Gaussian 09 GINC-KIMIK2032 CBGUSER 000229290 EM64L-G09RevD.01 5-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 170.10119999999995 0 1 AuxInfo=1/0/N:10,11,13,7,5,6,8,12,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:30OO1O1NCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1;s2s4s8;s7;s8;s1s3;s12;s5;s5;s6;s6;s7;s7;s8;s4;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14839.inp" -scrdir="/scratch/" chk=000229290.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 000229290 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 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 13 13 13 8 12 9 12 6 9 21 6 7 14 15 16 17 10 18 19 9 11 20 22 23 24 25 26 27 13 28 29 30 1.4669 1.3743 1.218 1.2126 1.4831 1.3897 1.0273 1.5364 1.5341 1.1081 1.1082 1.1177 1.1127 1.5268 1.1098 1.1077 1.5508 1.5132 1.1132 1.0961 1.0961 1.0957 1.0972 1.104 1.0978 1.4858 1.1026 1.1034 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 6 6 6 7 7 14 4 4 4 5 5 16 5 5 5 10 10 18 1 1 1 9 9 11 2 2 4 7 7 7 22 22 23 8 8 8 25 25 26 1 1 3 12 12 12 28 28 29 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 9 21 21 7 14 15 14 15 15 5 16 17 16 17 17 10 18 19 18 19 19 9 11 20 11 20 20 4 8 8 22 23 24 23 24 24 25 26 27 26 27 27 3 13 13 28 29 30 29 30 30 119.1796 120.7057 115.6967 120.5867 112.8559 108.742 109.7712 109.8614 109.9813 105.3494 112.1554 108.9496 107.9176 109.7385 110.873 107.0476 111.5887 110.0748 109.9741 109.584 109.6998 105.7528 107.5259 103.8215 108.4261 111.724 111.9796 112.844 122.6861 123.1052 114.0833 111.6722 111.0989 111.7033 107.348 107.3292 107.455 111.4503 111.1177 111.2756 107.3974 108.6393 106.7585 121.7782 109.0921 129.1294 110.7869 112.4965 110.8553 107.6383 107.0715 107.7648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 9 9 9 21 21 21 6 6 21 21 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 18 18 18 19 19 19 1 1 11 11 20 20 1 1 1 9 9 9 20 20 20 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 12 12 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 11 20 3 13 5 16 17 5 16 17 2 8 2 8 4 16 17 4 16 17 4 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 2 4 2 4 2 4 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 82.9097 -158.5732 -38.35 -2.4342 177.7452 -98.3509 23.341 139.2395 62.1325 -176.1756 -60.2771 -11.6694 172.2887 -171.2007 12.7574 -65.79 172.9707 54.9256 172.0452 50.8059 -67.2392 57.2739 -63.9655 177.9894 -175.9864 62.116 -54.0116 -54.4528 -176.3503 67.522 61.0667 -60.8308 -176.9585 61.2791 -178.9033 -58.9288 -176.5406 -56.723 63.2515 -60.8537 58.9639 178.9384 100.0306 -83.9463 -13.2669 162.7562 -140.963 35.0601 49.0246 -70.7195 170.458 164.6096 44.8655 -73.957 -68.1595 172.0964 53.2739 121.1924 0.6611 -120.0807 -58.611 -179.1423 60.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5932 LenP2D= 19744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.30D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00293 0.00312 0.00408 0.00479 0.00585 0.00953 0.01130 0.01406 0.02161 0.02920 0.03349 0.03533 0.03776 0.04103 0.04589 0.04759 0.04836 0.05235 0.05333 0.05501 0.05568 0.05691 0.05889 0.05943 0.07381 0.07689 0.08332 0.08569 0.09064 0.09552 0.12193 0.12378 0.12934 0.15097 0.15926 0.15982 0.15994 0.16000 0.16003 0.16025 0.16074 0.16161 0.16353 0.19250 0.20576 0.21848 0.21950 0.22232 0.22578 0.23484 0.25114 0.25760 0.26437 0.28537 0.28971 0.29384 0.29823 0.31450 0.31864 0.32311 0.32354 0.32469 0.32724 0.32804 0.32843 0.32966 0.33293 0.33383 0.33422 0.33548 0.33935 0.34031 0.34115 0.34145 0.34173 0.34383 0.34823 0.43523 0.47022 0.48270 0.61182 0.84358 0.97376 RFO step: Lambda=-8.97386266D-07. 1 2 3 0.00148223 0.00000199 0.00000000 0.00000103 0.00000021 0.00000021 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 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 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 2.86682 2.62569 2.39640 2.38180 2.78415 2.60534 1.94380 2.92446 2.92180 2.09660 2.09372 2.08556 2.09397 2.91781 2.09515 2.09723 2.93992 2.87500 2.09133 2.09091 2.08892 2.09102 2.08441 2.08111 2.08607 2.85545 2.08592 2.07691 2.08631 2.05151 2.13537 2.09120 2.04656 1.99117 1.88280 1.90015 1.90454 1.91928 1.86118 1.97859 1.86106 1.89510 1.92128 1.91522 1.88997 1.96371 1.91804 1.90485 1.90724 1.91026 1.85664 1.90783 1.84962 1.85937 1.96214 1.91540 1.96483 2.16907 2.12822 1.98561 1.93779 1.94480 1.93729 1.88196 1.87694 1.88231 1.92715 1.92461 1.91389 1.91750 1.90186 1.87803 2.15241 1.94718 2.18358 1.90917 1.94321 1.90733 1.91628 1.87112 1.91529 1.46900 -2.69570 -0.59951 -0.06523 3.07130 -1.80989 0.30705 2.34004 1.17560 -2.99065 -0.95766 -0.05518 3.11138 -3.04444 0.12211 -1.13114 3.06929 0.99089 3.03299 0.95023 -1.12816 1.01972 -1.06304 -3.14143 -3.11306 1.04067 -0.98909 -1.00607 -3.13553 1.11790 1.02967 -1.09978 -3.12954 1.03612 3.13426 -1.05067 -3.11150 -1.01336 1.08489 -1.08477 1.01337 3.11162 1.76654 -1.39936 -0.28233 2.83495 -2.48339 0.63389 0.96306 -1.15930 3.05893 3.04621 0.92385 -1.14110 -1.06291 3.09792 1.03297 2.13694 0.01589 -2.10267 -1.00983 -3.13087 1.03375 -0.00014 0.00032 0.00020 0.00016 0.00000 0.00003 -0.00001 0.00006 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00009 0.00007 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00005 -0.00004 -0.00013 0.00005 0.00002 -0.00004 -0.00011 0.00015 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00003 -0.00006 0.00003 0.00003 0.00005 -0.00005 -0.00010 0.00002 0.00001 0.00006 0.00009 0.00000 0.00003 -0.00002 0.00014 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00005 0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00009 -0.00007 0.00010 0.00007 0.00009 -0.00002 0.00004 0.00010 0.00001 -0.00002 -0.00011 -0.00005 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00009 0.00003 0.00007 -0.00013 -0.00010 0.00001 -0.00009 0.00016 -0.00002 0.00006 -0.00010 0.00021 -0.00007 -0.00002 -0.00009 0.00008 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00009 0.00012 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00013 0.00003 0.00000 0.00013 -0.00012 0.00009 0.00023 -0.00012 -0.00010 0.00010 0.00000 -0.00009 -0.00004 0.00000 0.00003 0.00074 0.00062 0.00062 -0.00123 0.00232 0.00091 0.00097 0.00114 0.00068 0.00075 0.00092 -0.00003 0.00071 0.00017 0.00091 0.00092 0.00073 0.00070 0.00078 0.00059 0.00056 0.00075 0.00056 0.00053 -0.00031 -0.00037 -0.00035 -0.00025 -0.00031 -0.00029 -0.00010 -0.00015 -0.00014 -0.00011 -0.00013 -0.00013 -0.00009 -0.00011 -0.00011 -0.00006 -0.00007 -0.00008 0.00172 0.00099 0.00177 0.00104 0.00175 0.00103 -0.00268 -0.00277 -0.00290 -0.00276 -0.00286 -0.00299 -0.00268 -0.00277 -0.00290 -0.00196 -0.00198 -0.00195 0.00167 0.00166 0.00168 -0.00029 0.00038 0.00000 0.00010 0.00002 0.00020 0.00010 0.00015 0.00010 -0.00004 0.00000 0.00003 0.00003 0.00005 -0.00010 0.00001 0.00030 0.00017 -0.00004 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00001 0.00013 -0.00003 -0.00006 -0.00006 -0.00031 -0.00006 -0.00002 0.00000 0.00032 -0.00001 0.00015 -0.00040 0.00002 -0.00010 0.00023 -0.00057 0.00017 -0.00003 0.00023 -0.00007 -0.00006 0.00007 0.00006 -0.00016 0.00001 0.00009 0.00019 0.00017 0.00007 -0.00020 -0.00021 0.00001 -0.00007 -0.00016 0.00023 0.00000 0.00008 -0.00012 0.00006 -0.00002 0.00000 0.00026 -0.00024 -0.00006 -0.00012 0.00011 0.00004 -0.00053 0.00024 0.00029 -0.00002 -0.00018 -0.00022 0.00024 0.00003 0.00017 0.00026 0.00023 0.00036 -0.00015 0.00067 -0.00123 -0.00151 -0.00180 -0.00188 -0.00217 -0.00246 -0.00009 0.00025 0.00055 0.00090 -0.00136 -0.00077 -0.00081 -0.00105 -0.00046 -0.00050 -0.00100 -0.00041 -0.00045 0.00028 0.00047 0.00029 0.00019 0.00038 0.00020 -0.00015 0.00004 -0.00014 0.00083 0.00096 0.00093 0.00076 0.00089 0.00087 0.00079 0.00092 0.00090 -0.00030 -0.00064 -0.00052 -0.00085 -0.00022 -0.00056 0.00330 0.00344 0.00357 0.00353 0.00367 0.00380 0.00310 0.00324 0.00337 0.00027 0.00011 0.00017 0.00112 0.00095 0.00101 -0.00031 0.00043 0.00010 0.00011 0.00001 0.00009 0.00004 0.00010 0.00008 -0.00002 -0.00001 0.00002 0.00000 0.00007 -0.00007 0.00000 0.00024 0.00016 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00008 -0.00001 -0.00006 -0.00005 -0.00022 -0.00003 0.00005 -0.00013 0.00022 0.00000 0.00005 -0.00024 0.00000 -0.00004 0.00014 -0.00037 0.00011 -0.00004 0.00014 0.00001 -0.00006 0.00005 0.00002 -0.00010 0.00000 0.00010 0.00015 0.00020 0.00006 -0.00029 -0.00009 0.00000 -0.00008 -0.00016 0.00022 -0.00001 0.00006 -0.00011 0.00006 -0.00001 0.00001 0.00013 -0.00022 -0.00006 0.00001 -0.00001 0.00014 -0.00030 0.00012 0.00019 0.00008 -0.00018 -0.00031 0.00020 0.00003 0.00020 0.00100 0.00085 0.00099 -0.00139 0.00299 -0.00032 -0.00054 -0.00066 -0.00120 -0.00142 -0.00154 -0.00013 0.00096 0.00072 0.00181 -0.00045 -0.00004 -0.00011 -0.00028 0.00013 0.00005 -0.00026 0.00015 0.00007 -0.00003 0.00011 -0.00006 -0.00006 0.00007 -0.00009 -0.00025 -0.00012 -0.00028 0.00072 0.00083 0.00080 0.00067 0.00078 0.00076 0.00073 0.00084 0.00082 0.00142 0.00036 0.00125 0.00019 0.00153 0.00047 0.00062 0.00067 0.00066 0.00077 0.00081 0.00081 0.00042 0.00047 0.00046 -0.00168 -0.00187 -0.00178 0.00279 0.00261 0.00269 2.86651 2.62612 2.39650 2.38191 2.78416 2.60543 1.94384 2.92456 2.92189 2.09658 2.09370 2.08559 2.09398 2.91787 2.09508 2.09723 2.94016 2.87516 2.09129 2.09087 2.08890 2.09099 2.08438 2.08109 2.08609 2.85552 2.08591 2.07685 2.08626 2.05130 2.13534 2.09126 2.04642 1.99138 1.88280 1.90021 1.90430 1.91928 1.86114 1.97873 1.86070 1.89521 1.92124 1.91535 1.88999 1.96365 1.91810 1.90488 1.90714 1.91026 1.85675 1.90798 1.84982 1.85943 1.96185 1.91531 1.96483 2.16899 2.12806 1.98583 1.93778 1.94486 1.93718 1.88202 1.87694 1.88232 1.92729 1.92439 1.91383 1.91751 1.90186 1.87817 2.15212 1.94730 2.18377 1.90925 1.94303 1.90701 1.91648 1.87115 1.91548 1.46999 -2.69485 -0.59853 -0.06662 3.07429 -1.81021 0.30651 2.33938 1.17440 -2.99207 -0.95920 -0.05531 3.11234 -3.04373 0.12392 -1.13159 3.06925 0.99078 3.03271 0.95036 -1.12811 1.01946 -1.06289 -3.14136 -3.11309 1.04078 -0.98915 -1.00614 -3.13545 1.11780 1.02942 -1.09989 -3.12982 1.03684 3.13509 -1.04987 -3.11083 -1.01258 1.08564 -1.08403 1.01421 3.11244 1.76796 -1.39900 -0.28108 2.83514 -2.48186 0.63436 0.96368 -1.15863 3.05960 3.04698 0.92467 -1.14029 -1.06248 3.09839 1.03343 2.13526 0.01403 -2.10445 -1.00704 -3.12827 1.03644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000054 0.005379 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499155e-06 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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 13 13 13 8 12 9 12 6 9 21 6 7 14 15 16 17 10 18 19 9 11 20 22 23 24 25 26 27 13 28 29 30 1.5171 1.3895 1.2681 1.2604 1.4733 1.3787 1.0286 1.5476 1.5462 1.1095 1.1079 1.1036 1.1081 1.544 1.1087 1.1098 1.5557 1.5214 1.1067 1.1065 1.1054 1.1065 1.103 1.1013 1.1039 1.511 1.1038 1.0991 1.104 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 8 6 6 9 6 6 6 7 7 14 4 4 4 5 5 16 5 5 5 10 10 18 1 1 1 9 9 11 2 2 4 7 7 7 22 22 23 8 8 8 25 25 26 1 1 3 12 12 12 28 28 29 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 9 21 21 7 14 15 14 15 15 5 16 17 16 17 17 10 18 19 18 19 19 9 11 20 11 20 20 4 8 8 22 23 24 23 24 24 25 26 27 26 27 27 3 13 13 28 29 30 29 30 30 117.5431 122.3479 119.8171 117.259 114.0854 107.8767 108.8707 109.122 109.9667 106.6375 113.3649 106.6312 108.5812 110.0811 109.7339 108.2874 112.5124 109.8959 109.1401 109.2766 109.45 106.3778 109.3105 105.9755 106.5341 112.4223 109.7441 112.5765 124.2786 121.9383 113.7672 111.027 111.429 110.9985 107.8284 107.541 107.8486 110.4176 110.2721 109.6577 109.8648 108.9688 107.6034 123.3242 111.5651 125.11 109.3873 111.3378 109.2818 109.7948 107.2074 109.7379 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001 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 12 12 12 8 8 9 9 9 21 21 21 6 6 21 21 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 18 18 18 19 19 19 1 1 11 11 20 20 1 1 1 9 9 9 20 20 20 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 8 8 8 12 12 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 9 11 20 3 13 5 16 17 5 16 17 2 8 2 8 4 16 17 4 16 17 4 16 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 2 4 2 4 2 4 25 26 27 25 26 27 25 26 27 28 29 30 28 29 84.1674 -154.4521 -34.3495 -3.7374 175.9725 -103.6988 17.5929 134.0744 67.357 -171.3513 -54.8698 -3.1616 178.2687 -174.4337 6.9966 -64.8095 175.8572 56.774 173.7774 54.4441 -64.6391 58.4256 -60.9077 -179.9909 -178.3653 59.6262 -56.6708 -57.6439 -179.6524 64.0507 58.9959 -63.0126 -179.3095 59.3656 179.5801 -60.1991 -178.2758 -58.0613 62.1595 -62.1527 58.0618 178.2826 101.2152 -80.1775 -16.1765 162.4308 -142.2878 36.3195 55.1791 -66.4229 175.264 174.535 52.933 -65.3802 -60.9002 177.4978 59.1847 122.4376 0.9105 -120.4741 -57.8587 -179.3858 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 170.10119999999995 AuxInfo=1/0/N:10,11,13,7,5,6,8,12,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:30OO1O1NCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1;s2s4s8;s7;s8;s1s3;s12;s5;s5;s6;s6;s7;s7;s8;s4;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.249401 0.000000 2.261543 4.383916 0.000000 3.121498 2.289745 2.865440 0.000000 4.702319 3.714458 4.168569 2.505764 0.000000 4.398797 2.825489 4.027675 1.483124 1.536402 0.000000 4.949344 4.846483 3.737579 3.088264 1.534135 2.558344 0.000000 1.466921 2.439621 2.739989 2.468825 4.636588 3.864758 5.096826 0.000000 2.434528 1.217988 3.225825 1.389700 3.410459 2.497166 4.214570 1.550794 0.000000 5.876884 5.997994 4.721499 4.501374 2.531497 3.909050 1.526829 6.294531 5.471925 0.000000 2.345678 2.816377 4.140756 3.763498 5.864222 5.025750 6.505156 1.513197 2.536118 7.657263 0.000000 1.374322 4.161377 1.212639 3.266076 4.487889 4.451834 4.304893 2.450803 3.157417 5.114947 3.622675 0.000000 2.330668 5.239212 2.439668 4.580603 5.291531 5.588033 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4.113503 5.211630 1.113152 2.221772 6.500266 2.199258 2.600333 3.997535 6.015408 4.942849 4.550340 4.550681 4.441183 5.542467 0.000000 3.029198 3.198551 2.066834 1.027319 2.817856 2.139244 2.853693 2.612013 2.107027 4.273265 4.078914 2.780338 4.132466 3.845068 3.130974 3.029569 2.482520 2.256792 3.097769 2.456490 0.000000 6.773838 6.467407 5.722092 5.101796 2.811845 4.219957 2.183751 7.083643 6.091748 1.096115 8.404345 6.117137 6.439262 2.563616 3.182308 4.868296 4.401552 3.092577 2.530526 7.326641 5.015352 0.000000 6.334392 6.846181 4.877297 5.156826 3.489571 4.725974 2.176567 6.835104 6.187256 1.096073 8.255334 5.377221 5.556640 3.759310 3.790199 5.624820 4.879301 2.495065 2.509922 6.909927 4.732712 1.766158 0.000000 5.567170 5.880061 4.727513 4.699651 2.793708 4.249108 2.183828 6.180516 5.433086 1.095708 7.448118 4.860464 4.911729 3.069670 2.601618 4.930600 4.775535 2.545603 3.092248 6.534003 4.545010 1.765651 1.767042 0.000000 2.508752 3.862465 4.354998 4.616199 6.686327 5.954578 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2.163192 1.103362 6.754726 5.058080 6.533302 6.910413 4.867166 6.611920 4.336896 4.785035 7.066009 6.359338 5.468464 4.161343 4.455926 5.472902 1.780526 0.000000 3.083313 6.176863 2.822776 5.370113 6.188929 6.446939 5.703489 4.384274 5.262522 6.080406 5.218584 2.142078 1.102251 7.227162 5.724022 7.166792 7.098280 4.683125 6.423660 4.443350 4.781163 7.153776 6.057966 5.655296 4.904825 5.600201 6.175922 1.773169 1.781713 0.000000 0.9404637 0.5480358 0.3875315 -9.99521 -9.96957 -9.92491 -9.91455 -9.89092 -9.88947 -9.88520 -9.87840 -1.04309 -0.97203 -0.95741 -0.83525 -0.73644 -0.71689 -0.68403 -0.65599 -0.59764 -0.57186 -0.54491 -0.51719 -0.50753 -0.47693 -0.46056 -0.43251 -0.42588 -0.42147 -0.40279 -0.38815 -0.37765 -0.37264 -0.36913 -0.35687 -0.35257 -0.34578 -0.34061 -0.33325 -0.32572 -0.31552 -0.30530 -0.30024 -0.28244 -0.28091 -0.27683 -0.24628 -0.21221 -0.20445 -0.05151 -0.02777 0.07295 0.08007 0.09363 0.09410 0.10094 0.11327 0.12151 0.12516 0.13266 0.13815 0.14301 0.14502 0.14973 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AuxInfo=1/0/N:10,11,13,7,5,6,8,12,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:30OO1O1NCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1;s2s4s8;s7;s8;s1s3;s12;s5;s5;s6;s6;s7;s7;s8;s4;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.354187 0.000000 2.333107 4.526322 0.000000 3.139028 2.340575 2.900043 0.000000 4.885221 3.816159 4.363750 2.524685 0.000000 4.469520 2.888621 4.090394 1.473309 1.547558 0.000000 5.107260 4.961116 3.930663 3.135251 1.546153 2.595858 0.000000 1.517054 2.473008 2.799745 2.459666 4.736135 3.863353 5.210575 0.000000 2.506535 1.268120 3.309868 1.378685 3.483915 2.499013 4.300081 1.555739 0.000000 6.082410 6.120848 4.983251 4.557266 2.569584 3.965625 1.544036 6.447014 5.579317 0.000000 2.426216 2.847364 4.206013 3.768088 5.988004 5.038473 6.637450 1.521386 2.557448 7.837595 0.000000 1.389456 4.290600 1.260394 3.287163 4.713972 4.537716 4.506597 2.486258 3.233605 5.388796 3.681862 0.000000 2.399419 5.453869 2.462229 4.636634 5.588394 5.735605 5.211171 3.815558 4.550950 5.718965 4.759565 1.511038 0.000000 5.946497 4.468043 5.455762 3.449122 1.109470 2.163325 2.178390 5.718951 4.354860 2.790497 6.889036 5.821235 6.659397 0.000000 4.478316 3.508729 4.398279 2.764882 1.107947 2.175226 2.188164 4.540197 3.339834 2.813780 5.681703 4.445725 5.151003 1.778305 0.000000 4.845683 2.431430 4.919731 2.078314 2.187641 1.103631 3.539224 4.081467 2.551808 4.752883 4.985885 5.191374 6.388829 2.460903 2.517395 0.000000 5.225288 3.754112 4.470472 2.106872 2.186507 1.108084 2.825438 4.497643 3.276609 4.254708 5.692404 5.157309 6.416442 2.525326 3.093962 1.792572 0.000000 4.273928 4.790382 2.890135 2.825690 2.187820 2.849825 1.108705 4.537312 3.920850 2.177970 6.017388 3.504345 4.200593 3.098586 2.546411 3.866889 3.170349 0.000000 5.779928 5.506136 4.325456 3.473991 2.178875 2.815534 1.109807 5.694981 4.790531 2.181035 7.144611 5.130780 5.954416 2.530802 3.098995 3.804025 2.590825 1.776175 0.000000 2.117022 3.283126 2.456724 2.595289 5.024396 4.046851 5.274859 1.106684 2.192790 6.606688 2.198217 2.570664 4.010574 6.020509 5.044455 4.438276 4.433486 4.530739 5.575399 0.000000 2.978347 3.227323 2.043287 1.028615 2.930999 2.176183 3.012052 2.532476 2.063461 4.445740 4.006232 2.739541 4.119431 3.936596 3.253753 3.012245 2.507279 2.413030 3.256418 2.328018 0.000000 6.981055 6.575595 5.973665 5.151376 2.831908 4.272522 2.198702 7.220657 6.185922 1.106461 8.567878 6.392577 6.777786 2.597990 3.171465 4.915907 4.463517 3.105664 2.547720 7.410617 5.183204 0.000000 6.536424 6.983848 5.135913 5.228926 3.534037 4.790532 2.202981 7.002085 6.307060 1.105411 8.448070 5.640883 5.830281 3.806173 3.830946 5.678300 4.947061 2.523667 2.526896 7.038891 4.919508 1.787493 0.000000 5.787594 5.983612 5.025864 4.733942 2.838039 4.293330 2.198388 6.340483 5.533954 1.106523 7.645797 5.170558 5.294519 3.155979 2.630771 4.962902 4.822745 2.544187 3.108047 6.653759 4.694610 1.785117 1.787772 0.000000 2.621755 3.924487 4.395349 4.605330 6.848095 5.965281 7.336981 2.168438 3.513468 8.494963 1.103020 3.772512 4.659684 7.806505 6.525715 6.013685 6.582232 6.598622 7.845658 2.553271 4.649893 9.304650 9.010809 8.272360 0.000000 2.715457 2.617607 4.795550 4.099290 6.008463 5.201035 6.814083 2.165284 2.752500 7.895022 1.101278 4.091722 4.982814 6.844760 5.531234 4.992961 6.000557 6.280524 7.440232 3.104762 4.512736 8.572583 8.592697 7.580317 1.804163 0.000000 3.401053 2.969792 4.856306 3.994749 6.314127 5.153578 7.061248 2.159435 2.843267 8.366495 1.103903 4.551542 5.751338 7.128649 6.139583 4.978522 5.670148 6.534083 7.443990 2.531378 4.323628 9.020338 9.010151 8.278722 1.796341 1.779533 0.000000 3.146522 5.775762 2.788774 4.775523 5.210623 5.645924 4.664646 4.488785 4.910582 4.921548 5.570268 2.146856 1.103820 6.223942 4.757613 6.365817 6.324883 3.708062 5.469463 4.707176 4.265944 5.990149 4.959445 4.431322 5.611105 5.711854 6.535694 0.000000 2.436557 5.451194 3.342117 5.104094 6.071827 6.207552 5.909911 3.952151 4.742708 6.362305 4.595224 2.167880 1.099053 7.112723 5.468261 6.708977 7.004530 4.982580 6.743978 4.375043 4.766984 7.372817 6.581328 5.795876 4.426344 4.624341 5.666722 1.802225 0.000000 3.133059 6.348630 2.795059 5.385852 6.457311 6.543957 5.917765 4.440022 5.360122 6.420956 5.322854 2.145661 1.104028 7.537622 6.124818 7.262499 7.111956 4.847142 6.543090 4.413294 4.726527 7.511571 6.374614 6.082871 5.037165 5.686786 6.275604 1.777169 1.801766 0.000000 0.8999607 0.5211090 0.3672394 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= 162 162 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5909 LenP2D= 19538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.41D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -632.415154865777 -632.348454861354 0.066700004422 -632.654255131280 -0.305800269926 -632.556066305822 0.098188825458 -632.761071099752 -0.205004793930 -632.797613308908 -0.036542209155 -632.797999268166 -0.000385959258 -632.798448509779 -0.000449241613 -632.798472828729 -0.000024318950 -632.798477306366 -0.000004477638 -632.798402267486 0.000075038880 -632.798402387434 -0.000000119948 -632.798402391781 -0.000000004346 -632.798402483875 -0.000000092094 -632.798402496829 -0.000000012953 -632.798402497230 -0.000000000401 -632.798402497272 -0.000000000042 -632.798402497281 -0.000000000010 -632.798402497 18 6.303391935440e+02 -3.196086961698e+03 1.074099421218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.81848926e-02 9.81784423e-01 4.59371126e-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 8 8 8 7 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 0.012793548 0.005747158 -0.014621137 0.000817167 -0.038912056 -0.057478736 -0.044118875 0.002470733 0.053095932 -0.008530844 0.002050280 -0.004784897 -0.001647903 -0.001741217 -0.002001723 0.001666530 -0.012978201 -0.001764675 0.002255153 0.000627505 0.002693142 0.001856205 -0.008305689 0.003492318 -0.007054529 0.030037747 0.060910852 -0.001573941 0.005250474 0.002611206 0.005263625 -0.009517580 -0.005503446 0.034233380 -0.000039432 -0.039857229 0.006326126 0.019447494 -0.008584712 -0.001849721 -0.000324515 0.001409683 0.001437436 -0.000761866 0.000823096 0.004052209 0.006093279 0.006807523 0.000545030 0.002270115 -0.002465679 -0.000599282 0.000415741 -0.000961183 -0.001439463 -0.001301948 0.000010956 -0.002323699 -0.000928169 -0.004419545 0.007049373 -0.002635799 -0.000150165 -0.005703149 -0.002425395 -0.002520217 -0.001017201 0.005439576 0.003591256 0.004663851 0.001496386 -0.005112567 0.002183261 0.002711158 0.004087672 -0.002984351 0.001132104 0.001067457 -0.000757944 -0.003527211 0.002536508 -0.002339401 0.000647894 0.001710201 -0.002047695 -0.003096429 0.002767594 -0.001154897 0.000657862 0.002610515 0.060910852 0.014501731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.810833822725 -632.810890170283 -0.000056347559 -632.810888382824 0.000001787460 -632.810889926777 -0.000001543953 -632.810890005266 -0.000000078489 -632.810890154394 -0.000000149129 -632.810890174487 -0.000000020092 -632.810890193110 -0.000000018623 -632.810890194623 -0.000000001513 -632.810890194651 -0.000000000028 -632.810890194649 0.000000000003 -632.810890194675 -0.000000000026 -632.810890195 12 6.297548597172e+02 -3.165798833605e+03 1.059331658924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -18.820805 -18.776021 -18.731686 -14.020071 -10.046691 -9.998035 -9.975190 -9.927841 -9.918568 -9.893263 -9.892094 -9.891426 -9.882639 -1.021554 -0.947049 -0.938202 -0.840180 -0.731971 -0.713549 -0.684328 -0.657834 -0.598914 -0.571175 -0.543499 -0.517302 -0.510387 -0.471443 -0.455612 -0.431501 -0.425321 -0.416248 -0.402666 -0.387259 -0.377626 -0.376280 -0.365759 -0.354857 -0.351062 -0.346338 -0.339886 -0.333609 -0.325798 -0.316777 -0.305826 -0.296131 -0.283717 -0.282263 -0.276529 -0.244711 -0.212841 -0.201913 -0.062790 -0.039490 0.065129 0.074361 0.087405 0.093146 0.098385 0.107151 0.120908 0.122883 0.125376 0.135084 0.140957 0.146278 0.148588 0.157866 0.162944 0.165184 0.173390 0.176345 0.182324 0.187847 0.193179 0.195732 0.202178 0.212868 0.215694 0.218611 0.236924 0.248087 0.253726 0.262882 0.267258 0.274586 0.280015 0.290458 0.296426 0.303286 0.311862 0.329472 0.337248 0.342951 0.352450 0.368001 0.385190 0.392384 0.396408 0.420166 0.427742 0.447611 0.452617 0.472523 0.480754 0.494586 0.512075 0.534341 0.535624 0.569547 0.594755 0.628656 0.646801 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2S 28 H 1S 2S 29 H 1S 2S 30 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|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 1.13247 0.85919 0.95832 0.89670 1.21896 0.97516 1.20414 0.43465 0.16337 0.40655 1.13252 0.85920 0.97355 0.85515 1.31068 1.03519 1.03075 0.45469 0.32736 0.28202 1.13250 0.85921 0.96891 0.87082 1.03788 1.30321 1.04402 0.32064 0.45350 0.30031 1.15918 0.83112 0.82704 0.71589 0.95706 1.08960 1.05975 0.08258 0.36122 0.27960 1.17432 0.81425 0.72693 0.60696 0.91121 0.85753 0.88413 0.16087 0.05014 0.14694 1.17431 0.81426 0.73097 0.64141 0.77572 0.92900 0.93253 0.07079 0.13683 0.18911 1.17430 0.81431 0.72414 0.60767 0.91078 0.86071 0.88211 0.17824 0.06003 0.14394 1.17449 0.81394 0.74687 0.60617 0.90244 0.69284 0.93930 0.10496 0.00815 0.14375 1.17454 0.81417 0.78932 0.23360 0.88258 0.78883 0.81223 0.07204 0.12794 0.07330 1.17426 0.81437 0.72489 0.68645 0.90650 0.88946 0.90346 0.20889 0.17498 0.20517 1.17420 0.81432 0.72572 0.70360 0.88002 0.90374 0.94435 0.16180 0.17096 0.22433 1.17470 0.81404 0.81658 0.21700 0.76937 0.86760 0.78242 0.11247 0.02878 0.09407 1.17416 0.81435 0.72808 0.71523 0.93552 0.87365 0.93878 0.20884 0.15504 0.20666 0.51191 0.29544 0.51174 0.27522 0.50860 0.23845 0.51363 0.27731 0.51398 0.27223 0.51374 0.29405 0.51131 0.23641 0.48001 0.17101 0.51061 0.28044 0.51110 0.27147 0.51071 0.27925 0.50862 0.27028 0.50512 0.23690 0.50611 0.27174 0.50242 0.24848 0.50555 0.23702 0.50194 0.24783 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 O O O N 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 -0.249492 -0.261107 -0.291015 -0.363036 -0.333281 -0.394926 -0.356218 -0.132912 0.231456 -0.688431 -0.703039 0.322969 -0.750316 0.192645 0.213042 0.252952 0.209056 0.213791 0.192208 0.252275 0.348976 0.208948 0.217427 0.210045 0.221090 0.257985 0.222144 0.249101 0.257426 0.250236 0.00000 9.89459887e-02 9.44225489e-01 5.94899519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2515 2.4000 1.5121 2.8477 -70.1374 -81.1055 -84.9358 3.0613 1.9777 -8.1663 8.5889 -2.3793 -6.2096 3.0613 1.9777 -8.1663 31.8850 71.4539 -44.9043 25.7542 7.5458 -6.2840 10.0395 13.2037 2.0211 -2.4421 -2366.3871 -1475.8969 -360.8515 211.4105 -88.3034 211.2088 -88.2069 -109.8169 -75.7253 -601.2794 -450.8743 -320.2269 -9.1198 -22.5876 65.7571 0 -632.8108902 4.67E-9 9.578E-5 6.3856095,-1.768951,-4.6166584,2.2760148,1.4703604,-6.0714248 C01 [X(C9H17N1O3)] 0.098946 0.9442255 0.5948995 @ -0.000010538 -0.000386982 -0.000147024 0.000011144 -0.000145041 -0.000145880 -0.000210352 -0.000044857 0.000020790 -0.000090719 -0.000104785 0.000011588 0.000018698 -0.000016282 -0.000041835 -0.000016253 -0.000013529 0.000073188 0.000040358 0.000006982 0.000059249 0.000057672 0.000210948 -0.000012023 -0.000019947 0.000185630 0.000122823 -0.000047025 0.000065130 -0.000020122 0.000057998 -0.000082774 -0.000049299 0.000361762 0.000281973 0.000342159 -0.000090297 0.000106039 -0.000198368 -0.000003890 0.000020331 0.000021133 -0.000019660 -0.000003231 0.000013305 0.000040049 -0.000008105 -0.000018661 -0.000002348 -0.000012248 -0.000005754 -0.000035198 0.000007634 -0.000020479 -0.000014011 -0.000000511 -0.000014925 0.000009773 -0.000002007 -0.000019129 0.000028614 0.000049311 -0.000061889 0.000025553 0.000004713 0.000014653 0.000011736 -0.000007537 -0.000018376 -0.000009016 -0.000023471 0.000019705 -0.000014029 -0.000029903 -0.000006585 -0.000026996 0.000033941 0.000013443 0.000002720 -0.000011229 0.000025047 0.000012746 0.000021244 0.000013821 -0.000033949 -0.000039317 0.000015977 -0.000034595 -0.000062066 0.000013469 170.10119999999995 AuxInfo=1/0/N:10,11,13,7,5,6,8,12,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:30OO1O1NCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1;s2s4s8;s7;s8;s1s3;s12;s5;s5;s6;s6;s7;s7;s8;s4;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000229290 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:10,11,13,7,5,6,8,12,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:30OO1O1NCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1;s2s4s8;s7;s8;s1s3;s12;s5;s5;s6;s6;s7;s7;s8;s4;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15507.inp" -scrdir="/scratch/" chk=000229290-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 000229290 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 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000388 0.000106 0.105002 0.031542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.9014518984 164 380 164 51 51 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 30 30 30 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 0 170.10119999999995 AuxInfo=1/0/N:10,11,13,7,5,6,8,12,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:30OO1O1NCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1;s2s4s8;s7;s8;s1s3;s12;s5;s5;s6;s6;s7;s7;s8;s4;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.354187 0.000000 2.333107 4.526322 0.000000 3.139028 2.340574 2.900044 0.000000 4.885221 3.816159 4.363750 2.524685 0.000000 4.469520 2.888621 4.090394 1.473309 1.547557 0.000000 5.107260 4.961115 3.930663 3.135251 1.546152 2.595858 0.000000 1.517054 2.473007 2.799745 2.459665 4.736135 3.863352 5.210574 0.000000 2.506535 1.268120 3.309868 1.378684 3.483915 2.499013 4.300080 1.555739 0.000000 6.082411 6.120848 4.983251 4.557266 2.569585 3.965626 1.544037 6.447014 5.579317 0.000000 2.426216 2.847364 4.206013 3.768088 5.988004 5.038473 6.637450 1.521386 2.557448 7.837595 0.000000 1.389456 4.290599 1.260394 3.287163 4.713972 4.537715 4.506596 2.486258 3.233605 5.388796 3.681862 0.000000 2.399420 5.453870 2.462228 4.636635 5.588394 5.735604 5.211171 3.815559 4.550950 5.718965 4.759566 1.511038 0.000000 5.946497 4.468043 5.455762 3.449123 1.109470 2.163325 2.178390 5.718951 4.354860 2.790497 6.889036 5.821235 6.659397 0.000000 4.478316 3.508728 4.398279 2.764882 1.107948 2.175226 2.188163 4.540196 3.339834 2.813780 5.681703 4.445725 5.151003 1.778305 0.000000 4.845683 2.431429 4.919731 2.078313 2.187641 1.103631 3.539224 4.081467 2.551808 4.752884 4.985884 5.191373 6.388828 2.460903 2.517395 0.000000 5.225288 3.754111 4.470472 2.106872 2.186506 1.108083 2.825438 4.497642 3.276609 4.254708 5.692404 5.157308 6.416442 2.525326 3.093962 1.792572 0.000000 4.273928 4.790382 2.890135 2.825691 2.187820 2.849824 1.108704 4.537312 3.920850 2.177970 6.017389 3.504345 4.200593 3.098586 2.546411 3.866889 3.170349 0.000000 5.779929 5.506136 4.325457 3.473991 2.178875 2.815534 1.109808 5.694981 4.790531 2.181035 7.144612 5.130780 5.954416 2.530802 3.098995 3.804025 2.590824 1.776175 0.000000 2.117022 3.283125 2.456724 2.595289 5.024396 4.046850 5.274858 1.106684 2.192790 6.606688 2.198218 2.570664 4.010574 6.020508 5.044454 4.438276 4.433486 4.530739 5.575399 0.000000 2.978347 3.227322 2.043287 1.028615 2.930999 2.176183 3.012052 2.532475 2.063460 4.445740 4.006232 2.739540 4.119431 3.936596 3.253753 3.012245 2.507279 2.413030 3.256418 2.328018 0.000000 6.981055 6.575594 5.973665 5.151376 2.831907 4.272522 2.198702 7.220657 6.185921 1.106460 8.567878 6.392576 6.777785 2.597989 3.171465 4.915907 4.463516 3.105664 2.547720 7.410616 5.183204 0.000000 6.536425 6.983848 5.135913 5.228927 3.534037 4.790532 2.202982 7.002085 6.307060 1.105410 8.448071 5.640883 5.830281 3.806173 3.830946 5.678301 4.947061 2.523667 2.526896 7.038891 4.919508 1.787493 0.000000 5.787594 5.983611 5.025865 4.733942 2.838039 4.293329 2.198388 6.340483 5.533954 1.106523 7.645797 5.170558 5.294519 3.155978 2.630771 4.962901 4.822744 2.544186 3.108048 6.653759 4.694610 1.785116 1.787773 0.000000 2.621755 3.924487 4.395349 4.605330 6.848095 5.965280 7.336980 2.168439 3.513468 8.494963 1.103020 3.772511 4.659684 7.806505 6.525715 6.013685 6.582232 6.598622 7.845658 2.553271 4.649893 9.304649 9.010809 8.272360 0.000000 2.715456 2.617607 4.795550 4.099290 6.008463 5.201034 6.814082 2.165284 2.752500 7.895022 1.101278 4.091721 4.982814 6.844760 5.531234 4.992960 6.000556 6.280523 7.440232 3.104762 4.512736 8.572583 8.592697 7.580317 1.804164 0.000000 3.401053 2.969792 4.856306 3.994748 6.314127 5.153577 7.061248 2.159435 2.843267 8.366495 1.103904 4.551542 5.751339 7.128649 6.139583 4.978521 5.670147 6.534084 7.443990 2.531379 4.323628 9.020338 9.010151 8.278722 1.796342 1.779533 0.000000 3.146522 5.775762 2.788774 4.775523 5.210623 5.645924 4.664645 4.488786 4.910582 4.921548 5.570268 2.146856 1.103820 6.223942 4.757613 6.365817 6.324882 3.708062 5.469463 4.707176 4.265944 5.990148 4.959444 4.431322 5.611104 5.711854 6.535695 0.000000 2.436557 5.451194 3.342117 5.104094 6.071828 6.207552 5.909911 3.952151 4.742707 6.362306 4.595224 2.167880 1.099054 7.112723 5.468261 6.708977 7.004530 4.982581 6.743979 4.375043 4.766984 7.372817 6.581329 5.795877 4.426343 4.624340 5.666722 1.802226 0.000000 3.133059 6.348629 2.795059 5.385852 6.457310 6.543956 5.917764 4.440022 5.360122 6.420956 5.322854 2.145661 1.104028 7.537622 6.124818 7.262498 7.111955 4.847142 6.543090 4.413293 4.726526 7.511570 6.374613 6.082871 5.037164 5.686786 6.275605 1.777169 1.801766 0.000000 C9H17NO3 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 0 170.10119999999995 AuxInfo=1/0/N:10,11,13,7,5,6,8,12,9,4,3,2,1/CRV:8.3,9.3,11.1,12.1/rA:30OO1O1NCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1;s2s4s8;s7;s8;s1s3;s12;s5;s5;s6;s6;s7;s7;s8;s4;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8999607 0.5211090 0.3672394 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= 6328 NPrTT= 31699 LenC2= 5909 LenP2D= 19538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.41D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -632.424193477321 -632.196984545206 0.227208932115 -632.602678851584 -0.405694306378 -632.446854112160 0.155824739424 -632.787529688428 -0.340675576268 -632.806906947713 -0.019377259285 -632.810147204900 -0.003240257187 -632.810864738402 -0.000717533502 -632.810925054378 -0.000060315976 -632.810934046463 -0.000008992085 -632.810935115395 -0.000001068932 -632.810853593609 0.000081521786 -632.810853863602 -0.000000269993 -632.810853826588 0.000000037014 -632.810853883619 -0.000000057032 -632.810853891574 -0.000000007955 -632.810853892040 -0.000000000466 -632.810853892046 -0.000000000006 -632.810853892046 0.000000000000 -632.810853892 19 6.297550833962e+02 -3.165799317483e+03 1.059331928296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791989. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.20D-15 1.08D-09 XBig12= 1.25D+02 5.00D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.20D-15 1.08D-09 XBig12= 4.29D+01 2.05D+00. 90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 1.16D-01 3.89D-02. 90 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 3.10D-05 5.68D-04. 45 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 1.52D-09 3.87D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 1.02D-13 3.17D-08. 1 vectors produced by pass 6 Test12= 6.20D-15 1.08D-09 XBig12= 8.20D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 409 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.200 -7.062 122.786 -7.778 1.963 93.091 186.441 -15.847 192.902 -36.162 23.189 184.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1336.800S Fri Jan 5 17:42:28 2018 -18.82081 -18.77601 -18.73168 -14.02006 -10.04669 -9.99802 -9.97519 -9.92784 -9.91857 -9.89326 -9.89209 -9.89142 -9.88264 -1.02155 -0.94704 -0.93820 -0.84017 -0.73197 -0.71355 -0.68433 -0.65783 -0.59891 -0.57117 -0.54350 -0.51730 -0.51038 -0.47144 -0.45561 -0.43150 -0.42532 -0.41624 -0.40266 -0.38726 -0.37762 -0.37628 -0.36576 -0.35486 -0.35106 -0.34634 -0.33988 -0.33361 -0.32580 -0.31678 -0.30583 -0.29613 -0.28372 -0.28226 -0.27653 -0.24470 -0.21283 -0.20191 -0.06279 -0.03948 0.06514 0.07438 0.08740 0.09315 0.09840 0.10715 0.12091 0.12288 0.12537 0.13508 0.14095 0.14629 0.14859 0.15786 0.16294 0.16518 0.17340 0.17635 0.18232 0.18785 0.19318 0.19573 0.20218 0.21286 0.21572 0.21861 0.23693 0.24808 0.25374 0.26287 0.26728 0.27459 0.28006 0.29048 0.29643 0.30329 0.31186 0.32948 0.33724 0.34300 0.35245 0.36800 0.38519 0.39238 0.39642 0.42017 0.42774 0.44765 0.45263 0.47253 0.48076 0.49462 0.51208 0.53437 0.53563 0.56957 0.59478 0.62866 0.64681 0.68865 0.71088 0.73720 0.78274 0.79745 0.81726 0.83652 0.84611 0.86372 0.87890 0.90085 0.91275 0.94632 0.94982 0.97747 0.99119 1.00425 1.02723 1.04288 1.05943 1.06563 1.08426 1.09615 1.09978 1.11918 1.13115 1.13332 1.15004 1.16992 1.19988 1.23063 1.23986 1.30045 1.30852 1.38634 1.45470 1.64152 1.68897 1.74247 22.34064 22.42432 22.49623 22.55605 22.58799 22.59682 22.63271 22.64466 22.66425 31.49835 41.50065 41.51369 41.55756 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 O O O N 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 -0.249491 -0.261173 -0.291052 -0.363159 -0.333299 -0.394978 -0.356151 -0.132952 0.231755 -0.688434 -0.703078 0.323012 -0.750365 0.192661 0.213027 0.252968 0.209040 0.213782 0.192204 0.252292 0.348967 0.208947 0.217414 0.210034 0.221104 0.257980 0.222152 0.249112 0.257435 0.250246 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.249491 -0.261173 -0.291052 -0.014192 0.072390 0.067029 0.049836 0.119339 0.231755 -0.052040 -0.001842 0.323012 0.006429 0.00000 -1.52993216e-01 1.02756361e+00 4.19516643e-01 1.28199663e+02 -7.06156230e+00 1.22786129e+02 -7.77779784e+00 1.96321324e+00 9.30905404e+01 -15.7043 -7.4972 -0.0011 -0.0007 -0.0004 3.0983 5.7853 23.4214 38.9452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4524 21.6821 38.8888 56.1923 78.2452 85.1161 113.4856 136.8888 172.4532 189.1927 206.0721 233.5221 256.0417 265.0689 289.7412 310.3852 358.5845 413.8352 474.0930 518.8139 568.8006 581.2942 639.8898 717.5291 734.6480 749.7089 788.7641 797.5813 843.6214 872.0251 906.7494 952.7721 975.3478 1002.9620 1012.7743 1040.9997 1046.9208 1071.8165 1084.6399 1119.1778 1137.6795 1162.7282 1205.9261 1224.7601 1230.8526 1264.4033 1293.5313 1306.5622 1314.9643 1328.3212 1352.0080 1365.2886 1385.6528 1387.9305 1397.1960 1455.1457 1455.8619 1456.9703 1457.5400 1460.2267 1465.4425 1475.1751 1477.9516 1486.5355 1515.9553 1607.7366 1637.0139 2963.4263 2971.9297 2974.8261 2986.8245 3007.3477 3008.5054 3008.6673 3022.2361 3040.6814 3068.7635 3072.8460 3075.7428 3095.9692 3103.9377 3123.7458 3142.2286 3436.6124 1.0912 3.4608 3.3564 6.7103 1.6925 3.4026 4.5278 3.4978 2.0933 1.5137 2.7866 1.1658 2.4017 3.5068 4.1041 3.9964 3.4240 3.1927 3.1165 2.7758 3.9766 3.8675 3.5970 3.0351 1.3866 1.2084 3.2960 1.9113 1.8406 2.0603 5.0962 1.8227 1.5755 1.7833 1.7963 3.2537 1.6268 1.6245 2.6758 1.9894 2.0799 2.6474 2.8895 1.9560 1.4701 1.2931 1.1171 1.2742 1.2177 1.6976 1.4708 1.3900 1.2207 1.2136 1.2458 1.0720 1.0454 1.0780 1.0490 1.0970 1.0486 1.0578 1.0430 1.0816 1.7232 9.8234 6.1987 1.0592 1.0390 1.0580 1.0667 1.0369 1.0590 1.0738 1.0846 1.1015 1.1006 1.0994 1.0985 1.0972 1.0993 1.1006 1.1011 1.0799 0.0002 0.0010 0.0030 0.0125 0.0061 0.0145 0.0344 0.0386 0.0367 0.0319 0.0697 0.0375 0.0928 0.1452 0.2030 0.2268 0.2594 0.3222 0.4127 0.4402 0.7580 0.7700 0.8678 0.9207 0.4409 0.4002 1.2082 0.7163 0.7718 0.9231 2.4687 0.9749 0.8831 1.0569 1.0856 2.0775 1.0506 1.0995 1.8547 1.4682 1.5861 2.1087 2.4758 1.7287 1.3122 1.2180 1.1013 1.2815 1.2406 1.7648 1.5840 1.5265 1.3809 1.3774 1.4329 1.3374 1.3055 1.3482 1.3130 1.3782 1.3268 1.3563 1.3423 1.4082 2.3333 14.9604 9.7871 5.4807 5.4068 5.5164 5.6070 5.5252 5.6476 5.7267 5.8370 6.0002 6.1068 6.1165 6.1225 6.1961 6.2402 6.3274 6.4054 7.5147 1.3801 0.1559 0.3600 6.4470 0.3149 3.6196 4.4858 0.1631 4.9114 0.4894 4.2262 0.3324 8.6484 0.8069 9.3885 3.2643 13.6556 6.5595 1.6750 3.8826 0.5281 10.2865 8.6433 6.4145 13.8591 110.5351 3.3391 2.2886 1.9859 13.3011 36.9196 11.7892 12.3285 31.7638 22.5650 5.1903 11.9072 45.9134 0.8738 4.9428 4.0812 10.5179 172.5921 119.8336 11.2713 25.5355 0.0069 4.7468 13.2692 1.9320 0.9047 3.6576 45.8087 16.6935 29.4350 25.4275 11.7785 7.6704 9.1395 24.5406 9.8420 4.8792 9.9857 14.1148 222.4131 71.3672 288.2653 15.8629 22.0889 64.3057 37.2315 12.9693 1.6011 1.8544 12.3588 46.0847 87.3045 41.3746 12.6924 5.3863 19.4329 11.7645 6.7395 95.1256 8 8 8 7 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 0.01 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