Gaussian 09 GINC-KIMIK2075 CBGUSER 000090911 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,8,6,5,4,7,11,3,1,2/CRV:1.3,2.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5353.inp" -scrdir="/scratch/" chk=000090911.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 24 11 7 22 23 5 6 7 12 8 13 14 9 15 16 11 17 10 18 19 10 20 21 1.359 0.9809 1.2227 1.4599 1.0193 1.0191 1.5341 1.5393 1.5272 1.1011 1.5318 1.0983 1.0957 1.5001 1.0967 1.0971 1.5123 1.0967 1.4992 1.096 1.0965 1.3399 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 22 5 5 5 6 6 7 4 4 4 8 8 13 4 4 4 9 9 15 3 3 3 4 4 11 5 5 5 10 10 18 6 6 10 8 8 9 1 1 2 1 3 3 3 4 4 4 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 11 11 11 24 22 23 23 6 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 11 17 11 17 17 10 18 19 18 19 19 10 20 20 9 21 21 2 7 7 111.8556 110.25 109.9416 106.6354 110.4816 111.1305 107.138 110.7388 108.0954 109.1309 111.3037 109.579 111.7246 109.2509 108.1712 106.6747 113.1185 109.6549 110.7293 107.9914 108.0138 107.1165 109.5644 108.2681 108.6213 110.6585 110.1361 109.5442 113.268 108.9514 109.6925 109.3701 108.3464 107.0237 123.1467 117.6166 119.2366 123.1406 117.6007 119.2583 123.2277 110.4361 126.3316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 22 22 22 23 23 23 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 14 14 14 4 4 15 15 16 16 3 3 4 4 17 17 5 5 18 18 19 19 6 6 20 20 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 9 11 11 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 2 7 4 11 17 4 11 17 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 3 11 17 3 11 17 3 11 17 10 18 19 10 18 19 10 18 19 10 20 10 20 10 20 1 2 1 2 1 2 9 21 9 21 9 21 8 21 8 21 -0.3497 -179.6135 -60.6032 60.1671 179.0472 -177.8905 -57.1202 61.7599 58.5265 -62.4243 179.5708 -178.1332 60.916 -57.0889 -58.9992 -179.95 62.0451 -43.8158 -164.4199 77.5896 -167.3829 72.013 -45.9775 73.1191 -47.4849 -165.4755 177.6847 58.3753 -62.8929 -59.1225 -178.4319 60.2999 59.7511 -59.5583 179.1735 -42.7332 -164.6967 78.4523 78.4097 -43.5538 -160.4048 -165.836 72.2005 -44.6505 14.565 -165.342 136.11 -43.797 -108.3588 71.7341 117.5347 -61.7008 -122.377 58.3875 -0.7595 -179.995 13.0057 -166.7559 134.735 -45.0267 -108.9352 71.3032 1.4566 -178.7855 -178.6377 1.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4093 LenP2D= 14554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.70D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00431 0.00537 0.00577 0.00612 0.01276 0.01355 0.01801 0.02233 0.02720 0.02973 0.03090 0.03805 0.03914 0.04193 0.04691 0.04834 0.04917 0.05280 0.05310 0.05765 0.06010 0.06544 0.07993 0.08207 0.09355 0.09402 0.09988 0.11833 0.14535 0.15265 0.15964 0.16001 0.16046 0.16455 0.17451 0.17880 0.18296 0.19675 0.21964 0.24803 0.25535 0.27853 0.28236 0.28559 0.29637 0.31008 0.31643 0.32396 0.33615 0.33891 0.33947 0.34055 0.34073 0.34118 0.34129 0.34690 0.35269 0.35790 0.38936 0.44216 0.44575 0.48758 0.51506 0.55686 0.92937 RFO step: Lambda=-2.06365879D-07. 1 2 3 0.00127440 0.00000143 0.00000000 0.00000442 0.00000426 0.00000426 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65453 1.88449 2.36769 2.79271 1.94067 1.93727 2.92934 2.92607 2.93342 2.10006 2.92392 2.09555 2.09190 2.86825 2.08872 2.10203 2.90464 2.08653 2.87025 2.09470 2.09921 2.56917 2.07713 2.07688 1.90943 1.96959 1.99503 1.95569 1.91724 1.96077 1.87962 1.92983 1.89722 1.87704 1.93469 1.90079 1.93850 1.90992 1.90932 1.86931 1.95660 1.91483 1.90957 1.92978 1.91416 1.83494 1.93671 1.92139 1.89196 1.92446 1.90390 1.88428 1.95478 1.91781 1.91678 1.91445 1.91161 1.84524 2.15576 2.04111 2.08631 2.14623 2.04762 2.08934 2.12621 1.95672 2.19913 -0.01206 -3.10564 -1.13011 1.00524 3.06273 2.89119 -1.25665 0.80084 1.08576 -1.01642 -3.07094 -3.04155 1.13946 -0.91507 -0.97775 -3.07993 1.14873 -0.79685 -2.94800 1.33063 -2.97074 1.16130 -0.84326 1.25574 -0.89541 -2.89997 3.12564 0.99208 -1.07434 -1.00871 3.14091 1.07450 1.06032 -1.07324 -3.13966 -0.79002 -2.92242 1.33803 1.30672 -0.82568 -2.84842 -2.93350 1.21728 -0.80545 0.25879 -2.87732 2.40150 -0.73461 -1.86606 1.28101 2.02502 -1.06614 -2.11560 1.07642 -0.03720 -3.12836 0.24195 -2.89730 2.37627 -0.76298 -1.88905 1.25488 0.02953 -3.11446 -3.11768 0.02151 -0.00014 0.00001 0.00017 0.00006 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00002 0.00003 0.00001 0.00005 0.00003 0.00001 0.00002 0.00013 0.00003 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00009 -0.00001 -0.00007 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00007 -0.00011 -0.00024 0.00000 -0.00003 0.00000 0.00007 -0.00004 0.00005 0.00011 0.00009 0.00009 0.00018 0.00004 0.00001 0.00030 0.00004 0.00011 0.00002 0.00008 0.00012 0.00006 0.00008 0.00024 0.00032 0.00020 0.00036 0.00012 -0.00014 0.00004 -0.00009 -0.00003 0.00011 0.00005 0.00007 -0.00006 0.00010 -0.00009 -0.00007 0.00003 -0.00014 0.00008 0.00002 -0.00011 0.00013 0.00010 -0.00005 -0.00017 0.00002 0.00005 0.00005 0.00009 -0.00013 -0.00004 0.00006 -0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00031 -0.00022 -0.00018 -0.00016 0.00020 -0.00131 -0.00126 -0.00132 -0.00235 -0.00229 -0.00236 -0.00026 -0.00046 -0.00038 -0.00039 -0.00059 -0.00051 -0.00031 -0.00052 -0.00044 0.00009 0.00014 0.00002 0.00025 0.00030 0.00018 0.00018 0.00024 0.00012 0.00008 0.00006 -0.00005 0.00007 0.00005 -0.00006 0.00005 0.00003 -0.00008 0.00022 0.00017 0.00023 0.00041 0.00036 0.00042 0.00033 0.00028 0.00034 0.00007 0.00006 -0.00008 -0.00009 0.00002 0.00001 -0.00006 0.00031 0.00004 0.00041 0.00014 0.00051 -0.00003 -0.00009 -0.00009 -0.00015 -0.00003 -0.00009 -0.00013 -0.00007 -0.00012 -0.00006 -0.00023 0.00007 0.00018 0.00020 -0.00003 -0.00006 -0.00018 0.00005 0.00009 -0.00001 0.00002 -0.00005 0.00006 -0.00006 -0.00003 0.00003 0.00030 0.00002 -0.00009 0.00005 0.00000 -0.00008 0.00001 0.00000 0.00002 0.00014 0.00014 0.00030 0.00015 -0.00023 -0.00001 0.00009 0.00010 -0.00010 0.00012 -0.00004 -0.00026 -0.00003 0.00011 0.00010 -0.00008 0.00005 0.00007 0.00006 0.00008 -0.00018 0.00039 -0.00015 0.00040 -0.00025 0.00000 -0.00040 -0.00005 -0.00006 0.00015 -0.00006 0.00008 -0.00006 0.00010 -0.00017 0.00007 0.00005 -0.00007 0.00002 0.00008 0.00011 -0.00020 0.00013 0.00008 -0.00053 -0.00069 -0.00102 -0.00121 -0.00137 -0.00170 -0.00022 -0.00023 -0.00017 -0.00016 -0.00017 -0.00011 -0.00042 -0.00043 -0.00038 0.00027 0.00022 0.00037 0.00040 0.00034 0.00050 0.00041 0.00036 0.00051 -0.00173 -0.00162 -0.00099 -0.00163 -0.00153 -0.00090 -0.00152 -0.00142 -0.00078 0.00021 0.00036 0.00039 0.00021 0.00037 0.00039 0.00038 0.00053 0.00056 -0.00025 -0.00018 -0.00020 -0.00013 -0.00034 -0.00027 0.00070 0.00064 0.00092 0.00086 0.00054 0.00048 -0.00018 -0.00012 -0.00033 -0.00028 -0.00040 -0.00034 0.00017 0.00011 0.00009 0.00003 -0.00031 0.00000 0.00007 -0.00004 -0.00003 -0.00009 -0.00018 0.00012 0.00005 0.00005 0.00013 0.00004 0.00014 0.00011 0.00001 0.00004 0.00060 0.00007 0.00002 0.00007 0.00008 0.00004 0.00007 0.00007 0.00026 0.00047 0.00034 0.00067 0.00027 -0.00037 0.00003 0.00000 0.00008 0.00001 0.00017 0.00003 -0.00032 0.00007 0.00002 0.00002 -0.00005 -0.00009 0.00015 0.00008 -0.00003 -0.00006 0.00049 -0.00020 0.00023 -0.00023 0.00005 -0.00035 0.00005 -0.00019 0.00012 0.00000 0.00006 -0.00004 0.00006 -0.00015 0.00009 0.00004 -0.00007 0.00003 0.00042 -0.00008 -0.00035 -0.00004 0.00028 -0.00185 -0.00195 -0.00235 -0.00356 -0.00366 -0.00406 -0.00048 -0.00070 -0.00056 -0.00055 -0.00076 -0.00062 -0.00074 -0.00095 -0.00082 0.00036 0.00036 0.00039 0.00064 0.00065 0.00068 0.00059 0.00059 0.00063 -0.00165 -0.00157 -0.00104 -0.00156 -0.00148 -0.00095 -0.00147 -0.00139 -0.00086 0.00043 0.00054 0.00062 0.00062 0.00073 0.00082 0.00071 0.00081 0.00090 -0.00019 -0.00012 -0.00028 -0.00021 -0.00032 -0.00026 0.00064 0.00095 0.00096 0.00127 0.00068 0.00099 -0.00021 -0.00021 -0.00042 -0.00042 -0.00043 -0.00043 0.00004 0.00004 -0.00003 -0.00002 2.65422 1.88449 2.36776 2.79267 1.94064 1.93719 2.92915 2.92619 2.93347 2.10011 2.92405 2.09559 2.09205 2.86836 2.08873 2.10208 2.90524 2.08660 2.87028 2.09477 2.09929 2.56920 2.07720 2.07695 1.90969 1.97006 1.99537 1.95636 1.91752 1.96040 1.87965 1.92982 1.89730 1.87705 1.93486 1.90082 1.93818 1.91000 1.90934 1.86933 1.95655 1.91474 1.90972 1.92986 1.91413 1.83488 1.93719 1.92119 1.89219 1.92423 1.90395 1.88394 1.95482 1.91762 1.91689 1.91444 1.91167 1.84520 2.15582 2.04096 2.08640 2.14627 2.04754 2.08937 2.12663 1.95664 2.19878 -0.01210 -3.10536 -1.13196 1.00329 3.06038 2.88763 -1.26031 0.79678 1.08528 -1.01711 -3.07150 -3.04210 1.13870 -0.91569 -0.97849 -3.08088 1.14792 -0.79649 -2.94764 1.33102 -2.97009 1.16195 -0.84258 1.25633 -0.89481 -2.89934 3.12399 0.99051 -1.07537 -1.01028 3.13943 1.07354 1.05885 -1.07463 -3.14052 -0.78959 -2.92188 1.33865 1.30734 -0.82495 -2.84760 -2.93280 1.21809 -0.80455 0.25861 -2.87744 2.40122 -0.73483 -1.86638 1.28076 2.02566 -1.06519 -2.11464 1.07769 -0.03652 -3.12737 0.24175 -2.89751 2.37586 -0.76340 -1.88948 1.25445 0.02957 -3.11442 -3.11771 0.02149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000029 0.006329 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.568142e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 24 11 7 22 23 5 6 7 12 8 13 14 9 15 16 11 17 10 18 19 10 20 21 1.4047 0.9972 1.2529 1.4778 1.027 1.0252 1.5501 1.5484 1.5523 1.1113 1.5473 1.1089 1.107 1.5178 1.1053 1.1123 1.5371 1.1041 1.5189 1.1085 1.1109 1.3595 1.0992 1.099 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 11 7 7 22 5 5 5 6 6 7 4 4 4 8 8 13 4 4 4 9 9 15 3 3 3 4 4 11 5 5 5 10 10 18 6 6 10 8 8 9 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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0.0|-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 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 24 24 22 22 22 23 23 23 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 14 14 14 4 4 15 15 16 16 3 3 4 4 17 17 5 5 18 18 19 19 6 6 20 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 11 11 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 2 7 4 11 17 4 11 17 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 3 11 17 3 11 17 3 11 17 10 18 19 10 18 19 10 18 19 10 20 10 20 10 20 1 2 1 2 1 2 9 21 9 21 9 21 8 21 8 -0.6909 -177.94 -64.7502 57.5961 175.4813 165.6529 -72.0008 45.8845 62.2092 -58.2365 -175.9521 -174.2681 65.2863 -52.4294 -56.0211 -176.4668 65.8176 -45.6564 -168.9079 76.2394 -170.2107 66.5378 -48.315 71.9485 -51.3031 -166.1558 179.0859 56.842 -61.5549 -57.7951 179.961 61.5641 60.7517 -61.4922 -179.8892 -45.265 -167.4425 76.6634 74.8694 -47.3081 -163.2022 -168.0773 69.7452 -46.1489 14.8277 -164.8581 137.5956 -42.0903 -106.9175 73.3967 116.0252 -61.0854 -121.215 61.6743 -2.1314 -179.242 13.863 -166.003 136.1505 -43.7155 -108.2348 71.8992 1.6917 -178.4454 -178.6302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,6,5,4,7,11,3,1,2/CRV:1.3,2.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272221 0.000000 3.339332 2.976014 0.000000 3.462843 3.039708 2.440697 0.000000 3.530624 3.500150 3.804463 1.534074 0.000000 4.714654 4.482085 2.914046 1.539290 2.524940 0.000000 2.359876 2.443951 1.459926 1.527210 2.524861 2.523227 0.000000 5.020289 4.657568 4.970912 2.531281 1.531825 2.979920 3.886590 0.000000 5.858959 5.514522 4.368062 2.536321 2.865293 1.500090 3.861732 2.497858 0.000000 5.973266 5.575245 5.133029 2.870135 2.531462 2.498764 4.340441 1.499157 1.339941 0.000000 1.359008 1.222704 2.408825 2.499779 2.959415 3.864878 1.512260 4.359271 5.028174 5.205319 0.000000 3.936449 2.805780 2.680068 1.101147 2.135757 2.152873 2.155727 2.725748 2.874476 3.078543 2.730759 0.000000 3.534543 4.141240 4.122547 2.165398 1.098324 2.779538 2.771757 2.159218 3.148903 2.929013 3.332790 3.051829 0.000000 3.059604 2.953847 4.113567 2.190516 1.095722 3.491804 2.773226 2.143355 3.905862 3.441066 2.600586 2.503087 1.759988 0.000000 5.209523 4.701572 2.681031 2.169743 3.459639 1.096699 2.862341 3.870815 2.114074 3.262808 4.219488 2.400935 3.822562 4.317143 0.000000 4.701046 4.964750 3.103117 2.183718 2.925338 1.097130 2.673757 3.572948 2.114681 3.114473 4.117477 3.062527 2.755934 3.902635 1.764850 0.000000 2.365909 3.294375 2.087259 2.165250 2.793874 2.768643 1.096705 4.215819 4.087202 4.612793 2.144608 3.068838 2.590227 3.141160 3.264214 2.469803 0.000000 5.454081 5.377167 5.872524 3.457463 2.153666 3.865753 4.664298 1.096028 3.270495 2.130421 5.021921 3.767313 2.377776 2.543468 4.836720 4.260103 4.822515 0.000000 5.321455 4.517324 5.252336 2.926243 2.163535 3.581787 4.277510 1.096530 3.120906 2.117712 4.513847 2.695960 3.046513 2.377317 4.279495 4.366518 4.825007 1.762773 0.000000 6.835033 6.483348 5.025019 3.516823 3.944490 2.222738 4.734109 3.476937 1.086154 2.096863 5.995900 3.790989 4.139696 4.991493 2.459988 2.621903 4.901578 4.146455 4.041315 0.000000 7.011363 6.570978 6.183983 3.947957 3.513104 3.477907 5.426098 2.221596 2.096969 1.086005 6.259251 4.061135 3.846251 4.335543 4.134281 4.034664 5.679241 2.487138 2.622565 2.401290 0.000000 3.782592 2.740165 1.019257 2.652521 4.061768 3.248453 2.049473 5.066222 4.557298 5.245168 2.615258 2.452969 4.610529 4.272575 2.848959 3.722288 2.942801 6.048620 5.138187 5.206407 6.254542 0.000000 3.230891 3.181701 1.019073 3.334831 4.558530 3.852650 2.045663 5.842232 5.332829 6.090328 2.586823 3.607115 4.763005 4.735017 3.629731 3.869198 2.389823 6.683902 6.133898 5.974290 7.153365 1.634659 0.000000 0.980945 2.396828 4.121342 4.245085 4.181741 5.592567 3.238787 5.591100 6.676931 6.676915 1.949797 4.566999 4.259170 3.497853 6.073361 5.647818 3.344807 5.958579 5.765458 7.683800 7.684327 4.418067 3.935041 0.000000 2.0243087 0.7044831 0.5927979 -9.90109 -9.88745 -9.88674 -9.88374 -9.88333 -9.88307 -1.04093 -0.95468 -0.83577 -0.75808 -0.69222 -0.67019 -0.64250 -0.57412 -0.55294 -0.52173 -0.48044 -0.45205 -0.44428 -0.43213 -0.42018 -0.41337 -0.39449 -0.38204 -0.35867 -0.35565 -0.34598 -0.33172 -0.32681 -0.32433 -0.28598 -0.28336 -0.27146 -0.26566 -0.24356 -0.20332 -0.19447 -0.04641 0.00005 0.03531 0.07063 0.09980 0.11089 0.12075 0.12719 0.13190 0.13947 0.14851 0.15136 0.15765 0.17836 0.18589 0.18770 0.19667 0.20159 0.20836 0.22249 0.22858 0.23889 0.26142 0.28191 0.28463 0.30497 0.31385 0.32651 0.33037 0.33381 0.35021 0.35492 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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 -18.81692 -18.76713 -13.98553 -10.03194 -9.93852 -9.90109 -9.88745 -9.88674 -9.88374 -9.88333 -9.88307 -1.04093 -0.95468 -0.83577 -0.75808 -0.69222 -0.67019 -0.64250 -0.57412 -0.55294 -0.52173 -0.48044 -0.45205 -0.44428 -0.43213 -0.42018 -0.41337 -0.39449 -0.38204 -0.35867 -0.35565 -0.34598 -0.33172 -0.32681 -0.32433 -0.28598 -0.28336 -0.27146 -0.26566 -0.24356 -0.20332 -0.19447 -0.04641 0.00005 0.03531 0.07063 0.09980 0.11089 0.12075 0.12719 0.13190 0.13947 0.14851 0.15136 0.15765 0.17836 0.18589 0.18770 0.19667 0.20159 0.20836 0.22249 0.22858 0.23889 0.26142 0.28191 0.28463 0.30497 0.31385 0.32651 0.33037 0.33381 0.35021 0.35492 0.37748 0.39065 0.40446 0.41450 0.41701 0.42356 0.44444 0.46791 0.48677 0.49195 0.49355 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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 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 H 1S|2S|13 H 1S|2S|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 1.13231 0.85939 0.95406 0.86758 1.13229 1.15387 1.18656 0.35066 0.36927 0.38964 1.13247 0.85921 0.97414 0.83210 1.17113 1.13445 1.09743 0.40258 0.37858 0.23613 1.15941 0.83093 0.84726 0.80283 1.05983 1.02792 0.97394 0.31331 0.34392 0.16857 1.17428 0.81410 0.72454 0.55637 0.84987 0.87574 0.91205 0.01572 0.01291 0.12026 1.17424 0.81420 0.72148 0.63413 0.88714 0.88452 0.91146 0.11497 0.13585 0.20042 1.17422 0.81418 0.72709 0.62773 0.86665 0.90783 0.92270 0.02392 0.15707 0.21960 1.17428 0.81400 0.73403 0.58864 0.88714 0.80373 0.93960 0.09192 0.01920 0.24152 1.17422 0.81420 0.72619 0.62815 0.87179 0.90417 0.91971 0.06353 0.16448 0.19483 1.17441 0.81414 0.75085 0.50280 0.90087 0.93736 0.76461 0.07045 0.06656 0.24548 1.17441 0.81417 0.75153 0.49481 0.91711 0.91761 0.76939 0.09955 0.00729 0.25198 1.17461 0.81376 0.81113 0.23472 0.83012 0.80249 0.82780 0.14688 0.17485 0.07080 0.51776 0.23425 0.51769 0.26424 0.52140 0.25291 0.51459 0.25306 0.51564 0.26609 0.51758 0.20307 0.51719 0.26942 0.51588 0.26503 0.52147 0.27072 0.52186 0.26988 0.50600 0.22152 0.51039 0.22039 0.47977 0.14730 -1.0183 -0.5898 -0.9127 1.4892 -59.3474 -64.4524 -70.2913 -0.4383 3.7127 3.0178 5.3496 0.2446 -5.5943 -0.4383 3.7127 3.0178 -39.1118 -17.0016 0.6534 -11.4284 -5.1008 -10.6465 3.9203 6.1451 0.9245 -9.7063 -1542.5137 -610.4115 -213.7841 48.2530 50.0087 29.9401 12.3584 -4.7071 0.6651 -309.5089 -370.2587 -126.7240 24.7138 3.8286 -11.4733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,6,5,4,7,11,3,1,2/CRV:1.3,2.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323608 0.000000 3.439109 3.054165 0.000000 3.543516 3.106428 2.497051 0.000000 3.610125 3.579702 3.879127 1.550138 0.000000 4.800998 4.557514 2.960555 1.548408 2.535851 0.000000 2.441577 2.489260 1.477841 1.552299 2.577229 2.548782 0.000000 5.096280 4.698293 5.044679 2.550348 1.547272 3.024440 3.940142 0.000000 5.953374 5.581017 4.422753 2.543635 2.870205 1.517813 3.901256 2.530384 0.000000 6.068486 5.632392 5.202356 2.885853 2.542007 2.535930 4.394137 1.518873 1.359544 0.000000 1.404718 1.252928 2.471219 2.534744 3.003884 3.907881 1.537069 4.388196 5.072227 5.248383 0.000000 4.010465 2.857099 2.726875 1.111306 2.164514 2.176262 2.164439 2.728976 2.880679 3.080921 2.756511 0.000000 3.676215 4.269788 4.206035 2.178681 1.108916 2.746545 2.854904 2.182957 3.107746 2.912737 3.429107 3.080383 0.000000 3.063632 3.012075 4.165584 2.205001 1.106986 3.508490 2.786079 2.181077 3.934107 3.481476 2.597947 2.552846 1.782458 0.000000 5.267618 4.769874 2.667446 2.184894 3.489525 1.105302 2.841651 3.946297 2.168926 3.338672 4.243226 2.451215 3.797858 4.354095 0.000000 4.760727 5.029102 3.151016 2.186247 2.911030 1.112348 2.693263 3.618623 2.162836 3.171474 4.144307 3.086453 2.685723 3.874109 1.760966 0.000000 2.419777 3.330603 2.105549 2.179363 2.825318 2.790793 1.104147 4.275444 4.136116 4.678708 2.151382 3.078634 2.655499 3.112819 3.231389 2.478441 0.000000 5.553429 5.432214 5.978302 3.501910 2.188455 3.934032 4.754085 1.108466 3.321990 2.161062 5.075064 3.788002 2.441400 2.583785 4.930083 4.334089 4.924851 0.000000 5.361108 4.511014 5.298858 2.936205 2.189477 3.632353 4.300403 1.110856 3.171994 2.160766 4.505799 2.683114 3.087950 2.433501 4.368331 4.417940 4.857278 1.769213 0.000000 6.940124 6.559042 5.076424 3.533340 3.961167 2.241427 4.777394 3.523734 1.099169 2.128359 6.049728 3.806529 4.102925 5.032075 2.511258 2.680420 4.957070 4.211524 4.110043 0.000000 7.117494 6.631159 6.262722 3.975610 3.536260 3.528162 5.492038 2.246581 2.130100 1.099037 6.311315 4.070764 3.844022 4.391024 4.227037 4.111435 5.762318 2.512761 2.673649 2.446196 0.000000 3.892835 2.839458 1.026957 2.782303 4.209522 3.364106 2.101739 5.206938 4.677744 5.380636 2.701306 2.582054 4.757981 4.407146 2.919976 3.828479 2.986881 6.212963 5.251289 5.317854 6.396012 0.000000 3.477326 3.484736 1.025162 3.409734 4.671680 3.816215 2.117121 5.946022 5.318954 6.136515 2.831454 3.721533 4.854509 4.872034 3.506205 3.782678 2.379689 6.821670 6.243874 5.925374 7.205583 1.701813 0.000000 0.997232 2.399896 4.205027 4.315786 4.264984 5.674705 3.308617 5.657265 6.764452 6.762778 1.974440 4.619188 4.423878 3.514413 6.126549 5.713466 3.408820 6.051047 5.783298 7.782778 7.779407 4.498189 4.206345 0.000000 1.9364666 0.6869258 0.5763646 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4087 LenP2D= 14481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.89D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.869735096724 -516.873642420816 -0.003907324092 -517.079951359472 -0.206308938655 -517.041992666270 0.037958693201 -517.155399996303 -0.113407330033 -517.164932641691 -0.009532645387 -517.165182778547 -0.000250136856 -517.165227775180 -0.000044996634 -517.165231407674 -0.000003632493 -517.165243354242 -0.000011946569 -517.165243438787 -0.000000084544 -517.165243552807 -0.000000114020 -517.165243586749 -0.000000033942 -517.165243591767 -0.000000005018 -517.165243592018 -0.000000000252 -517.165243592046 -0.000000000028 -517.165243592060 -0.000000000014 -517.165243592 17 5.153551893570e+02 -2.485515085584e+03 8.141148985813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00630371e-01 -2.32027850e-01 -3.59082966e-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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009719801 -0.005388080 -0.028894532 -0.011399405 -0.011734825 0.045087381 -0.006123664 0.013686674 0.001097909 0.006819099 -0.003609036 -0.004619820 0.003711866 -0.001129671 -0.001196240 0.001732508 0.002105366 0.004160069 0.005205138 0.001497907 0.002808615 -0.000019448 -0.001727170 -0.000390344 -0.001522445 0.006576020 -0.000989482 0.005265034 -0.008882440 0.000207391 0.020898076 0.009441252 -0.022950586 -0.002474698 0.000496410 0.006301121 0.000165027 0.001401244 -0.006742587 -0.006492504 -0.003685397 0.001762967 -0.004329697 0.006358053 -0.000390153 -0.004745266 0.004340837 -0.007240716 0.000428741 -0.001643235 -0.003972524 0.003134344 -0.007458496 -0.001921803 -0.000968013 -0.005579575 0.007607557 0.005187652 0.007127969 -0.000238083 0.008242193 -0.003465152 0.001518261 0.004284078 0.000652457 0.011873889 -0.007582904 0.009518369 -0.006637516 -0.009695911 -0.008899479 0.003759226 0.045087381 0.009155854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.174528270820 -517.174559017764 -0.000030746945 -517.174558046799 0.000000970966 -517.174559357453 -0.000001310655 -517.174559428925 -0.000000071472 -517.174559444978 -0.000000016053 -517.174559445581 -0.000000000603 -517.174559445613 -0.000000000032 -517.174559445621 -0.000000000008 -517.174559446 9 5.146211269896e+02 -2.465500540437e+03 8.046467023159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -18.814630 -18.768659 -13.988977 -10.034343 -9.948355 -9.904725 -9.893544 -9.891519 -9.890324 -9.889811 -9.888126 -1.017574 -0.937584 -0.821512 -0.751235 -0.686208 -0.664521 -0.634012 -0.562913 -0.550187 -0.515226 -0.478307 -0.448253 -0.439525 -0.431929 -0.417478 -0.406082 -0.386439 -0.378012 -0.355674 -0.353304 -0.342665 -0.330776 -0.328214 -0.321762 -0.281800 -0.279439 -0.273479 -0.264838 -0.240200 -0.203090 -0.192379 -0.056044 -0.006664 0.033211 0.064228 0.099851 0.107569 0.112439 0.125119 0.127422 0.133748 0.138460 0.145968 0.152580 0.167319 0.176387 0.182106 0.185292 0.195253 0.204714 0.215535 0.227307 0.234114 0.251192 0.273954 0.280538 0.299850 0.307611 0.319019 0.322980 0.325580 0.344190 0.355668 0.369427 0.384947 0.399476 0.410487 0.412358 0.420452 0.436385 0.457099 0.471854 0.477089 0.482787 0.501088 0.510094 0.521585 0.529950 0.581616 0.588429 0.603894 0.639630 0.646062 0.667624 0.690178 0.740529 0.759735 0.782644 0.809443 0.817087 0.847380 0.890644 0.912879 0.933622 0.944559 0.958597 0.984163 1.005149 1.031333 1.037620 1.066671 1.100254 1.108114 1.155320 1.178102 1.185896 1.217144 1.250027 1.334007 1.394448 1.435514 1.504782 1.644036 1.723380 22.374150 22.465936 22.555302 22.611250 22.639844 22.669205 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3.070380 3.036483 3.087178 2.809034 2.852585 2.604060 3.062330 2.959055 2.714664 2.665546 2.649489 2.696777 2.700484 2.787212 2.782012 3.113601 2.835417 3.146739 3.084667 4.672953 5.199837 57.408791 57.400748 57.406543 57.411769 57.401159 57.383624 57.389456 57.379511 80.072912 105.853886 105.841101 5.146211269896D+02 PT746.700S 2017-06-20T09:12:33.000+02:00 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.395632 -0.218218 -0.527923 -0.055843 -0.478413 -0.440979 -0.294060 -0.461276 -0.227511 -0.197864 0.112845 0.247987 0.218073 0.225688 0.232344 0.218270 0.279349 0.213393 0.219088 0.207807 0.208258 0.272481 0.269215 0.372922 0.00000 -9.90472 -9.89354 -9.89152 -9.89032 -9.88981 -9.88813 -1.01757 -0.93758 -0.82151 -0.75124 -0.68621 -0.66452 -0.63401 -0.56291 -0.55019 -0.51523 -0.47831 -0.44825 -0.43953 -0.43193 -0.41748 -0.40608 -0.38644 -0.37801 -0.35567 -0.35330 -0.34266 -0.33078 -0.32821 -0.32176 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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 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 H 1S|2S|13 H 1S|2S|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 1.13240 0.85933 0.95635 0.88878 1.12058 1.14859 1.16851 0.35872 0.38114 0.40150 1.13254 0.85915 0.97731 0.84722 1.16336 1.13094 1.08106 0.40978 0.38652 0.24906 1.15932 0.83113 0.83415 0.78433 1.11329 0.99776 0.96086 0.40467 0.31559 0.16929 1.17434 0.81411 0.72398 0.56737 0.83805 0.86827 0.90692 0.01503 0.00320 0.13567 1.17428 0.81422 0.72057 0.64875 0.88128 0.87715 0.90238 0.11986 0.13589 0.18600 1.17426 0.81420 0.72526 0.64589 0.85864 0.90337 0.91331 0.03144 0.16643 0.20870 1.17436 0.81404 0.73144 0.60461 0.87573 0.78951 0.93205 0.09021 0.01789 0.21418 1.17427 0.81423 0.72452 0.64711 0.86394 0.89491 0.91095 0.06633 0.16398 0.19209 1.17446 0.81418 0.75123 0.51770 0.89163 0.92716 0.75980 0.06707 0.05856 0.24776 1.17446 0.81420 0.75161 0.51187 0.90832 0.90626 0.76431 0.09900 0.00620 0.25619 1.17475 0.81375 0.81243 0.28090 0.80600 0.78733 0.80788 0.14953 0.16689 0.06481 0.51341 0.24995 0.51286 0.27707 0.51648 0.26272 0.51010 0.25114 0.50967 0.28668 0.51403 0.22697 0.51219 0.27732 0.50993 0.27456 0.51581 0.28350 0.51596 0.28175 0.49807 0.22006 0.50118 0.21686 0.47322 0.15393 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.415909 -0.236927 -0.570379 -0.046927 -0.460372 -0.441498 -0.243997 -0.452322 -0.209555 -0.192417 0.135728 0.236632 0.210074 0.220793 0.238761 0.203653 0.259002 0.210485 0.215506 0.200688 0.202298 0.281868 0.281962 0.372851 0.00000 -3.47515556e-01 6.33288472e-03 -3.88100034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8833 0.0161 -0.9865 1.3242 -60.5176 -62.6383 -70.7416 -1.8712 3.5975 2.3369 4.1149 1.9942 -6.1091 -1.8712 3.5975 2.3369 -34.4175 -7.5587 -0.2723 -15.1273 -3.4535 -9.4009 4.2354 8.3538 -0.7576 -8.7964 -1594.3883 -610.3912 -221.2014 45.3542 50.3055 12.3018 7.6356 -3.5627 0.5639 -310.6088 -382.6407 -132.2658 21.5972 7.2047 -16.5051 0 -517.1745594 7.967E-9 5.978E-5 3.0593005,1.4826455,-4.5419459,-1.3912007,2.6746226,1.7374303 C01 [X(C8H13N1O2)] -0.3475156 0.0063329 -0.3881 @ 0.000102512 0.000072609 0.000078530 -0.000002593 0.000001261 0.000170024 -0.000074180 0.000033650 0.000038104 0.000049966 -0.000084092 -0.000005818 -0.000009211 0.000052915 -0.000018852 0.000007419 0.000036553 -0.000000039 0.000133115 0.000095004 -0.000042891 0.000018399 0.000030530 0.000037515 0.000003796 -0.000043198 0.000006332 -0.000014222 0.000008737 0.000009357 -0.000165079 -0.000187822 -0.000267995 -0.000020882 0.000002616 0.000022067 0.000003583 0.000000744 -0.000009424 -0.000045916 -0.000009070 0.000027992 -0.000013037 0.000012406 -0.000007092 -0.000001281 0.000028312 -0.000011202 -0.000016402 -0.000023700 -0.000033526 0.000002980 -0.000017252 -0.000009776 0.000003433 -0.000024895 0.000030409 0.000003206 0.000038329 0.000004425 0.000022474 -0.000007418 0.000027341 0.000004454 -0.000012796 0.000021790 0.000012803 0.000009748 -0.000053934 -0.000005337 -0.000013170 -0.000013337 142.09109999999998 AuxInfo=1/0/N:10,9,8,6,5,4,7,11,3,1,2/CRV:1.3,2.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000090911 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,8,6,5,4,7,11,3,1,2/CRV:1.3,2.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5841.inp" -scrdir="/scratch/" chk=000090911-Freq.chk nprocshared=4 mem=3GB #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 000090911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000276 0.000067 0.042102 0.011244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.519891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 629.0581527504 136 316 136 42 42 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 24 24 24 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 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,6,5,4,7,11,3,1,2/CRV:1.3,2.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323608 0.000000 3.439109 3.054165 0.000000 3.543516 3.106428 2.497051 0.000000 3.610125 3.579702 3.879127 1.550138 0.000000 4.800998 4.557515 2.960555 1.548409 2.535852 0.000000 2.441577 2.489260 1.477841 1.552299 2.577229 2.548782 0.000000 5.096280 4.698293 5.044678 2.550348 1.547272 3.024440 3.940142 0.000000 5.953374 5.581017 4.422753 2.543635 2.870205 1.517813 3.901256 2.530384 0.000000 6.068485 5.632392 5.202355 2.885852 2.542007 2.535930 4.394136 1.518873 1.359544 0.000000 1.404718 1.252929 2.471219 2.534743 3.003884 3.907881 1.537068 4.388196 5.072226 5.248382 0.000000 4.010465 2.857099 2.726875 1.111306 2.164513 2.176263 2.164439 2.728976 2.880679 3.080921 2.756511 0.000000 3.676215 4.269789 4.206035 2.178681 1.108916 2.746545 2.854904 2.182957 3.107746 2.912736 3.429106 3.080383 0.000000 3.063632 3.012075 4.165583 2.205001 1.106986 3.508490 2.786079 2.181077 3.934107 3.481475 2.597946 2.552845 1.782458 0.000000 5.267618 4.769874 2.667447 2.184895 3.489525 1.105302 2.841652 3.946297 2.168926 3.338671 4.243226 2.451215 3.797858 4.354095 0.000000 4.760728 5.029103 3.151016 2.186248 2.911031 1.112347 2.693264 3.618623 2.162836 3.171474 4.144307 3.086453 2.685724 3.874109 1.760966 0.000000 2.419777 3.330603 2.105549 2.179363 2.825318 2.790793 1.104147 4.275444 4.136116 4.678708 2.151381 3.078634 2.655499 3.112819 3.231390 2.478441 0.000000 5.553428 5.432214 5.978301 3.501910 2.188455 3.934032 4.754084 1.108466 3.321990 2.161062 5.075063 3.788002 2.441399 2.583785 4.930082 4.334089 4.924850 0.000000 5.361108 4.511014 5.298858 2.936204 2.189477 3.632354 4.300403 1.110856 3.171993 2.160766 4.505799 2.683114 3.087950 2.433501 4.368332 4.417940 4.857278 1.769212 0.000000 6.940124 6.559042 5.076423 3.533340 3.961167 2.241426 4.777395 3.523734 1.099169 2.128360 6.049728 3.806529 4.102924 5.032075 2.511258 2.680419 4.957070 4.211524 4.110044 0.000000 7.117494 6.631160 6.262722 3.975610 3.536261 3.528163 5.492039 2.246581 2.130101 1.099038 6.311316 4.070765 3.844022 4.391025 4.227037 4.111435 5.762318 2.512761 2.673649 2.446197 0.000000 3.892835 2.839458 1.026957 2.782304 4.209523 3.364106 2.101740 5.206939 4.677745 5.380636 2.701306 2.582055 4.757982 4.407146 2.919977 3.828479 2.986881 6.212963 5.251289 5.317854 6.396013 0.000000 3.477327 3.484736 1.025162 3.409734 4.671681 3.816215 2.117122 5.946022 5.318954 6.136515 2.831454 3.721533 4.854510 4.872034 3.506205 3.782679 2.379689 6.821670 6.243874 5.925374 7.205584 1.701813 0.000000 0.997231 2.399896 4.205027 4.315786 4.264984 5.674706 3.308617 5.657265 6.764452 6.762777 1.974440 4.619188 4.423878 3.514413 6.126550 5.713467 3.408820 6.051046 5.783298 7.782778 7.779407 4.498189 4.206346 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,9,8,6,5,4,7,11,3,1,2/CRV:1.3,2.3,8.3,11.1/rA:24OO1NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s8s9;s1s2s7;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9364667 0.6869258 0.5763646 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= 4278 NPrTT= 21591 LenC2= 4087 LenP2D= 14481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.89D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.888648999278 -516.858955373699 0.029693625579 -517.068226384351 -0.209271010652 -516.955445665721 0.112780718630 -517.145348255432 -0.189902589711 -517.174138572607 -0.028790317175 -517.174432813258 -0.000294240651 -517.174540059899 -0.000107246641 -517.174548010358 -0.000007950460 -517.174549653741 -0.000001643382 -517.174559115531 -0.000009461790 -517.174559298871 -0.000000183340 -517.174559262487 0.000000036384 -517.174559315286 -0.000000052799 -517.174559322481 -0.000000007195 -517.174559322691 -0.000000000210 -517.174559322696 -0.000000000005 -517.174559322706 -0.000000000010 -517.174559323 18 5.146211146177e+02 -2.465500524845e+03 8.046466981540e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691263. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.54D+02 7.33D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 5.99D+01 3.08D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 1.77D-01 6.71D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 8.35D-05 9.32D-04. 37 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 7.63D-09 1.34D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 6.02D-13 1.38D-07. 1 vectors produced by pass 6 Test12= 5.26D-15 1.33D-09 XBig12= 2.73D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.337 1.298 103.800 3.366 -2.523 76.767 143.419 0.142 187.740 6.588 -11.513 155.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.900S 2017-06-20T09:16:02.000+02:00 -18.81463 -18.76866 -13.98898 -10.03434 -9.94836 -9.90473 -9.89355 -9.89152 -9.89032 -9.88981 -9.88813 -1.01757 -0.93758 -0.82151 -0.75123 -0.68621 -0.66452 -0.63401 -0.56291 -0.55019 -0.51523 -0.47831 -0.44825 -0.43952 -0.43193 -0.41748 -0.40608 -0.38644 -0.37801 -0.35567 -0.35330 -0.34266 -0.33078 -0.32821 -0.32176 -0.28180 -0.27944 -0.27348 -0.26484 -0.24020 -0.20309 -0.19238 -0.05605 -0.00666 0.03321 0.06423 0.09985 0.10757 0.11244 0.12512 0.12742 0.13375 0.13846 0.14597 0.15258 0.16732 0.17638 0.18210 0.18529 0.19525 0.20471 0.21553 0.22731 0.23411 0.25119 0.27395 0.28054 0.29985 0.30761 0.31902 0.32298 0.32558 0.34419 0.35567 0.36942 0.38495 0.39947 0.41049 0.41236 0.42045 0.43638 0.45710 0.47185 0.47709 0.48278 0.50108 0.51010 0.52158 0.52995 0.58162 0.58843 0.60389 0.63963 0.64606 0.66762 0.69018 0.74053 0.75974 0.78265 0.80944 0.81709 0.84738 0.89064 0.91287 0.93362 0.94456 0.95859 0.98416 1.00515 1.03134 1.03762 1.06667 1.10025 1.10811 1.15532 1.17810 1.18590 1.21714 1.25003 1.33401 1.39445 1.43552 1.50478 1.64403 1.72338 22.37415 22.46594 22.55530 22.61125 22.63984 22.66921 22.68174 22.72783 31.47172 41.45452 41.54241 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.415901 -0.236927 -0.570369 -0.046944 -0.460377 -0.441500 -0.244010 -0.452365 -0.209559 -0.192393 0.135724 0.236638 0.210080 0.220798 0.238768 0.203655 0.259021 0.210494 0.215514 0.200690 0.202292 0.281866 0.281958 0.372848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.043052 -0.236927 -0.006545 0.189694 -0.029499 0.000923 0.015011 -0.026357 -0.008869 0.009898 0.135724 0.00000 -3.49067841e-01 -3.82387488e-03 -3.86735597e-01 1.05337098e+02 1.29779760e+00 1.03800246e+02 3.36639846e+00 -2.52294482e+00 7.67670690e+01 -12.6620 -0.0008 -0.0007 -0.0004 10.4212 17.3720 30.1901 54.8052 95.6442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9418 54.7610 95.6063 125.5627 180.0805 233.4015 244.2821 285.3669 333.3620 370.3092 381.1414 415.5274 494.5262 527.1377 602.6163 617.6064 653.5074 658.8267 712.4662 744.1757 814.7521 847.9143 880.0427 916.6406 939.7463 956.9166 971.7761 1004.3182 1036.7371 1052.9063 1072.5170 1097.9714 1118.7538 1133.1179 1141.5114 1195.7337 1223.0781 1231.3550 1256.0598 1285.2915 1304.7959 1325.8930 1335.4023 1336.4558 1358.1164 1364.8231 1381.0619 1453.3763 1459.2200 1468.9426 1639.4243 1649.0601 1674.6534 2946.3929 2955.2921 2967.7244 2977.4904 3007.4219 3034.7042 3038.6186 3048.6703 3090.9212 3123.7130 3443.5142 3487.5679 3573.2943 7.7040 3.6249 3.2712 3.9243 1.9334 3.3561 3.8439 1.3450 3.1189 3.1075 2.4662 2.0620 3.9295 3.5244 3.3398 1.2460 1.3157 1.5400 3.2889 2.4074 1.7915 5.0513 2.9139 1.7423 2.7157 2.2394 1.2152 2.1628 2.1354 2.2778 1.6153 2.3584 2.5153 1.1367 1.3735 1.2248 1.4714 1.3266 1.3345 1.4090 1.4127 1.5439 1.5856 1.4174 1.4862 1.4330 1.5697 1.0934 1.0781 1.0980 1.1044 7.4926 6.4284 1.0698 1.0629 1.0745 1.0692 1.0935 1.0975 1.0939 1.0876 1.0838 1.0994 1.0447 1.0638 1.0977 0.0026 0.0064 0.0176 0.0365 0.0369 0.1077 0.1351 0.0645 0.2042 0.2511 0.2111 0.2098 0.5662 0.5770 0.7146 0.2800 0.3311 0.3938 0.9836 0.7855 0.7007 2.1397 1.3296 0.8625 1.4131 1.2082 0.6761 1.2853 1.3523 1.4878 1.0947 1.6751 1.8549 0.8599 1.0545 1.0317 1.2968 1.1851 1.2405 1.3714 1.4171 1.5992 1.6659 1.4916 1.6151 1.5727 1.7640 1.3608 1.3525 1.3959 1.7490 12.0049 10.6220 5.4719 5.4693 5.5755 5.5846 5.8274 5.9551 5.9507 5.9556 6.1006 6.3202 7.2990 7.6232 8.2580 2.3573 0.2563 0.4004 0.2005 0.4930 2.7743 6.5660 42.1514 11.6584 5.8361 3.4447 0.1044 2.2571 23.2449 2.1870 166.0398 79.8354 174.7708 33.2940 9.4585 3.2858 10.7906 20.9359 7.1601 18.4399 3.8277 0.2358 43.3607 189.1799 15.8847 4.6248 5.8479 8.5481 5.8806 5.2640 5.6375 0.1729 0.3063 4.6352 22.0185 1.7094 7.2802 3.7809 3.1010 7.9424 0.7351 0.4796 3.2068 19.5041 5.8069 59.9569 176.4269 6.1121 22.5573 39.9142 10.6941 31.1019 41.5045 28.4102 21.4999 40.4455 9.6670 70.1267 2.4602 13.0936 4.1325 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.38 -0.32 -0.06 -0.27 0.25 0.01 0.03 0.05 0.17 -0.02 0.02 0.02 -0.06 0.02 -0.02 -0.01 0.00 0.01 -0.03 0.08 0.07 -0.05 -0.02 -0.08 -0.01 -0.03 -0.05 -0.02 -0.04 -0.09 -0.01 0.04 0.01 0.01 0.00 0.02 -0.10 0.03 -0.02 -0.06 0.02 -0.01 0.03 -0.01 0.04 -0.04 0.03 0.02 -0.03 0.15 0.08 -0.09 -0.02 -0.11 -0.01 -0.04 -0.08 0.01 -0.04 -0.07 -0.02 -0.07 -0.14 0.00 -0.05 0.17 0.05 0.11 0.20 0.43 -0.39 -0.11 -0.03 -0.10 0.12 0.03 0.12 0.09 0.01 0.01 -0.16 -0.01 -0.03 -0.05 0.03 0.03 -0.20 0.00 0.02 0.12 0.00 -0.03 -0.07 0.00 -0.03 -0.17 -0.01 0.01 0.20 -0.02 -0.01 0.07 0.00 0.01 0.05 -0.05 -0.15 -0.05 0.10 0.18 -0.18 0.02 0.00 -0.35 -0.05 -0.03 0.18 0.08 0.11 0.13 -0.02 -0.12 -0.07 0.05 0.06 -0.28 -0.06 -0.20 -0.23 -0.02 0.03 0.37 -0.03 -0.02 0.15 0.01 0.09 -0.16 0.01 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