7379 -0.0385 -0.1268 179.8325 0.373 -179.1137 -56.7931 -177.6997 65.4754 121.534 0.6273 -116.1976 -35.1148 145.1862 146.4638 -33.2353 5.0041 -175.7077 -176.6934 2.5947 60.5907 -179.0883 -59.6809 -177.8234 -57.5023 61.9051 -62.429 57.8921 177.2995 -178.2854 0.4248 1.4322 -179.8576 178.5082 -3.2823 -1.2056 177.0039 -144.5071 39.0257 36.1851 -140.282 -178.7737 2.163 -2.1268 178.8099 177.9698 1.4018 1.5165 -175.0516 -0.8107 179.2318 -179.5416 0.501 0.3212 179.7842 -177.9126 1.5503 -179.091 1.2035 -0.0075 -179.7131 0.0284 -179.2218 176.6072 -2.6431 -179.3163 -0.2325 0.3709 179.4546 -0.9824 179.9319 178.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,4,14,12,15,9,10,16,17,6,11,7,3,5,13,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s5;s7;s7;s1s11;s12;s13s14;s2s9;s2s10;s4;s4;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.590800 0.000000 5.654049 4.299749 0.000000 5.705544 5.120389 1.506277 0.000000 6.964662 2.814380 1.485399 2.526315 0.000000 4.826757 5.117768 1.339678 2.516344 2.454689 0.000000 3.624308 6.577163 2.490714 3.020076 3.847872 1.474899 0.000000 5.461837 5.610055 2.498068 1.527842 3.287946 3.356972 3.699078 0.000000 8.127551 2.426500 2.507163 3.268324 1.402419 3.419986 4.758390 4.292906 0.000000 7.269328 2.426319 2.506299 3.469045 1.402131 3.235596 4.611808 3.682825 2.417817 0.000000 2.343656 7.371786 3.390331 3.734929 4.701175 2.483460 1.398071 3.872501 5.817637 5.154651 0.000000 4.144308 7.372699 3.336710 3.612608 4.675711 2.497058 1.407908 4.562554 5.276042 5.676823 2.434440 0.000000 1.374846 8.746672 4.650093 4.753658 6.031990 3.758413 2.402991 4.839361 7.078623 6.546267 1.403608 2.771252 0.000000 3.679893 8.747752 4.619251 4.668440 6.016400 3.777447 2.428974 5.407665 6.650017 6.961633 2.814120 1.395624 2.399174 0.000000 2.432541 9.384337 5.180942 5.176796 6.617431 4.293989 2.819271 5.546851 7.465029 7.358144 2.461414 2.430423 1.401927 1.398408 0.000000 9.347918 1.359000 3.782457 4.528120 2.412679 4.650528 6.058098 5.343178 1.403384 2.756461 7.048574 6.634422 8.358851 8.018842 8.812840 0.000000 8.641148 1.358806 3.782180 4.669145 2.412831 4.522647 5.948756 4.884089 2.756797 1.403587 6.533520 6.946501 7.930730 8.270353 8.726547 2.328231 0.000000 5.253271 6.097137 2.158538 1.111389 3.424815 2.697648 2.671592 2.171427 4.037724 4.465338 3.436209 2.907140 4.199036 3.797598 4.381313 5.381723 5.697391 0.000000 6.786125 4.838476 2.158772 1.109566 2.643036 3.346350 3.988704 2.173775 2.939256 3.682641 4.819903 4.380980 5.804343 5.457645 6.107210 4.102342 4.643363 1.769814 0.000000 5.263530 4.958225 2.128516 3.515802 2.691943 1.094226 2.163774 4.295566 3.564529 3.236015 3.008786 3.090540 4.267848 4.332720 4.832249 4.604963 4.366713 3.773999 4.242346 0.000000 6.190829 4.953557 2.763667 2.184257 3.054946 3.760660 4.405710 1.096478 4.091627 3.088698 4.562036 5.400071 5.655958 6.347489 6.478821 4.909101 4.141702 3.096336 2.551011 4.524752 0.000000 5.867441 6.407089 3.456673 2.177499 4.227351 4.319361 4.464142 1.095852 5.063601 4.663169 4.573006 5.134472 5.319109 5.810416 5.910127 6.085767 5.768099 2.512125 2.504304 5.313538 1.769297 0.000000 4.470032 6.201808 2.773195 2.180347 3.763944 3.210768 3.270025 1.097919 4.944932 4.010909 3.079786 4.289901 3.999625 4.988100 4.885484 6.026358 5.315586 2.527825 3.094711 4.106229 1.770823 1.768838 0.000000 8.208490 3.402262 2.733438 3.268071 2.169503 3.554444 4.700561 4.552804 1.086830 3.410614 5.909136 4.926079 7.050193 6.265211 7.233080 2.169160 3.843247 3.789123 2.805249 3.815840 4.580037 5.205204 5.239317 0.000000 6.613146 3.403283 2.730209 3.616433 2.168362 3.230004 4.430210 3.465060 3.410324 1.087310 4.679513 5.665472 6.059505 6.842078 7.032853 3.843440 2.170837 4.564462 4.080386 3.250605 2.843218 4.483491 3.531857 4.321907 0.000000 2.546926 7.100967 3.481850 3.915497 4.600232 2.724614 2.177280 3.723148 5.866333 4.755997 1.086821 3.430985 2.162657 3.900657 3.436507 6.977275 6.110098 3.895201 5.016514 3.114481 4.206182 4.506033 2.801979 6.150023 4.089597 0.000000 5.230842 7.057594 3.345551 3.673331 4.508647 2.704106 2.162735 4.897085 4.823300 5.675199 3.414719 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5.114348 2.756541 1.410202 6.491329 6.858763 7.900314 8.202392 8.675565 2.321028 0.000000 6.004748 6.291522 2.161876 1.101647 3.502208 2.670170 2.726022 2.169102 4.098133 4.654848 3.945126 2.511515 4.723704 3.624546 4.606349 5.493302 5.902670 0.000000 7.481750 5.304934 2.177838 1.109746 2.905982 3.260616 3.871005 2.183261 2.882063 4.307843 5.235853 3.686401 6.173686 4.937466 6.063226 4.250318 5.282336 1.770176 0.000000 4.940602 4.899899 2.113475 3.532591 2.612290 1.100077 2.168560 4.503808 3.932701 2.628191 2.691004 3.406817 4.067349 4.567194 4.849351 4.858078 3.922372 3.757862 4.169549 0.000000 8.296137 4.523517 2.855598 2.216195 2.823277 4.120701 5.067031 1.103647 2.788332 3.778930 6.112149 5.423121 7.220774 6.655440 7.470198 3.738286 4.494078 3.103431 2.563767 4.780080 0.000000 8.055041 6.236612 3.515709 2.195633 4.127063 4.566528 5.025861 1.105135 4.208406 5.228944 6.082702 4.993445 6.916826 5.993438 6.888477 5.343877 6.146099 2.493450 2.509581 5.486253 1.787259 0.000000 6.962633 5.658694 2.827434 2.199139 3.431210 3.646609 4.225359 1.104717 4.036883 4.170489 5.019873 4.670358 5.995417 5.714226 6.310255 5.117076 5.215797 2.526357 3.104968 4.403818 1.784646 1.788170 0.000000 8.855631 3.420571 2.782901 2.759043 2.195579 4.038885 5.196055 3.193375 1.094721 3.426399 6.469845 5.410405 7.650114 6.782475 7.799498 2.167208 3.849777 3.786757 2.236763 4.489957 2.693369 3.782693 4.075809 0.000000 6.553200 3.421687 2.807241 4.177521 2.194795 2.791209 4.109012 4.500518 3.425059 1.094816 4.492694 5.343835 5.896048 6.564022 6.813888 3.849463 2.167589 4.801029 4.843861 2.192559 4.331591 5.604962 4.280058 4.361145 0.000000 2.580218 7.217427 3.962709 4.891843 4.874560 2.702503 2.192983 5.671792 6.253698 4.789018 1.095041 3.449625 2.159759 3.911730 3.436676 7.248733 6.083202 4.583204 5.760981 2.524509 6.271071 6.484136 5.183421 6.703709 3.974467 0.000000 5.317633 7.182915 3.056463 2.819556 4.417741 2.803956 2.188497 4.250398 5.052535 5.478506 3.440549 1.093503 3.912494 2.169739 3.440933 6.418237 6.745724 2.153490 2.927455 3.737011 5.035334 4.568052 4.596901 4.730829 5.529481 4.361689 0.000000 4.640082 9.588528 5.336364 5.033094 6.774865 4.729270 3.451876 6.216003 7.525505 7.679844 3.912304 2.172152 3.427082 1.095494 2.170814 8.892176 9.018103 4.070188 5.248037 5.513994 7.171069 6.322480 6.325360 7.205509 7.502060 5.006919 2.493384 0.000000 2.747033 10.617775 6.437539 6.494648 7.841227 5.436403 3.956365 7.496736 8.900821 8.382985 3.453062 3.451054 2.190460 2.185323 1.097617 10.197321 9.766612 5.553965 7.032585 5.923329 8.467882 7.765384 7.251743 8.840655 7.881619 4.341378 4.345555 2.506708 0.000000 10.687558 2.089913 4.724788 5.090285 3.452219 5.829268 7.202610 5.153171 2.182150 3.852362 8.309299 7.668542 9.617305 9.071563 9.971505 1.096200 3.299403 6.170014 4.726975 5.879029 4.270559 5.790725 5.839535 2.500852 4.944750 8.288186 7.084396 9.577234 11.046537 0.000000 8.958146 2.090839 4.739213 5.947106 3.452313 5.079776 6.493806 6.024176 3.852292 2.181487 6.948317 7.620904 8.350039 8.913575 9.252176 3.298911 1.096147 6.815098 6.326573 4.453024 5.418995 7.073750 5.989301 4.944951 2.502337 6.386847 7.614418 9.789479 10.326068 4.171809 0.000000 0.989281 10.690123 6.928499 7.361492 8.140715 5.717942 4.441616 8.185396 9.418380 8.285801 3.238918 4.702422 1.987743 3.937803 2.538704 10.567264 9.612642 6.597972 8.125496 5.847420 9.053695 8.667195 7.680591 9.626865 7.521739 3.553135 5.778889 4.663003 2.386227 11.545644 9.936030 0.000000 1.0441572 0.2053555 0.1843122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7798 LenP2D= 25690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.80D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.309547159078 -709.405111266975 -0.095564107896 -709.568388481142 -0.163277214167 -709.573284502060 -0.004896020918 -709.582146453804 -0.008861951744 -709.582856780481 -0.000710326677 -709.582900235527 -0.000043455046 -709.582904835979 -0.000004600452 -709.582943158529 -0.000038322550 -709.582943238909 -0.000000080380 -709.582943363406 -0.000000124498 -709.582943473649 -0.000000110243 -709.582943483869 -0.000000010220 -709.582943484522 -0.000000000653 -709.582943484576 -0.000000000054 -709.582943484610 -0.000000000033 -709.582943485 16 7.066808391819e+02 -3.817997083345e+03 1.318050822329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68915730e+00 -2.50301066e-01 -5.70545026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015242767 0.020802849 0.005694556 0.011738032 0.000878480 0.002715973 0.014645751 -0.002964072 -0.008710936 -0.007768319 -0.011192594 -0.010387921 -0.012010106 0.000669106 0.000624540 -0.008927372 -0.003592781 0.016182259 0.004769056 -0.001079776 -0.001061631 -0.001352269 0.008290006 -0.002971379 0.005833007 -0.003805027 -0.003137164 0.003716120 0.005006306 0.003818342 -0.003181282 -0.003924395 -0.001547335 0.003036165 -0.004849716 -0.001247324 0.002050045 0.001738483 0.001057587 -0.006441050 -0.010423833 -0.004637378 0.002753898 -0.000721147 0.000163010 0.004072086 -0.003450489 -0.001113306 0.004534033 0.003082090 0.002850906 0.001484771 0.002986611 0.001871197 0.000640293 0.001504953 0.001846625 0.006319078 0.000587686 0.002420373 0.005370097 0.002391374 0.001349137 -0.000896385 0.001469729 -0.006135250 -0.003426340 0.000383227 0.002623661 -0.001962640 -0.004463014 -0.002593163 -0.002924380 0.003531389 0.001648968 0.000849753 0.003838870 0.001705027 0.003477668 -0.004104657 -0.000905316 -0.001547724 -0.003065593 -0.001369078 -0.009334655 0.000470611 -0.000960825 -0.000000721 -0.000021653 0.000321835 0.000139450 -0.000148744 -0.000047094 -0.000413292 0.000175720 -0.000068896 0.020802849 0.005436592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.596567971088 -709.596776510787 -0.000208539699 -709.596776685067 -0.000000174279 -709.596852568661 -0.000075883595 -709.596851659193 0.000000909468 -709.596852913900 -0.000001254707 -709.596852926292 -0.000000012391 -709.596852953018 -0.000000026726 -709.596852953774 -0.000000000756 -709.596852953860 -0.000000000086 -709.596852953847 0.000000000012 -709.596852954 11 7.059679024230e+02 -3.776674109795e+03 1.297699925857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.55564 0.92838 0.83352 0.85736 0.08702 0.19852 0.13254 1.17432 0.81402 0.74591 0.57237 0.90180 0.86623 0.86664 0.11478 0.23295 0.23001 1.17436 0.81404 0.74841 0.55907 0.91940 0.85717 0.84335 0.09189 0.19046 0.21762 1.17448 0.81400 0.77531 0.32417 0.90356 0.81385 0.80726 -0.05076 0.06682 0.07884 1.17442 0.81412 0.75550 0.51872 0.92018 0.84661 0.83620 -0.00448 0.16950 0.17765 1.17433 0.81415 0.74402 0.54953 0.92603 0.85484 0.85233 0.16749 0.15180 0.17280 1.17443 0.81414 0.76710 0.50309 0.94124 0.80631 0.83228 0.18184 0.18126 0.14782 1.17444 0.81415 0.76691 0.50296 0.89269 0.81494 0.87156 0.14848 0.18621 0.17878 0.51491 0.23479 0.51221 0.28509 0.51531 0.25728 0.51162 0.25050 0.51120 0.27014 0.50992 0.26337 0.51539 0.25197 0.51451 0.25098 0.51133 0.23014 0.51738 0.23001 0.51589 0.25754 0.51300 0.26358 0.51671 0.24507 0.51664 0.24456 0.48464 0.15971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.438839 -0.003332 0.355847 -0.546219 0.337086 -0.433212 0.438822 -0.696976 -0.346335 -0.332832 -0.519015 -0.415761 0.292485 -0.208410 -0.407321 -0.349506 -0.351108 0.250305 0.202701 0.227411 0.237882 0.218663 0.226716 0.232632 0.234511 0.258530 0.252615 0.226569 0.223422 0.238226 0.238799 0.355646 0.00000 -1.72438406e+00 -3.67431311e-01 -7.58824196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3829 -0.9339 -1.9287 4.8788 -98.7511 -101.1045 -98.1374 0.5616 -5.0329 5.8044 0.5799 -1.7735 1.1936 0.5616 -5.0329 5.8044 -276.2576 -30.4116 -16.3190 16.6431 -32.1093 -25.7976 20.0333 -9.2781 -9.7087 8.9023 -5676.0284 -495.2727 -1105.4816 -223.0618 -216.6302 -63.3627 -97.4020 215.8640 -97.0521 -1119.3152 -1230.5759 -257.1854 36.9261 98.1879 6.4317 0 -709.596853 8.677E-9 3.962E-5 0.431151,-1.3185772,0.8874262,0.4175452,-3.7418456,4.3154336 C01 [X(C15H15N1O1)] -1.7243841 -0.3674313 -0.7588242 @ 0.000045582 -0.000014131 -0.000031377 0.000007723 0.000005487 -0.000040356 -0.000025804 -0.000088558 0.000037613 0.000033543 0.000145645 -0.000140580 0.000014319 0.000022752 0.000058628 0.000019736 -0.000021562 -0.000009806 -0.000029514 0.000040991 0.000016975 -0.000030190 -0.000123475 0.000059608 -0.000018980 -0.000019763 -0.000036288 0.000025843 0.000046870 -0.000040838 0.000026222 -0.000059893 -0.000064693 -0.000010706 -0.000013138 0.000017988 -0.000091399 0.000074298 0.000100948 -0.000022484 0.000002668 0.000002241 0.000068117 -0.000026213 -0.000032882 0.000032773 0.000035602 0.000024976 -0.000013763 -0.000046391 0.000046444 0.000001537 0.000026624 0.000010807 0.000027176 -0.000033688 0.000041101 -0.000005169 0.000019535 -0.000003738 0.000010361 0.000027586 -0.000013190 -0.000017300 -0.000014485 -0.000014780 -0.000000696 0.000027114 0.000003523 -0.000015531 -0.000012694 -0.000006332 -0.000001347 -0.000006099 0.000010132 -0.000003990 0.000024624 0.000021740 -0.000005097 -0.000012980 -0.000002746 -0.000006204 -0.000003856 0.000008564 -0.000028132 -0.000002796 0.000007637 -0.000010634 -0.000014975 -0.000002867 0.000003632 0.000020976 -0.000020716 0.000020377 -0.000006078 -0.000007735 210.1665999999999 AuxInfo=1/0/N:8,4,14,12,15,9,10,16,17,6,11,7,3,5,13,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s5;s7;s7;s1s11;s12;s13s14;s2s9;s2s10;s4;s4;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227579 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:8,4,14,12,15,9,10,16,17,6,11,7,3,5,13,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s5;s7;s7;s1s11;s12;s13s14;s2s9;s2s10;s4;s4;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-330.inp" -scrdir="/scratch/" chk=000227579-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227579 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000048 0.013083 0.005296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.4093949832 200 468 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,4,14,12,15,9,10,16,17,6,11,7,3,5,13,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s5;s7;s7;s1s11;s12;s13s14;s2s9;s2s10;s4;s4;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.759172 0.000000 6.120919 4.383642 0.000000 6.674993 5.260156 1.526753 0.000000 7.268129 2.887100 1.496795 2.579808 0.000000 4.881792 5.184886 1.374897 2.564726 2.471361 0.000000 3.713694 6.663703 2.586126 3.182395 3.905693 1.481657 0.000000 7.485292 5.326891 2.564994 1.552627 3.104302 3.668570 4.345793 0.000000 8.580253 2.451970 2.546061 3.037247 1.423506 3.711026 5.055223 3.387981 0.000000 7.343122 2.452107 2.562006 3.837212 1.424168 3.003764 4.462580 4.144308 2.416271 0.000000 2.396310 7.495577 3.744142 4.441147 4.906652 2.488509 1.420801 5.386577 6.192676 5.128802 0.000000 4.225731 7.487307 3.236910 3.272972 4.665153 2.561561 1.427092 4.579403 5.551352 5.511045 2.446838 0.000000 1.406832 8.888052 4.984098 5.436471 6.244666 3.794475 2.459789 6.378762 7.477829 6.535131 1.410113 2.820417 0.000000 3.744848 8.880101 4.617655 4.540816 6.057501 3.841133 2.461492 5.722778 6.958471 6.837079 2.817030 1.409980 2.434593 0.000000 2.477124 9.520590 5.353921 5.491431 6.747046 4.338918 2.858749 6.535889 7.823086 7.291346 2.456718 2.456672 1.416109 1.412880 0.000000 9.688160 1.367071 3.834744 4.420468 2.455006 4.872736 6.292598 4.551064 1.411241 2.756482 7.328631 6.889890 8.666384 8.299863 9.109703 0.000000 8.656474 1.368427 3.844232 4.980852 2.454827 4.379670 5.846176 5.114348 2.756541 1.410202 6.491328 6.858763 7.900315 8.202392 8.675565 2.321028 0.000000 6.004749 6.291523 2.161876 1.101647 3.502209 2.670170 2.726023 2.169102 4.098133 4.654848 3.945126 2.511515 4.723704 3.624546 4.606350 5.493302 5.902670 0.000000 7.481751 5.304934 2.177838 1.109746 2.905982 3.260616 3.871005 2.183262 2.882062 4.307843 5.235853 3.686401 6.173687 4.937466 6.063227 4.250318 5.282335 1.770176 0.000000 4.940603 4.899899 2.113475 3.532590 2.612290 1.100077 2.168560 4.503808 3.932701 2.628190 2.691003 3.406817 4.067349 4.567194 4.849351 4.858078 3.922372 3.757862 4.169549 0.000000 8.296137 4.523517 2.855598 2.216196 2.823276 4.120700 5.067031 1.103647 2.788332 3.778930 6.112149 5.423120 7.220774 6.655440 7.470198 3.738286 4.494078 3.103431 2.563767 4.780079 0.000000 8.055041 6.236612 3.515709 2.195634 4.127063 4.566528 5.025861 1.105136 4.208406 5.228944 6.082702 4.993445 6.916827 5.993438 6.888478 5.343878 6.146099 2.493450 2.509582 5.486253 1.787259 0.000000 6.962633 5.658694 2.827435 2.199139 3.431210 3.646609 4.225359 1.104717 4.036883 4.170489 5.019873 4.670358 5.995418 5.714226 6.310255 5.117076 5.215797 2.526358 3.104968 4.403818 1.784646 1.788170 0.000000 8.855632 3.420571 2.782901 2.759043 2.195579 4.038885 5.196055 3.193376 1.094721 3.426399 6.469845 5.410405 7.650115 6.782475 7.799498 2.167209 3.849777 3.786757 2.236763 4.489956 2.693370 3.782693 4.075809 0.000000 6.553200 3.421688 2.807241 4.177521 2.194795 2.791208 4.109012 4.500518 3.425059 1.094816 4.492693 5.343834 5.896048 6.564022 6.813888 3.849464 2.167590 4.801029 4.843860 2.192558 4.331590 5.604962 4.280058 4.361145 0.000000 2.580218 7.217427 3.962709 4.891842 4.874560 2.702504 2.192984 5.671792 6.253698 4.789017 1.095042 3.449626 2.159760 3.911731 3.436677 7.248733 6.083201 4.583205 5.760982 2.524509 6.271071 6.484137 5.183421 6.703709 3.974466 0.000000 5.317634 7.182915 3.056463 2.819555 4.417742 2.803956 2.188497 4.250398 5.052534 5.478506 3.440549 1.093502 3.912494 2.169739 3.440933 6.418238 6.745724 2.153490 2.927456 3.737011 5.035334 4.568052 4.596901 4.730829 5.529481 4.361690 0.000000 4.640082 9.588529 5.336364 5.033093 6.774865 4.729270 3.451876 6.216003 7.525505 7.679844 3.912305 2.172152 3.427083 1.095494 2.170814 8.892176 9.018103 4.070188 5.248038 5.513995 7.171069 6.322480 6.325360 7.205508 7.502059 5.006920 2.493384 0.000000 2.747033 10.617775 6.437538 6.494647 7.841227 5.436403 3.956364 7.496736 8.900820 8.382984 3.453062 3.451054 2.190460 2.185322 1.097617 10.197320 9.766611 5.553964 7.032585 5.923328 8.467881 7.765384 7.251742 8.840655 7.881618 4.341378 4.345554 2.506707 0.000000 10.687558 2.089913 4.724788 5.090285 3.452219 5.829267 7.202610 5.153171 2.182150 3.852362 8.309298 7.668541 9.617305 9.071563 9.971506 1.096199 3.299403 6.170014 4.726974 5.879029 4.270559 5.790724 5.839535 2.500852 4.944750 8.288186 7.084396 9.577234 11.046537 0.000000 8.958146 2.090839 4.739213 5.947106 3.452313 5.079776 6.493806 6.024176 3.852292 2.181488 6.948317 7.620904 8.350039 8.913575 9.252176 3.298911 1.096147 6.815098 6.326572 4.453024 5.418994 7.073750 5.989301 4.944951 2.502338 6.386847 7.614418 9.789479 10.326067 4.171809 0.000000 0.989280 10.690123 6.928498 7.361491 8.140714 5.717942 4.441615 8.185395 9.418379 8.285801 3.238918 4.702422 1.987742 3.937803 2.538703 10.567264 9.612642 6.597972 8.125495 5.847420 9.053694 8.667195 7.680590 9.626865 7.521738 3.553135 5.778888 4.663002 2.386227 11.545643 9.936029 0.000000 C15H15NO 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 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:8,4,14,12,15,9,10,16,17,6,11,7,3,5,13,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s5;s7;s7;s1s11;s12;s13s14;s2s9;s2s10;s4;s4;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0441571 0.2053555 0.1843122 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7798 LenP2D= 25690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.80D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.345373143017 -709.432812414149 -0.087439271132 -709.582854878261 -0.150042464112 -709.588073150718 -0.005218272456 -709.595961072358 -0.007887921640 -709.596800507962 -0.000839435604 -709.596845053628 -0.000044545666 -709.596851045772 -0.000005992144 -709.596891721180 -0.000040675408 -709.596891882922 -0.000000161742 -709.596891940446 -0.000000057524 -709.596892076785 -0.000000136339 -709.596892087055 -0.000000010270 -709.596892087618 -0.000000000563 -709.596892087697 -0.000000000080 -709.596892087711 -0.000000000014 -709.596892088 16 7.059676099141e+02 -3.776673451411e+03 1.297699554426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 7.66D+02 1.70D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.50D+02 2.82D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 1.06D+00 1.08D-01. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 1.07D-03 5.22D-03. 69 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 1.88D-07 5.69D-05. 6 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 1.26D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.72D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.910 0.811 165.831 -3.968 -20.554 96.346 536.987 17.609 344.265 -16.315 -69.679 161.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949S Sun Jan 7 17:53:11 2018 -18.79853 -13.99611 -9.97552 -9.93584 -9.93532 -9.93503 -9.92801 -9.92638 -9.91765 -9.91680 -9.91604 -9.91595 -9.91301 -9.90872 -9.90834 -9.90623 -9.88790 -0.97607 -0.86175 -0.78833 -0.76656 -0.71684 -0.69834 -0.69092 -0.68074 -0.65575 -0.59597 -0.57471 -0.56732 -0.55369 -0.55215 -0.51309 -0.47646 -0.45787 -0.45252 -0.43747 -0.42515 -0.41670 -0.40544 -0.39606 -0.39238 -0.38425 -0.37453 -0.36292 -0.35777 -0.35106 -0.34250 -0.33419 -0.33121 -0.31933 -0.30583 -0.30539 -0.30012 -0.29164 -0.27321 -0.24778 -0.24022 -0.20937 -0.20092 -0.19900 -0.08505 -0.05015 -0.04482 -0.03499 0.00444 0.02715 0.07336 0.08283 0.08647 0.09251 0.10516 0.10563 0.11700 0.12439 0.13710 0.14278 0.14721 0.14862 0.15470 0.15972 0.16476 0.17177 0.17661 0.18389 0.18769 0.19762 0.20752 0.21597 0.21829 0.22720 0.22938 0.24113 0.25028 0.26076 0.27208 0.27510 0.27849 0.28353 0.29041 0.29882 0.30715 0.32153 0.32264 0.32892 0.33532 0.33972 0.34363 0.35317 0.35819 0.36766 0.37448 0.38000 0.38153 0.38648 0.39210 0.40150 0.40954 0.41457 0.42313 0.42568 0.43494 0.43878 0.45363 0.45954 0.46789 0.47944 0.49038 0.49912 0.50517 0.52146 0.53110 0.53363 0.55829 0.56358 0.58392 0.58676 0.60847 0.61909 0.62655 0.63947 0.64150 0.65259 0.66259 0.67851 0.69495 0.70290 0.70963 0.74466 0.78068 0.81933 0.84975 0.86144 0.88283 0.89569 0.92044 0.93549 0.94018 0.95162 0.95543 0.98280 1.00619 1.01713 1.02448 1.03865 1.05543 1.09054 1.10311 1.11063 1.14119 1.15017 1.15911 1.16045 1.18853 1.23991 1.25793 1.29324 1.31506 1.34645 1.37083 1.39735 1.45629 1.49496 1.71111 22.28345 22.40616 22.50651 22.51387 22.53079 22.55791 22.59826 22.62251 22.65390 22.66770 22.67208 22.69125 22.71659 22.75696 22.77322 31.51195 41.51208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.438836 -0.003318 0.355743 -0.546289 0.336862 -0.433097 0.438796 -0.696881 -0.346266 -0.332767 -0.519025 -0.415742 0.292445 -0.208416 -0.407314 -0.349456 -0.351092 0.250330 0.202733 0.227372 0.237872 0.218648 0.226713 0.232668 0.234501 0.258553 0.252599 0.226577 0.223447 0.238204 0.238786 0.355650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.083186 -0.003318 0.355743 -0.093226 0.336862 -0.205726 0.438796 -0.013648 -0.113598 -0.098266 -0.260471 -0.163144 0.292445 0.018161 -0.183867 -0.111251 -0.112306 0.00000 -1.66553050e+00 9.53852021e-01 -2.18836739e-02 2.97909679e+02 8.10749458e-01 1.65831306e+02 -3.96848031e+00 -2.05541343e+01 9.63459306e+01 -10.7338 -4.1646 -0.0008 -0.0007 -0.0006 2.0574 28.9157 46.8648 60.9093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4579 46.8517 60.8780 76.4457 111.6967 121.4134 186.8736 204.7166 230.2042 235.0985 245.9405 274.5351 329.3529 361.9414 372.4517 402.2442 444.3916 459.2621 492.1804 515.0424 540.9390 581.3810 619.4504 652.1351 661.8267 693.5652 732.9316 747.3244 758.6724 781.6529 797.4026 826.0452 865.8798 878.3370 881.2312 899.9698 916.8690 951.0763 960.7315 962.9218 965.9181 973.5677 982.6664 1029.4331 1061.2950 1067.2488 1088.3592 1091.4778 1106.2505 1142.7809 1173.9201 1187.8902 1226.0834 1243.2609 1259.2398 1279.9228 1293.2057 1308.5158 1326.4067 1330.7546 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