Gaussian 09 GINC-KIMIK2034 CBGUSER 000245604 EM64L-G09RevD.01 1-Feb-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 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,5,6,4,15,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3CC3C3C3CCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s8s9;s5;s6;s7;s7;s1s2s3;s7;s3;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30696.inp" -scrdir="/scratch/" chk=000245604.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 000245604 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 15 15 4 15 17 5 6 8 11 9 12 13 14 16 10 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4836 1.3837 1.2133 1.4449 1.399 1.0241 1.4152 1.414 1.4004 1.4946 1.4043 1.4897 1.5181 1.5191 1.1128 1.397 1.088 1.3942 1.0887 1.0895 1.0991 1.1 1.0992 1.109 1.0996 1.0955 1.0953 1.1015 1.0965 1.0956 1.098 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 7 4 4 15 3 3 5 4 4 8 4 4 9 1 1 1 13 13 14 5 5 10 6 6 10 8 8 9 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 17 17 5 6 6 8 11 11 9 12 12 13 14 16 14 16 16 10 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 116.9563 121.3479 115.8805 117.143 119.2502 119.8301 120.8673 118.9838 121.2055 119.8104 118.5674 121.5199 119.9119 108.0671 102.1153 107.0132 114.3258 111.8631 112.6227 120.4196 119.8475 119.7313 120.7552 119.461 119.7838 120.4003 119.7508 119.8488 111.5165 111.8314 112.2148 107.9074 106.6483 106.4059 110.1957 111.7583 113.1728 106.3904 107.3495 107.646 111.6495 110.6872 111.841 107.5062 107.7739 107.1628 111.2572 111.2026 111.5191 108.1407 107.8492 106.6698 123.4424 107.1371 129.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 15 15 17 17 4 4 17 17 3 3 6 6 3 3 5 5 4 4 11 11 4 4 4 8 8 8 4 4 12 12 4 4 4 9 9 9 1 1 1 14 14 14 16 16 16 1 1 1 13 13 13 16 16 16 5 5 18 18 6 6 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 15 15 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 13 14 16 2 3 5 6 5 6 1 2 1 2 8 11 8 11 9 12 9 12 10 18 10 18 21 22 23 21 22 23 10 19 10 19 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 20 9 20 8 20 8 20 77.921 -161.2028 -42.7059 -3.0512 173.2605 -113.6466 68.9626 39.1357 -138.2551 161.344 -22.6335 8.8879 -175.0896 -176.4892 3.2844 0.8737 -179.3527 177.0505 -3.2662 -0.2972 179.386 -0.8608 179.5949 179.3624 -0.182 -71.4697 49.4599 168.9493 108.3021 -130.7683 -11.2789 -0.3012 179.6885 -179.9898 -0.0001 -68.0041 50.0656 171.7927 111.6749 -130.2553 -8.5282 173.5833 -66.6923 52.7249 60.6448 -179.6308 -60.2136 -68.8675 50.857 170.2742 -179.9605 59.4255 -59.5015 -63.5282 175.8578 56.9308 65.6047 -55.0092 -173.9362 0.2782 -179.5974 179.8231 -0.0525 0.3157 -179.8088 -179.674 0.2015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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= 7750 NPrTT= 39147 LenC2= 7110 LenP2D= 23413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.55D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00494 0.00526 0.00656 0.00841 0.00874 0.01293 0.01506 0.01573 0.01675 0.01867 0.01943 0.02023 0.02094 0.02107 0.02124 0.02148 0.03202 0.04231 0.05144 0.05627 0.05673 0.05765 0.05779 0.07102 0.07149 0.07234 0.07308 0.07363 0.07900 0.14556 0.15790 0.15977 0.15983 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16068 0.16080 0.16501 0.17974 0.19268 0.22062 0.22428 0.23526 0.24608 0.24807 0.24951 0.25013 0.25388 0.27181 0.30510 0.31288 0.32387 0.32589 0.33107 0.33411 0.33652 0.33693 0.33755 0.33780 0.33844 0.33896 0.34009 0.34115 0.34194 0.34236 0.34690 0.34851 0.35003 0.35131 0.35563 0.36517 0.39053 0.41005 0.43258 0.43648 0.44487 0.45365 0.46041 0.47959 0.51658 0.56609 0.84647 RFO step: Lambda=-2.14392098D-07. 1 2 3 0.00143717 0.00000142 0.00000000 0.00000121 0.00000037 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.84002 2.66808 2.37378 2.71571 2.61951 1.93239 2.69810 2.69422 2.67218 2.87044 2.67969 2.86233 2.90195 2.89270 2.09028 2.66821 2.07173 2.66506 2.07177 2.07039 2.09619 2.08976 2.08400 2.08803 2.09040 2.08487 2.08942 2.08454 2.08781 2.08831 2.08523 2.08723 2.02297 2.20173 2.06544 2.00333 2.04975 2.11211 2.12040 2.07126 2.10787 2.10403 2.05703 2.13063 2.09528 1.90641 1.83634 1.86674 1.98921 1.91660 1.94274 2.10716 2.07970 2.09622 2.11982 2.07094 2.09227 2.09020 2.09665 2.09631 1.95886 1.94569 1.93276 1.86896 1.86697 1.88681 1.93462 1.94202 1.93287 1.86105 1.89980 1.89129 1.92020 1.93050 1.92950 1.88654 1.89109 1.90504 1.91841 1.93481 1.93174 1.89382 1.89136 1.89265 2.17578 1.88251 2.22489 1.41619 -2.72479 -0.65714 0.05408 -3.08925 -2.19029 0.99690 0.77129 -2.32470 3.10481 -0.03859 0.13767 -3.00573 -3.11212 0.03671 -0.01636 3.13247 3.12720 0.00923 0.03307 -3.08490 -0.01007 -3.13655 3.12431 -0.00217 -1.21865 0.87796 2.97942 1.93031 -2.25627 -0.15480 -0.02425 3.13621 3.09421 -0.02851 -1.31325 0.75462 2.85938 1.85248 -2.36284 -0.25808 3.12569 -1.07448 1.03767 1.07771 -3.12247 -1.01031 -1.11547 0.96754 3.07970 3.11918 1.02554 -1.07538 -1.07599 3.11355 1.01264 1.10332 -0.99032 -3.09124 0.01876 -3.13108 -3.13809 -0.00475 -0.00110 -3.13445 3.12139 -0.01196 0.00002 -0.00005 0.00001 -0.00004 -0.00004 0.00002 -0.00009 -0.00006 -0.00007 -0.00006 -0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00008 -0.00003 -0.00010 -0.00002 -0.00003 -0.00005 -0.00003 -0.00002 0.00000 -0.00005 -0.00004 -0.00002 -0.00006 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00006 -0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00011 0.00007 0.00027 0.00004 0.00000 -0.00005 0.00000 0.00006 0.00002 0.00001 0.00001 0.00010 0.00002 0.00005 0.00003 0.00002 0.00003 0.00001 0.00005 0.00003 0.00004 -0.00002 0.00000 0.00006 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00005 -0.00023 -0.00012 0.00010 -0.00018 0.00009 -0.00015 0.00007 -0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00013 0.00003 -0.00003 -0.00005 -0.00005 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00011 0.00001 0.00001 0.00003 -0.00002 -0.00006 -0.00007 -0.00002 0.00005 0.00012 -0.00022 0.00012 -0.00007 0.00009 -0.00001 0.00009 -0.00006 -0.00003 -0.00006 0.00005 0.00003 0.00008 0.00007 -0.00007 -0.00002 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0.00012 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00011 -0.00003 0.00004 0.00010 0.00002 -0.00001 -0.00006 -0.00008 -0.00002 0.00005 0.00005 0.00007 -0.00011 -0.00003 0.00015 0.00009 -0.00013 0.00003 -0.00021 0.00000 0.00000 0.00010 0.00002 0.00009 -0.00007 -0.00001 0.00008 0.00095 0.00075 0.00070 -0.00059 -0.00049 0.00004 -0.00005 -0.00090 -0.00099 -0.00064 -0.00054 0.00024 0.00034 -0.00039 -0.00038 -0.00030 -0.00029 0.00046 0.00060 0.00036 0.00050 -0.00002 0.00003 -0.00003 0.00002 0.00102 0.00106 0.00105 0.00103 0.00107 0.00106 -0.00012 -0.00014 -0.00024 -0.00027 -0.00309 -0.00312 -0.00310 -0.00296 -0.00299 -0.00296 -0.00013 -0.00011 0.00000 0.00017 0.00019 0.00030 0.00010 0.00012 0.00023 0.00010 0.00011 0.00000 0.00003 0.00004 -0.00007 0.00014 0.00015 0.00004 0.00027 0.00013 0.00022 0.00008 -0.00019 -0.00006 -0.00017 -0.00003 0.00011 -0.00002 0.00000 -0.00010 0.00013 0.00003 -0.00009 -0.00012 -0.00011 -0.00006 -0.00002 -0.00001 0.00007 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-0.00005 -0.00018 -0.00011 0.00015 -0.00014 -0.00008 0.00019 0.00024 0.00025 0.00010 0.00033 0.00033 0.00018 0.00032 0.00032 0.00017 0.00024 0.00010 0.00012 -0.00001 -0.00017 -0.00003 -0.00022 -0.00008 2.84013 2.66806 2.37378 2.71562 2.61964 1.93242 2.69801 2.69410 2.67207 2.87039 2.67966 2.86232 2.90201 2.89268 2.09030 2.66815 2.07170 2.66491 2.07174 2.07035 2.09612 2.08972 2.08397 2.08803 2.09027 2.08482 2.08941 2.08440 2.08777 2.08824 2.08516 2.08718 2.02279 2.20141 2.06573 2.00303 2.04991 2.11187 2.12048 2.07119 2.10798 2.10400 2.05697 2.13070 2.09527 1.90667 1.83611 1.86678 1.98906 1.91667 1.94275 2.10719 2.07970 2.09620 2.11982 2.07093 2.09228 2.09021 2.09660 2.09634 1.95877 1.94569 1.93270 1.86907 1.86700 1.88682 1.93455 1.94189 1.93278 1.86108 1.89990 1.89148 1.91986 1.93059 1.92958 1.88672 1.89095 1.90516 1.91814 1.93478 1.93168 1.89397 1.89141 1.89282 2.17580 1.88244 2.22495 1.41703 -2.72413 -0.65655 0.05313 -3.08993 -2.18974 0.99723 0.76950 -2.32671 3.10292 -0.04019 0.13799 -3.00513 -3.11262 0.03626 -0.01665 3.13224 3.12779 0.00991 0.03342 -3.08446 -0.01008 -3.13645 3.12424 -0.00213 -1.21754 0.87915 2.98059 1.93148 -2.25501 -0.15357 -0.02437 3.13615 3.09401 -0.02866 -1.31696 0.75081 2.85566 1.84886 -2.36656 -0.26172 3.12531 -1.07479 1.03762 1.07752 -3.12258 -1.01016 -1.11561 0.96747 3.07989 3.11942 1.02578 -1.07528 -1.07566 3.11389 1.01282 1.10364 -0.99000 -3.09106 0.01899 -3.13098 -3.13797 -0.00476 -0.00126 -3.13447 3.12117 -0.01204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.006639 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.157225e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 15 15 4 15 17 5 6 8 11 9 12 13 14 16 10 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5029 1.4119 1.2562 1.4371 1.3862 1.0226 1.4278 1.4257 1.4141 1.519 1.418 1.5147 1.5356 1.5307 1.1061 1.412 1.0963 1.4103 1.0963 1.0956 1.1093 1.1059 1.1028 1.1049 1.1062 1.1033 1.1057 1.1031 1.1048 1.1051 1.1035 1.1045 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 A54 A55 7 4 4 15 3 3 5 4 4 8 4 4 9 1 1 1 13 13 14 5 5 10 6 6 10 8 8 9 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 17 17 5 6 6 8 11 11 9 12 12 13 14 16 14 16 16 10 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 115.9079 126.1499 118.3407 114.7826 117.442 121.015 121.4898 118.6746 120.7722 120.5519 117.859 122.0762 120.0509 109.229 105.2144 106.9565 113.9736 109.8131 111.3106 120.7314 119.1581 120.1048 121.4569 118.6562 119.8781 119.7597 120.129 120.1096 112.2344 111.4799 110.7391 107.0835 106.9694 108.106 110.8458 111.2698 110.7452 106.6304 108.8506 108.3629 110.0191 110.6096 110.5519 108.0909 108.3513 109.1507 109.9165 110.8563 110.6807 108.5081 108.3669 108.4408 124.6633 107.86 127.4766 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 7 7 15 15 17 17 4 4 17 17 3 3 6 6 3 3 5 5 4 4 11 11 4 4 4 8 8 8 4 4 12 12 4 4 4 9 9 9 1 1 1 14 14 14 16 16 16 1 1 1 13 13 13 16 16 16 5 5 18 18 6 6 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 7 7 7 15 15 4 4 4 4 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 13 14 16 2 3 5 6 5 6 1 2 1 2 8 11 8 11 9 12 9 12 10 18 10 18 21 22 23 21 22 23 10 19 10 19 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 20 9 20 8 20 8 81.1417 -156.119 -37.6513 3.0987 -177.0012 -125.4945 57.1183 44.1915 -133.1957 177.8925 -2.2112 7.8877 -172.2159 -178.3112 2.1032 -0.9373 179.4771 179.1755 0.529 1.8949 -176.7516 -0.5768 -179.7108 179.0097 -0.1243 -69.8234 50.3032 170.7083 110.5988 -129.2746 -8.8695 -1.3897 179.6918 177.2853 -1.6333 -75.2435 43.2368 163.8305 106.139 -135.3807 -14.787 179.0889 -61.5632 59.4544 61.748 -178.9042 -57.8866 -63.9117 55.4362 176.4538 178.7156 58.7589 -61.6146 -61.6497 178.3935 58.02 63.2154 -56.7413 -177.1149 1.0747 -179.3977 -179.7995 -0.2719 -0.0628 -179.5905 178.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,5,6,4,15,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3CC3C3C3CCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s8s9;s5;s6;s7;s7;s1s2s3;s7;s3;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288433 0.000000 2.238902 2.362091 0.000000 3.592829 2.964289 1.444901 0.000000 4.428909 4.052355 2.467574 1.415221 0.000000 4.466660 3.241824 2.473778 1.413966 2.460784 0.000000 1.483567 2.743092 3.625001 4.892989 5.767566 5.593705 0.000000 5.771249 5.070428 3.743226 2.425828 1.400397 2.819321 7.064611 0.000000 5.799421 4.454987 3.747497 2.422888 2.811640 1.404301 6.924222 2.422173 0.000000 6.344411 5.233313 4.237603 2.793773 2.427746 2.432786 7.561131 1.397027 1.394245 0.000000 4.328865 4.596156 2.896578 2.535461 1.494620 3.835046 5.662044 2.505205 4.306157 3.792692 0.000000 4.416231 2.997997 2.912437 2.533941 3.833149 1.489686 5.299527 4.308888 2.505518 3.791771 5.069037 0.000000 2.429482 3.117632 4.308409 5.356857 5.995358 6.132641 1.518058 7.221387 7.330346 7.807072 5.747755 6.046491 0.000000 2.335493 4.157062 4.508524 5.908322 6.719742 6.700747 1.519068 8.084504 8.069498 8.674406 6.418162 6.386525 2.551841 0.000000 1.383675 1.213272 1.399040 2.479582 3.512777 3.186186 2.444713 4.738884 4.503881 5.136837 3.828273 3.193038 3.086046 3.619162 0.000000 2.098889 2.499635 3.854490 5.022720 6.087675 5.448193 1.112785 7.299934 6.782645 7.595942 6.238240 4.879772 2.191101 2.201435 2.580820 0.000000 2.317056 3.218509 1.024140 2.104385 2.698680 3.282635 3.799709 4.046775 4.453596 4.754947 2.674856 3.792928 4.537232 4.375651 2.076899 4.238205 0.000000 6.543291 5.989947 4.622519 3.415289 2.159054 3.907289 7.839812 1.088016 3.404707 2.154782 2.708045 5.396787 7.882395 8.812171 5.614806 8.170150 4.781791 0.000000 6.586141 5.045677 4.628108 3.411457 3.900312 2.159002 7.612712 3.406169 1.088722 2.153428 5.394762 2.704506 8.057070 8.786353 5.259118 7.334752 5.385125 4.298811 0.000000 7.426081 6.234906 5.326994 3.883284 3.412157 3.417190 8.623356 2.156227 2.154774 1.089511 4.660381 4.659428 8.818370 9.757458 6.205777 8.636763 5.824955 2.477257 2.477311 0.000000 4.374686 5.062935 3.013024 2.940406 2.155656 4.254043 5.782110 3.167111 4.825555 4.393271 1.099080 5.377981 6.068462 6.304241 4.103168 6.410332 2.442914 3.352926 5.896574 5.261834 0.000000 3.667420 4.081446 2.771202 2.802583 2.160250 4.156918 4.868981 3.301337 4.825957 4.488790 1.100001 5.216295 4.781744 5.658201 3.330476 5.536453 2.592592 3.572598 5.894692 5.401562 1.778049 0.000000 5.334211 5.520094 3.976725 3.450581 2.164363 4.619391 6.603795 2.622983 4.822034 4.014287 1.099217 5.958339 6.525350 7.358721 4.844348 7.217973 3.766128 2.368058 5.887638 4.689150 1.763094 1.761050 0.000000 4.033089 2.222976 3.016622 2.901310 4.214344 2.142341 4.669584 4.807818 3.181212 4.393499 5.324375 1.108972 5.303639 5.893029 2.792541 4.139088 3.995420 5.875624 3.384141 5.270555 5.744260 5.249010 6.222117 0.000000 4.102854 3.212077 2.755328 2.804761 4.163404 2.154695 5.020544 4.832848 3.298278 4.488036 5.228518 1.099598 6.005528 5.898951 3.119040 4.608498 3.457083 5.902923 3.563667 5.399871 5.322131 5.373080 6.209842 1.768369 0.000000 5.479222 3.942964 3.989568 3.456263 4.627057 2.168802 6.281489 4.837073 2.634616 4.025204 5.968823 1.095516 7.024599 7.364730 4.265355 5.757384 4.838146 5.902329 2.373506 4.700157 6.290073 6.200073 6.786877 1.776101 1.771892 0.000000 3.399200 3.983331 5.364660 6.416468 7.077454 7.118937 2.175104 8.281701 8.312760 8.831055 6.822618 6.919005 1.095312 2.839465 4.096058 2.608505 5.594208 8.937782 8.986817 9.827545 7.140282 5.834037 7.568305 6.097197 6.869281 7.846123 0.000000 2.739537 2.562498 4.139119 4.947342 5.579043 5.599108 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0.000000 3.832077 3.153578 2.762038 2.802309 4.171988 2.175669 4.790054 4.867115 3.356579 4.550831 5.227400 1.106192 5.917523 5.555853 2.969222 4.432983 3.396019 5.941380 3.632224 5.475824 5.296890 5.372587 6.208006 1.773180 0.000000 5.385053 4.042234 4.031375 3.465187 4.641189 2.166859 6.235957 4.848424 2.638824 4.038268 5.997766 1.103263 7.199563 7.162400 4.269575 5.715668 4.815461 5.921745 2.373449 4.716819 6.281804 6.258371 6.810194 1.796057 1.791592 0.000000 3.441616 4.075859 5.356257 6.523443 7.273505 7.220372 2.177895 8.531243 8.478837 9.069177 7.019742 6.967306 1.105673 2.844625 4.141083 2.539930 5.527484 9.222984 9.144771 10.095665 7.210308 6.070467 7.856185 6.270361 6.729496 7.959922 0.000000 2.745063 2.765849 4.057170 5.034971 5.686335 5.780915 2.183472 6.876343 6.942837 7.428734 5.511771 5.774089 1.103091 3.520192 2.922255 2.492909 4.392274 7.547030 7.663359 8.428107 5.882806 4.555885 6.310235 5.104929 5.728393 6.803772 1.787957 0.000000 2.727757 3.997599 4.474545 5.698236 6.211057 6.683940 2.184042 7.543402 7.923632 8.305600 5.672135 6.740953 1.104820 2.822684 3.593785 3.095948 4.393767 8.120391 8.747310 9.350925 5.749256 4.703871 6.466828 6.273098 6.447456 7.819487 1.792301 1.799179 0.000000 3.390085 4.872980 5.631594 7.000748 7.970762 7.589086 2.171844 9.310731 8.990525 9.766189 7.801071 7.020005 2.840871 1.105087 4.561983 2.551239 5.571718 10.109725 9.584929 10.847002 7.653036 7.080556 8.794974 6.534802 6.400916 7.924577 2.667650 3.844414 3.193585 0.000000 2.643557 4.397970 4.628125 5.992358 7.048335 6.509829 2.182554 8.365377 7.927049 8.754107 7.017806 5.883605 3.523473 1.103456 3.814789 2.523514 4.483410 9.214906 8.499835 9.835407 6.731499 6.512082 8.079933 5.627312 5.083838 6.742741 3.852363 4.350361 3.826270 1.792487 0.000000 2.665765 4.796810 4.796678 6.231352 7.003345 7.074743 2.181134 8.402198 8.460626 9.050210 6.601715 6.794613 2.824306 1.104515 4.065717 3.106800 4.449627 9.100573 9.199283 10.145282 6.288373 5.934182 7.564279 6.533456 6.109439 7.783930 3.198962 3.827782 2.625834 1.791756 1.791265 0.000000 1.2246063 0.3069521 0.2682919 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= 180 181 181 181 181 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 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= 7750 NPrTT= 39147 LenC2= 7078 LenP2D= 23225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.01D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.438004411002 -671.448147628273 -0.010143217271 -671.693118173033 -0.244970544760 -671.659673073604 0.033445099430 -671.802319877655 -0.142646804051 -671.822889062907 -0.020569185252 -671.823628103881 -0.000739040974 -671.823754289831 -0.000126185951 -671.823759620276 -0.000005330445 -671.823743006253 0.000016614023 -671.823742472462 0.000000533791 -671.823743398544 -0.000000926082 -671.823743439561 -0.000000041017 -671.823743463939 -0.000000024378 -671.823743466277 -0.000000002338 -671.823743466413 -0.000000000137 -671.823743466407 0.000000000006 -671.823743466 17 6.691026710593e+02 -3.565508766700e+03 1.224916995661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91514939e-01 4.86797499e-01 6.59523334e-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 8 7 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 1 1 0.003180425 0.005520443 0.014647086 -0.009833649 -0.020750716 -0.058311326 -0.010162540 0.007964028 -0.011426850 0.002367555 -0.005681444 0.003770117 0.001462177 0.000916743 0.001182168 -0.000257287 -0.001946306 -0.000992730 -0.000745663 -0.001099892 0.005055837 -0.003879853 0.002970814 -0.000356339 -0.001402021 -0.003744180 -0.003160828 -0.012607162 0.002246489 -0.002930077 0.005773265 0.009429016 0.001653011 0.011486123 -0.010588324 -0.005267389 -0.002067819 0.002230419 -0.012432970 0.007197915 -0.003378892 0.003502288 -0.000771819 0.014715093 0.058022454 0.003094353 0.004161641 -0.000062574 0.005443094 -0.001737979 -0.002674494 -0.001538517 0.005209203 0.000619716 -0.001497917 -0.004335649 -0.001421527 -0.004396221 0.000339021 -0.001058390 0.003004901 0.000704720 0.006166780 0.004692298 -0.000442463 -0.000286544 -0.003523601 0.000678100 -0.000231240 -0.001363204 -0.000758632 0.002282963 0.002890463 -0.000490533 0.003749878 -0.006026031 -0.001748834 -0.000348721 0.006399392 -0.001867695 -0.001996752 -0.000689917 -0.001567453 -0.000864784 0.000809794 0.003594671 0.005642456 0.005563723 -0.001485827 -0.002908164 -0.001385150 -0.004004281 0.001298881 -0.001217109 0.004948698 -0.000861937 0.058311326 0.009942124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.833863887642 -671.833902633136 -0.000038745493 -671.833901890670 0.000000742466 -671.833902820179 -0.000000929509 -671.833902867847 -0.000000047668 -671.833902872253 -0.000000004407 -671.833902873404 -0.000000001151 -671.833902873458 -0.000000000053 -671.833902873461 -0.000000000003 -671.833902873 9 6.684387809598e+02 -3.539534813783e+03 1.212338319481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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 -18.791026 -18.742487 -14.034265 -10.041702 -9.959366 -9.943761 -9.916560 -9.913795 -9.900912 -9.899868 -9.898192 -9.897773 -9.890604 -9.886578 -9.878340 -0.999170 -0.919517 -0.861239 -0.772594 -0.717075 -0.709231 -0.680182 -0.632231 -0.625460 -0.610388 -0.578276 -0.532190 -0.528670 -0.505717 -0.487246 -0.464552 -0.428011 -0.415872 -0.406333 -0.398124 -0.389462 -0.375982 -0.373200 -0.364756 -0.357155 -0.356603 -0.355365 -0.348646 -0.344016 -0.326483 -0.321574 -0.314317 -0.302540 -0.301446 -0.299511 -0.288442 -0.250026 -0.243024 -0.224120 -0.210466 -0.199225 -0.038072 -0.028742 0.000204 0.050730 0.070003 0.087195 0.097064 0.100631 0.110619 0.113843 0.116448 0.120665 0.139421 0.142303 0.146651 0.149123 0.155415 0.161001 0.162623 0.172776 0.176293 0.179026 0.183318 0.188524 0.190967 0.193743 0.210913 0.212405 0.235971 0.237733 0.245671 0.247968 0.258507 0.266755 0.275214 0.276300 0.284857 0.292146 0.302458 0.312078 0.318811 0.323944 0.330040 0.339140 0.353073 0.360028 0.368271 0.373815 0.380859 0.389328 0.396263 0.400175 0.404659 0.414645 0.418104 0.426426 0.434173 0.448880 0.452083 0.468532 0.478196 0.491538 0.506351 0.532560 0.538091 0.567416 0.587486 0.602006 0.632336 0.636418 0.653950 0.673044 0.692666 0.709432 0.756829 0.778628 0.798984 0.819743 0.823890 0.853388 0.863237 0.879124 0.891577 0.917023 0.939542 0.951612 0.964701 0.968110 0.980998 1.014319 1.032239 1.045472 1.070617 1.075291 1.092649 1.094817 1.107112 1.120299 1.130181 1.151554 1.163247 1.191110 1.207211 1.234787 1.259979 1.272194 1.284992 1.303325 1.336148 1.443032 1.488282 1.696599 1.733601 22.306596 22.404153 22.486323 22.558219 22.597297 22.625393 22.625994 22.631722 22.649642 22.687177 22.696954 22.798351 31.509787 41.528732 41.553272 29.116253 29.117343 22.045007 15.958888 15.961020 15.955717 15.955324 15.955485 15.955676 15.955052 15.956014 15.954965 15.956216 15.956290 15.955436 2.403406 2.761843 2.003871 1.552468 1.536894 1.492804 1.625586 1.509279 1.364458 1.514722 1.670973 1.459877 1.599424 1.572805 1.428920 1.410817 1.279684 1.302710 1.315684 1.337657 1.716620 1.196877 1.329535 1.298825 1.216231 1.131018 1.175631 1.395644 1.065695 1.237936 1.516555 1.236330 1.280076 1.295032 1.401125 1.704853 1.622206 2.309652 2.432726 1.195153 1.563102 1.595011 1.435088 2.288808 1.838086 1.811811 1.332770 1.527529 1.296263 1.152097 1.086174 1.169760 1.111228 1.135877 1.495431 1.442458 1.000168 1.211919 1.061515 0.984070 1.153078 1.200140 1.048991 1.237406 1.171335 1.157310 1.268418 1.631899 1.531900 1.202978 1.506084 1.362351 1.207179 1.504513 1.578019 1.389761 1.602580 1.678900 1.669993 1.620185 1.674270 1.466464 1.801574 1.036575 1.710207 1.851152 1.685965 1.459585 2.372120 2.400804 1.961297 1.693032 1.646883 1.697691 1.874856 2.340492 2.212700 1.904605 2.357817 2.213791 1.800526 1.862594 1.924008 2.984948 1.719370 2.149820 2.185456 2.225251 2.113041 3.051319 2.269852 2.664869 2.033541 2.349155 2.721355 2.510530 2.334388 2.632594 2.576587 2.842403 2.910573 2.627553 2.869310 2.819571 3.019184 2.970076 2.947768 3.149119 3.045709 2.903799 2.905519 2.886306 2.646326 2.659171 2.597740 2.589063 2.674920 2.623883 2.652205 2.623898 2.592810 3.002805 2.631416 2.890353 2.786914 2.701819 2.826015 2.801732 2.933664 2.716611 2.954153 3.739748 5.130907 5.268438 57.409966 57.395900 57.414481 57.410262 57.410792 57.396281 57.376077 57.396821 57.395239 57.394897 57.390454 57.383354 80.072844 105.847144 105.844239 6.684387809598D+02 PT1706.100S Thu Feb 1 06:31:17 2018 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 O N 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 H H -0.303795 -0.237013 -0.475238 0.098342 0.374490 0.385693 0.054866 -0.438741 -0.441605 -0.226497 -0.853896 -0.855054 -0.709884 -0.705100 0.255089 0.228524 0.322119 0.237629 0.239697 0.227349 0.229893 0.243994 0.239215 0.289008 0.227890 0.220849 0.216705 0.265250 0.221282 0.210187 0.233539 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0.10891 0.24207 0.44723 -0.37544 -0.28064 -0.28629 -0.42185 -0.84187 0.62219 0.70475 -0.17760 0.03600 -0.00152 1.32708 -0.16697 1.23210 -0.32733 -0.66784 0.30223 0.64917 1.05341 0.01974 -0.19344 -0.13291 -0.23217 0.07097 0.10037 0.12890 -0.09955 0.08355 0.00339 0.01847 0.03394 -0.02709 0.07732 -0.01612 -0.01578 -0.07856 -0.00136 0.01312 -0.03985 -0.04383 -0.12998 -0.01356 0.00456 0.00835 0.00213 -0.00231 -0.00519 -0.00455 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85933 0.94656 0.90454 0.96484 1.27425 1.17819 0.17875 0.47739 0.40530 1.13251 0.85919 0.97214 0.85580 1.28949 1.06811 1.02941 0.43370 0.38233 0.24646 1.15908 0.83120 0.81553 0.74829 0.95721 1.16071 1.01658 0.12095 0.43707 0.23237 1.17435 0.81390 0.75303 0.40432 0.79141 0.93582 0.84740 -0.00054 -0.03332 0.18260 1.17440 0.81394 0.75599 0.38448 0.91489 0.87876 0.78641 -0.11584 -0.13320 0.19919 1.17442 0.81391 0.75974 0.38395 0.90698 0.88917 0.77543 -0.09296 -0.13958 0.16296 1.17451 0.81409 0.75087 0.52972 0.71659 0.93451 0.86922 -0.00224 0.10948 0.04818 1.17439 0.81407 0.75157 0.54961 0.90531 0.92138 0.78859 0.08963 0.18614 0.23885 1.17439 0.81406 0.75243 0.54798 0.90460 0.92280 0.78566 0.07831 0.18480 0.24718 1.17441 0.81415 0.75532 0.51768 0.92912 0.90350 0.77422 0.14959 -0.00831 0.22335 1.17419 0.81431 0.72141 0.73319 0.93002 0.88637 0.91438 0.25676 0.18435 0.21847 1.17417 0.81429 0.72121 0.73966 0.92869 0.87220 0.93787 0.22128 0.17464 0.24440 1.17424 0.81434 0.72738 0.68062 0.92638 0.88057 0.90982 0.22253 0.15161 0.19613 1.17423 0.81432 0.72663 0.68940 0.89379 0.92956 0.89312 0.16854 0.23042 0.16658 1.17452 0.81426 0.79956 0.15168 0.82291 0.79544 0.84564 0.09556 0.14630 0.09823 0.51330 0.25506 0.49014 0.18433 0.51663 0.25136 0.51639 0.25152 0.51614 0.25872 0.50862 0.26673 0.50701 0.24860 0.51125 0.25347 0.50208 0.21290 0.50803 0.26945 0.51234 0.27048 0.50808 0.28034 0.50843 0.23615 0.50850 0.27671 0.50815 0.28373 0.50933 0.25874 0.50875 0.27098 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 O N 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 H H -0.321539 -0.269159 -0.478984 0.131023 0.340981 0.365986 0.055066 -0.419554 -0.412207 -0.233033 -0.833444 -0.828416 -0.683616 -0.686581 0.255909 0.231633 0.325536 0.232012 0.232092 0.225145 0.224640 0.244384 0.235286 0.285018 0.222523 0.217183 0.211576 0.255426 0.214794 0.208123 0.231925 0.220271 0.00000 3.43466400e-01 4.27377985e-01 7.53698948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8730 1.0863 1.9157 2.3690 -76.6011 -83.9681 -94.4314 -0.6899 1.0697 1.6294 8.3991 1.0321 -9.4312 -0.6899 1.0697 1.6294 8.7147 -13.0343 -3.4099 -18.2678 -6.8881 -21.8885 -0.1027 -0.9757 -1.4621 -7.7207 -3927.7050 -962.6097 -379.5400 26.5293 19.7610 54.4783 -69.0117 5.9288 -79.9145 -842.2851 -822.0579 -230.2415 -9.1878 6.8786 28.9300 0 -671.8339029 7.859E-9 3.41E-5 6.2444959,0.7673389,-7.0118348,-0.5129468,0.795289,1.211438 C01 [X(C12H17N1O2)] 0.3434664 0.427378 0.7536989 @ -0.000038515 0.000072446 0.000002975 0.000038808 0.000017462 -0.000015400 -0.000036342 -0.000055227 0.000007581 -0.000069329 0.000069433 -0.000011966 0.000023283 -0.000032646 0.000005136 0.000019127 0.000024154 -0.000001824 0.000044220 -0.000076024 -0.000056556 0.000019106 -0.000045167 -0.000014819 -0.000005104 0.000062871 -0.000005083 0.000081427 -0.000020053 0.000008018 0.000000943 0.000022369 0.000015286 0.000020833 -0.000082418 0.000039856 -0.000040117 0.000079538 -0.000040423 -0.000005311 0.000007239 0.000083109 -0.000047492 -0.000050293 0.000057462 -0.000006032 -0.000003204 -0.000007662 0.000039329 0.000002038 0.000009858 0.000010596 -0.000023876 -0.000006129 0.000007610 0.000019444 0.000002368 0.000027297 0.000000800 0.000002113 -0.000019677 -0.000023102 -0.000044272 -0.000035868 -0.000014343 0.000001709 0.000003877 -0.000026696 0.000004146 -0.000023795 0.000016263 -0.000016060 -0.000027960 0.000041427 -0.000035719 0.000012958 0.000036727 0.000014788 0.000002025 -0.000005141 0.000041512 0.000030586 -0.000015909 0.000049156 0.000014471 -0.000022527 -0.000024934 -0.000043923 0.000019384 -0.000011070 0.000001331 0.000027870 -0.000028077 0.000001638 -0.000022839 -0.000025077 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,5,6,4,15,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3CC3C3C3CCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s8s9;s5;s6;s7;s7;s1s2s3;s7;s3;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000245604 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,5,6,4,15,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3CC3C3C3CCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s8s9;s5;s6;s7;s7;s1s2s3;s7;s3;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31310.inp" -scrdir="/scratch/" chk=000245604-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 000245604 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 2 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 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| 0.000262 0.000057 0.031993 0.011504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.247718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.9238617333 184 428 184 56 56 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,5,6,4,15,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3CC3C3C3CCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s8s9;s5;s6;s7;s7;s1s2s3;s7;s3;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364056 0.000000 2.261730 2.370300 0.000000 3.658117 3.002959 1.437093 0.000000 4.587447 4.130069 2.448461 1.427773 0.000000 4.460875 3.268258 2.491857 1.425720 2.489537 0.000000 1.502874 2.801882 3.653611 4.961708 5.922827 5.603836 0.000000 5.933464 5.156546 3.740853 2.444507 1.414055 2.851185 7.231636 0.000000 5.835266 4.498547 3.765477 2.435768 2.834678 1.418029 6.973361 2.441171 0.000000 6.460915 5.309875 4.257254 2.820977 2.456366 2.467179 7.687252 1.411956 1.410289 0.000000 4.547475 4.682913 2.867751 2.562224 1.518974 3.880083 5.865651 2.547642 4.353630 3.848846 0.000000 4.323549 3.035290 2.971042 2.573040 3.886596 1.514678 5.233029 4.364845 2.540909 3.847054 5.133793 0.000000 2.477299 3.291597 4.308056 5.494510 6.206406 6.285552 1.535644 7.491689 7.548588 8.083274 5.931884 6.159818 0.000000 2.410246 4.209447 4.635478 6.035206 6.984164 6.691910 1.530750 8.339329 8.099840 8.832074 6.809160 6.217900 2.571310 0.000000 1.411888 1.256151 1.386186 2.517340 3.604139 3.193351 2.471087 4.838036 4.539939 5.219694 3.937264 3.174109 3.168835 3.685534 0.000000 2.109930 2.452055 3.887141 5.038139 6.159039 5.407351 1.106130 7.365753 6.756434 7.625041 6.354382 4.799124 2.175599 2.190302 2.563147 0.000000 2.291069 3.215824 1.022580 2.122764 2.727504 3.296809 3.788217 4.089611 4.482539 4.805927 2.699343 3.803920 4.451646 4.505990 2.038512 4.257885 0.000000 6.739361 6.086331 4.616599 3.437816 2.170733 3.947496 8.041295 1.096313 3.436020 2.179076 2.742839 5.461017 8.176391 9.131940 5.728537 8.258772 4.826815 0.000000 6.588720 5.081667 4.653905 3.428084 3.930975 2.168827 7.630211 3.434700 1.096332 2.175156 5.449940 2.724918 8.276368 8.743762 5.281549 7.279672 5.411897 4.342117 0.000000 7.552649 6.317081 5.352822 3.916568 3.447498 3.455985 8.760959 2.178748 2.177039 1.095604 4.725075 4.716986 9.124473 9.921418 6.296305 8.667435 5.883875 2.511790 2.506077 0.000000 4.491928 5.110588 2.980589 2.968990 2.193827 4.297398 5.890467 3.237172 4.886352 4.475620 1.109255 5.419804 6.109752 6.609723 4.149538 6.481241 2.446478 3.424576 5.961531 5.357945 0.000000 3.973955 4.174883 2.740888 2.827903 2.181825 4.199485 5.141599 3.333499 4.865446 4.533342 1.105852 5.290725 5.004482 6.153378 3.473126 5.691538 2.625894 3.596349 5.942610 5.452343 1.781590 0.000000 5.599505 5.632096 3.950316 3.469194 2.170216 4.656057 6.866407 2.640576 4.854268 4.047538 1.102807 6.020678 6.792177 7.824181 4.980368 7.368824 3.794248 2.375882 5.930105 4.731224 1.777834 1.788042 0.000000 4.087225 2.352794 3.160820 2.998744 4.329424 2.169394 4.731760 4.895655 3.182967 4.440267 5.473064 1.104937 5.561449 5.848171 2.897408 4.142497 4.101357 5.975468 3.337064 5.304944 5.870759 5.417626 6.370204 0.000000 3.832077 3.153577 2.762038 2.802309 4.171988 2.175669 4.790054 4.867115 3.356579 4.550831 5.227399 1.106192 5.917523 5.555852 2.969222 4.432982 3.396018 5.941380 3.632225 5.475824 5.296889 5.372587 6.208005 1.773180 0.000000 5.385053 4.042233 4.031375 3.465187 4.641189 2.166860 6.235956 4.848424 2.638824 4.038268 5.997766 1.103263 7.199563 7.162399 4.269575 5.715668 4.815460 5.921745 2.373450 4.716819 6.281804 6.258371 6.810194 1.796057 1.791592 0.000000 3.441616 4.075860 5.356258 6.523443 7.273506 7.220372 2.177895 8.531243 8.478837 9.069178 7.019742 6.967306 1.105673 2.844625 4.141084 2.539930 5.527484 9.222985 9.144771 10.095665 7.210308 6.070467 7.856185 6.270362 6.729496 7.959922 0.000000 2.745062 2.765848 4.057169 5.034971 5.686336 5.780915 2.183471 6.876342 6.942836 7.428734 5.511771 5.774088 1.103091 3.520192 2.922255 2.492908 4.392274 7.547031 7.663359 8.428107 5.882806 4.555885 6.310235 5.104929 5.728392 6.803771 1.787957 0.000000 2.727757 3.997599 4.474545 5.698236 6.211057 6.683940 2.184042 7.543402 7.923631 8.305600 5.672135 6.740953 1.104819 2.822684 3.593785 3.095947 4.393767 8.120392 8.747310 9.350925 5.749256 4.703872 6.466828 6.273099 6.447456 7.819487 1.792301 1.799179 0.000000 3.390086 4.872980 5.631595 7.000748 7.970763 7.589086 2.171845 9.310731 8.990525 9.766189 7.801072 7.020005 2.840871 1.105088 4.561984 2.551240 5.571718 10.109726 9.584930 10.847001 7.653037 7.080556 8.794974 6.534802 6.400916 7.924577 2.667650 3.844414 3.193585 0.000000 2.643558 4.397970 4.628125 5.992358 7.048335 6.509828 2.182555 8.365377 7.927049 8.754106 7.017806 5.883605 3.523473 1.103456 3.814789 2.523514 4.483409 9.214906 8.499835 9.835407 6.731499 6.512082 8.079933 5.627312 5.083837 6.742741 3.852364 4.350361 3.826270 1.792488 0.000000 2.665765 4.796810 4.796677 6.231351 7.003345 7.074742 2.181134 8.402197 8.460625 9.050209 6.601715 6.794612 2.824305 1.104515 4.065717 3.106799 4.449626 9.100573 9.199283 10.145281 6.288372 5.934181 7.564278 6.533455 6.109438 7.783930 3.198962 3.827781 2.625834 1.791756 1.791265 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,5,6,4,15,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NC3C3C3CC3C3C3CCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s8s9;s5;s6;s7;s7;s1s2s3;s7;s3;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2246064 0.3069521 0.2682919 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= 7750 NPrTT= 39147 LenC2= 7078 LenP2D= 23225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.01D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.457871638534 -671.411703516226 0.046168122308 -671.675502422509 -0.263798906283 -671.676405746888 -0.000903324379 -671.791617770779 -0.115212023891 -671.832953393547 -0.041335622769 -671.833627532647 -0.000674139100 -671.833835955724 -0.000208423077 -671.833839848243 -0.000003892519 -671.833932861097 -0.000093012855 -671.833932232742 0.000000628356 -671.833933343902 -0.000001111160 -671.833933358663 -0.000000014761 -671.833933374754 -0.000000016092 -671.833933375728 -0.000000000974 -671.833933375754 -0.000000000025 -671.833933375775 -0.000000000021 -671.833933375780 -0.000000000005 -671.833933376 18 6.684386577206e+02 -3.539534781293e+03 1.212338328463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023846. 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= 17020 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= 7.24D-15 1.01D-09 XBig12= 2.86D+02 1.05D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 6.55D+01 2.16D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 1.89D-01 4.83D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 2.87D-05 6.05D-04. 56 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 4.84D-09 1.22D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 4.43D-13 5.45D-08. 3 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 3.44D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.398 0.431 145.974 8.088 -3.505 94.661 308.211 1.675 269.291 20.990 -23.743 166.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1688.800S Thu Feb 1 06:38:28 2018 -18.79103 -18.74248 -14.03426 -10.04170 -9.95937 -9.94376 -9.91656 -9.91379 -9.90091 -9.89987 -9.89819 -9.89777 -9.89061 -9.88659 -9.87834 -0.99917 -0.91952 -0.86124 -0.77260 -0.71708 -0.70923 -0.68018 -0.63223 -0.62546 -0.61039 -0.57828 -0.53219 -0.52867 -0.50572 -0.48725 -0.46455 -0.42801 -0.41587 -0.40634 -0.39813 -0.38946 -0.37598 -0.37320 -0.36476 -0.35716 -0.35660 -0.35536 -0.34865 -0.34402 -0.32648 -0.32157 -0.31432 -0.30254 -0.30145 -0.29951 -0.28844 -0.25002 -0.24302 -0.22411 -0.21046 -0.19922 -0.03807 -0.02874 0.00021 0.05073 0.07000 0.08719 0.09706 0.10061 0.11062 0.11386 0.11645 0.12067 0.13942 0.14231 0.14665 0.14911 0.15542 0.16100 0.16262 0.17278 0.17629 0.17901 0.18331 0.18852 0.19096 0.19374 0.21092 0.21241 0.23596 0.23776 0.24568 0.24798 0.25849 0.26673 0.27521 0.27630 0.28485 0.29215 0.30243 0.31204 0.31880 0.32395 0.33003 0.33917 0.35308 0.36006 0.36828 0.37380 0.38086 0.38931 0.39623 0.40019 0.40469 0.41458 0.41810 0.42641 0.43419 0.44888 0.45210 0.46852 0.47825 0.49155 0.50636 0.53256 0.53810 0.56739 0.58749 0.60197 0.63232 0.63644 0.65396 0.67304 0.69267 0.70943 0.75683 0.77862 0.79899 0.81972 0.82388 0.85337 0.86323 0.87910 0.89158 0.91703 0.93955 0.95161 0.96470 0.96810 0.98099 1.01431 1.03225 1.04547 1.07062 1.07529 1.09265 1.09481 1.10711 1.12030 1.13018 1.15155 1.16324 1.19109 1.20721 1.23480 1.25997 1.27218 1.28498 1.30333 1.33614 1.44304 1.48830 1.69658 1.73361 22.30660 22.40415 22.48631 22.55822 22.59730 22.62539 22.62599 22.63171 22.64964 22.68718 22.69695 22.79835 31.50979 41.52873 41.55328 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 O N 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 H H -0.321538 -0.269194 -0.479055 0.131127 0.340822 0.365899 0.055272 -0.419483 -0.412147 -0.233040 -0.833432 -0.828408 -0.683730 -0.686760 0.255978 0.231565 0.325540 0.232010 0.232082 0.225155 0.224647 0.244401 0.235284 0.285001 0.222510 0.217190 0.211593 0.255451 0.214824 0.208167 0.231950 0.220319 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 O O N C C C C C C C C C C C C -0.321538 -0.269194 -0.153515 0.131127 0.340822 0.365899 0.286837 -0.187473 -0.180064 -0.007885 -0.129100 -0.103707 -0.001861 -0.026324 0.255978 0.00000 -3.22300665e-01 6.15965647e-01 -6.20653455e-01 1.96398197e+02 4.31436568e-01 1.45974206e+02 8.08806850e+00 -3.50481056e+00 9.46613100e+01 -3.3305 -0.0004 0.0005 0.0008 4.7296 9.3691 34.1375 44.3710 64.2211 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 33.9198 44.3232 64.2080 88.6696 100.8041 136.6374 160.8280 178.4966 200.8086 203.6739 229.1284 230.9787 251.2849 295.8204 312.7643 314.7948 370.8871 395.2192 447.3759 466.0123 514.1583 515.7988 533.2771 544.5082 599.3467 673.1108 688.9428 707.1715 743.4066 777.6454 789.9649 858.9882 895.7751 898.6802 924.7304 929.6513 940.7068 974.0322 981.4879 990.6717 1040.3311 1045.7444 1053.1899 1098.5482 1105.3043 1154.1812 1159.5187 1177.2620 1185.7468 1232.1503 1260.7932 1281.4525 1320.6476 1339.4705 1369.8085 1378.1532 1394.4376 1399.4021 1400.5539 1435.8321 1454.3906 1457.6552 1459.0234 1464.9345 1470.6291 1472.8354 1479.9693 1487.9633 1488.4084 1495.7579 1604.5237 1605.0851 1666.6829 2961.9578 2979.6729 2986.4598 2991.3042 3024.6645 3040.2773 3062.0081 3081.6259 3087.1366 3088.3691 3092.0072 3096.4577 3101.8319 3120.8056 3130.9246 3156.1758 3531.8783 2.8623 3.6637 4.2412 5.1432 4.5075 3.6645 1.0671 1.3531 1.0837 2.0170 2.5665 2.2869 1.3180 4.1492 3.4549 2.8663 3.4016 3.0794 2.6323 2.9503 4.0699 3.1907 4.7627 3.3756 1.3485 5.5859 5.3860 6.9045 4.1882 1.2269 4.3271 4.1534 2.7896 1.3101 1.2512 2.5469 1.3734 1.3865 2.9204 2.1565 1.6577 1.6677 1.6041 1.6885 1.8619 2.4009 2.4820 1.1812 1.9908 3.2576 1.6914 2.4646 1.4063 1.3168 6.4936 1.2627 1.2314 1.2386 1.2628 1.9909 1.7627 1.0712 1.1192 1.0509 1.0861 1.0626 1.3944 1.0601 1.3075 1.6433 6.4333 6.0390 8.4158 1.0419 1.0364 1.0356 1.0358 1.0864 1.0925 1.0969 1.0993 1.0998 1.0982 1.0988 1.1005 1.1006 1.0856 1.0919 1.0995 1.0755 0.0019 0.0042 0.0103 0.0238 0.0270 0.0403 0.0163 0.0254 0.0257 0.0493 0.0794 0.0719 0.0490 0.2139 0.1991 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