Gaussian 09 GINC-KIMIK2072 CBGUSER 000271971 EM64L-G09RevD.01 15-Mar-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 114.081 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8426.inp" -scrdir="/scratch/" chk=000271971.chk nprocshared=4 mem=3GB #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 000271971 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 8 24 6 7 9 4 5 8 10 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 1.445 0.9739 1.5016 1.5011 1.4943 1.5385 1.5384 1.5377 1.1199 1.536 1.1068 1.1074 1.5378 1.1084 1.1045 1.1116 1.1111 1.1112 1.1117 1.1042 1.1024 1.1017 1.0996 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 2 2 2 4 4 15 2 2 2 5 5 17 1 1 1 3 3 19 2 2 2 21 21 22 1 2 2 2 3 3 3 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 9 9 9 24 7 9 9 5 8 10 8 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 5 17 18 17 18 18 3 19 20 19 20 20 21 22 23 22 23 23 110.0667 110.9153 110.143 110.0861 109.5275 111.0398 108.709 110.5038 109.5865 107.4248 110.875 109.6715 110.1509 110.1024 109.3805 106.5669 110.5956 109.9165 110.8586 109.1561 109.5171 106.7062 109.7695 107.6451 112.9361 109.4131 110.0225 106.9431 109.8769 112.9285 107.654 109.9152 109.3568 106.9963 104.5144 108.1118 109.3248 112.1117 112.8344 109.6989 108.9897 115.1089 108.8987 108.394 106.7998 108.3362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 19 20 4 15 16 4 15 16 5 17 18 5 17 18 21 22 23 21 22 23 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 19 20 1 19 20 1 19 20 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 172.1914 -68.22 51.155 -59.9376 -178.9473 63.2348 177.9361 58.9263 -58.8915 60.1434 -62.9641 179.1511 -177.6971 59.1954 -58.6894 -176.7753 61.2326 -60.6144 60.6093 -61.3829 176.7701 -55.9595 -177.761 65.2555 -178.2775 59.9211 -57.0624 63.7524 -58.049 -175.0325 55.9356 -64.6618 177.6117 178.5729 57.9755 -59.751 -63.2366 176.166 58.4395 -77.1753 165.9656 41.5041 161.0752 44.216 -80.2455 41.571 -75.2881 160.2504 57.8771 175.7937 -66.9939 179.426 -62.6575 54.555 -63.7907 54.1258 171.3383 -58.0911 66.7705 -176.0483 62.9585 -172.18 -54.9988 179.4455 -55.6929 61.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 3570 NPrTT= 17625 LenC2= 3466 LenP2D= 12433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.32D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00349 0.00445 0.00488 0.00504 0.00745 0.01352 0.02104 0.02681 0.03805 0.04233 0.04406 0.04538 0.04859 0.04986 0.05265 0.05450 0.05819 0.06018 0.06236 0.06840 0.07140 0.07236 0.07940 0.07995 0.08685 0.08861 0.09020 0.09326 0.11551 0.12347 0.13521 0.13640 0.15549 0.15685 0.15934 0.16013 0.16066 0.16827 0.18580 0.19998 0.22952 0.26094 0.27535 0.27936 0.28720 0.29272 0.29912 0.31670 0.31857 0.32046 0.32424 0.32476 0.32533 0.32729 0.32809 0.32904 0.33068 0.33201 0.33253 0.33482 0.33525 0.33642 0.34036 0.42565 0.52226 RFO step: Lambda=-2.50540762D-08. 1 2 0.00021500 0.00000007 0.00000018 0.00000017 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 A44 A45 A46 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 2.78714 1.87000 2.80461 2.80012 2.78734 2.92236 2.92543 2.89581 2.09962 2.90956 2.08760 2.09518 2.91452 2.09455 2.09482 2.09116 2.12422 2.12507 2.09136 2.10238 2.10362 2.08857 2.11828 2.08823 1.91063 1.94755 1.95632 1.95535 1.91105 1.95619 1.88956 1.94018 1.89188 1.87287 1.93605 1.91616 1.90480 1.92431 1.89924 1.88230 1.93338 1.91346 1.93103 1.89598 1.90770 1.88121 1.93976 1.88875 1.93798 1.92100 1.90534 1.86969 1.93907 1.94120 1.89012 1.90142 1.92037 1.87044 1.87583 1.92872 1.93190 1.91706 1.91634 1.89410 1.91652 1.97798 1.91487 1.88350 1.88557 1.88284 3.13180 -1.05969 1.03914 -1.02031 -3.13156 1.10426 3.05360 0.94236 -1.10501 1.02210 -1.09921 3.13303 -3.05129 1.11059 -0.94036 -3.07452 1.10101 -1.00463 1.00362 -1.10404 3.07351 -0.94745 -3.07860 1.14493 -3.10893 1.04310 -1.01655 1.11194 -1.01921 -3.07887 0.94803 -1.14419 3.06650 3.11889 1.02667 -1.04583 -1.10991 3.08105 1.00855 -1.08732 3.09677 1.01520 3.05076 0.95167 -1.12990 0.98488 -1.11421 3.08740 0.98646 3.07865 -1.15703 3.11286 -1.07814 0.96937 -1.10923 0.98296 3.03047 -0.98979 1.15462 -3.08281 1.11287 -3.02591 -0.98016 -3.12194 -0.97753 1.06822 0.00005 0.00002 0.00003 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00005 0.00012 0.00012 0.00010 0.00006 -0.00011 0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00010 -0.00017 -0.00012 -0.00016 0.00003 -0.00005 0.00000 0.00013 0.00001 -0.00013 0.00003 0.00000 -0.00006 0.00002 -0.00008 0.00009 -0.00001 0.00003 0.00003 0.00002 -0.00004 -0.00002 -0.00005 0.00001 -0.00011 0.00004 0.00004 0.00008 0.00002 -0.00013 0.00001 0.00001 0.00001 0.00008 -0.00010 -0.00001 -0.00005 0.00007 0.00012 -0.00004 -0.00002 -0.00012 -0.00002 0.00004 0.00009 0.00003 0.00042 0.00044 0.00036 -0.00016 -0.00018 -0.00022 0.00029 0.00027 0.00022 0.00021 0.00027 0.00024 -0.00022 -0.00016 -0.00018 -0.00018 -0.00014 -0.00009 0.00027 0.00032 0.00036 0.00007 0.00003 -0.00005 -0.00008 -0.00012 -0.00020 0.00011 0.00006 -0.00001 -0.00009 -0.00013 -0.00014 -0.00005 -0.00009 -0.00010 -0.00012 -0.00016 -0.00017 0.00016 0.00018 0.00011 0.00006 0.00009 0.00001 0.00005 0.00007 0.00000 0.00007 0.00007 0.00022 0.00010 0.00011 0.00025 0.00017 0.00017 0.00032 -0.00011 -0.00025 -0.00014 -0.00007 -0.00021 -0.00010 -0.00011 -0.00025 -0.00014 0.00012 0.00000 0.00007 0.00008 0.00008 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00003 0.00000 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00016 -0.00004 -0.00006 0.00000 0.00005 0.00003 0.00001 0.00005 0.00003 0.00003 -0.00008 -0.00001 -0.00004 0.00005 0.00000 -0.00008 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00009 -0.00018 0.00002 -0.00003 0.00004 0.00005 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00030 0.00022 0.00018 -0.00002 -0.00005 -0.00002 0.00004 0.00002 0.00004 -0.00009 -0.00012 -0.00011 -0.00017 -0.00020 -0.00019 0.00005 0.00006 0.00005 0.00015 0.00015 0.00014 -0.00007 -0.00008 -0.00006 0.00000 0.00000 0.00002 -0.00014 -0.00014 -0.00012 0.00005 0.00009 0.00010 -0.00005 -0.00001 0.00000 0.00013 0.00017 0.00018 -0.00004 0.00014 0.00006 0.00005 0.00024 0.00016 -0.00002 0.00016 0.00009 0.00012 0.00015 0.00017 0.00006 0.00008 0.00011 0.00012 0.00015 0.00018 0.00002 0.00005 0.00005 0.00004 0.00007 0.00007 -0.00005 -0.00002 -0.00002 0.00016 0.00005 0.00019 0.00019 0.00019 0.00005 -0.00009 0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00004 0.00005 -0.00003 -0.00015 -0.00023 -0.00015 -0.00016 -0.00001 -0.00010 -0.00004 0.00011 0.00000 0.00003 -0.00001 -0.00006 -0.00005 0.00007 -0.00006 0.00010 0.00004 0.00006 0.00006 -0.00006 -0.00005 -0.00006 -0.00001 0.00001 -0.00019 0.00004 0.00006 0.00010 0.00001 -0.00011 -0.00002 0.00003 0.00001 0.00007 -0.00001 -0.00019 -0.00003 0.00004 0.00016 0.00002 -0.00005 -0.00008 -0.00003 0.00003 0.00011 0.00003 0.00072 0.00066 0.00054 -0.00018 -0.00023 -0.00024 0.00033 0.00029 0.00027 0.00011 0.00014 0.00013 -0.00039 -0.00036 -0.00038 -0.00013 -0.00008 -0.00004 0.00042 0.00047 0.00051 -0.00001 -0.00005 -0.00011 -0.00007 -0.00012 -0.00018 -0.00003 -0.00007 -0.00014 -0.00005 -0.00004 -0.00004 -0.00010 -0.00009 -0.00010 0.00001 0.00002 0.00001 0.00011 0.00032 0.00017 0.00012 0.00032 0.00017 0.00003 0.00023 0.00009 0.00019 0.00022 0.00039 0.00016 0.00019 0.00036 0.00029 0.00032 0.00050 -0.00009 -0.00020 -0.00009 -0.00003 -0.00014 -0.00002 -0.00016 -0.00027 -0.00015 2.78730 1.87005 2.80480 2.80031 2.78753 2.92241 2.92534 2.89583 2.09963 2.90951 2.08757 2.09517 2.91451 2.09456 2.09483 2.09113 2.12422 2.12510 2.09133 2.10237 2.10364 2.08853 2.11834 2.08820 1.91048 1.94732 1.95617 1.95520 1.91104 1.95610 1.88953 1.94029 1.89188 1.87290 1.93604 1.91610 1.90474 1.92438 1.89919 1.88240 1.93342 1.91352 1.93109 1.89592 1.90765 1.88115 1.93976 1.88876 1.93780 1.92104 1.90540 1.86979 1.93908 1.94109 1.89010 1.90145 1.92039 1.87052 1.87582 1.92854 1.93187 1.91711 1.91650 1.89412 1.91647 1.97790 1.91485 1.88354 1.88568 1.88287 3.13252 -1.05903 1.03969 -1.02049 -3.13178 1.10402 3.05393 0.94264 -1.10474 1.02221 -1.09906 3.13315 -3.05168 1.11023 -0.94074 -3.07465 1.10092 -1.00467 1.00404 -1.10357 3.07402 -0.94745 -3.07865 1.14482 -3.10900 1.04298 -1.01673 1.11191 -1.01929 -3.07900 0.94799 -1.14423 3.06645 3.11879 1.02657 -1.04593 -1.10990 3.08107 1.00856 -1.08721 3.09709 1.01537 3.05088 0.95199 -1.12973 0.98491 -1.11398 3.08749 0.98665 3.07886 -1.15664 3.11302 -1.07795 0.96973 -1.10893 0.98328 3.03096 -0.98988 1.15442 -3.08290 1.11284 -3.02605 -0.98019 -3.12209 -0.97780 1.06807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.000874 0.000215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.002727e-08 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 8 24 6 7 9 4 5 8 10 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 1.4749 0.9896 1.4841 1.4818 1.475 1.5464 1.5481 1.5324 1.1111 1.5397 1.1047 1.1087 1.5423 1.1084 1.1085 1.1066 1.1241 1.1245 1.1067 1.1125 1.1132 1.1052 1.1209 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 7 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 2 2 2 4 4 15 2 2 2 5 5 17 1 1 1 3 3 19 2 2 2 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 24 24 24 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 19 20 4 15 16 4 15 16 5 17 18 5 17 18 21 22 23 21 22 23 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 19 20 1 19 20 1 19 20 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 179.4387 -60.716 59.5386 -58.4596 -179.4251 63.2695 174.9584 53.993 -63.3124 58.5621 -62.98 179.5092 -174.8259 63.6321 -53.8787 -176.157 63.0831 -57.561 57.5033 -63.2566 176.0993 -54.2847 -176.3908 65.5998 -178.1285 59.7653 -58.2441 63.7095 -58.3967 -176.4061 54.3183 -65.5573 175.6972 178.6992 58.8236 -59.9218 -63.5931 176.5313 57.7858 -62.2988 177.4318 58.1668 174.7959 54.5265 -64.7385 56.4296 -63.8398 176.8952 56.5202 176.3935 -66.2929 178.3539 -61.7729 55.5407 -63.5539 56.3193 173.6329 -56.7106 66.1549 -176.6322 63.7625 -173.372 -56.1592 -178.8739 -56.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,8,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.189040 0.000000 2.359286 2.936357 0.000000 3.023287 2.484828 1.538509 0.000000 3.714007 2.487542 1.538403 2.513160 0.000000 4.374742 1.501552 2.531924 1.536050 2.931343 0.000000 4.868663 1.501136 2.528990 2.926292 1.537771 2.473337 0.000000 1.444979 4.342645 1.537701 2.535789 2.527530 3.898197 3.891720 0.000000 6.549434 1.494295 4.328214 3.813204 3.814967 2.456200 2.455007 5.792936 0.000000 2.420363 3.351796 1.119872 2.174034 2.185377 2.795849 2.800592 2.156379 4.530334 0.000000 2.715677 3.448452 2.176818 1.106827 3.477165 2.180181 3.928422 2.777369 4.627758 2.489095 0.000000 3.476984 2.756654 2.183428 1.107448 2.801207 2.171375 3.350478 2.762104 4.118125 3.098081 1.774969 0.000000 4.119446 2.749967 2.181049 2.793072 1.108404 3.344402 2.170695 2.755647 4.111435 3.105437 3.805942 2.624795 0.000000 3.942658 3.443606 2.190114 3.484382 1.104493 3.934657 2.172443 2.782850 4.619258 2.522133 4.334555 3.817356 1.775473 0.000000 5.087787 2.121830 3.491768 2.174882 3.921012 1.111588 3.419978 4.702834 2.663296 3.816672 2.530601 2.464435 4.140265 4.971171 0.000000 4.473228 2.188494 2.838653 2.182353 3.388719 1.111087 2.797144 4.253453 2.744093 2.643757 2.487437 3.090954 4.066466 4.216027 1.786056 0.000000 4.988025 2.188136 2.831533 3.379445 2.182586 2.794826 1.111220 4.242855 2.744966 2.644273 4.202008 4.067351 3.090899 2.484302 3.800665 2.661537 0.000000 5.806023 2.121642 3.489582 3.917811 2.175716 3.420241 1.111661 4.695712 2.660054 3.823036 4.967550 4.150279 2.467623 2.513576 4.229689 3.801661 1.786835 0.000000 2.073470 4.922537 2.205008 3.498164 2.687171 4.716941 4.159717 1.104211 6.340345 2.621277 3.838827 3.713233 2.926417 2.491404 5.613844 5.011944 4.444905 4.803866 0.000000 2.087438 4.563723 2.212542 2.692307 2.980637 4.156465 4.345562 1.102357 6.053813 3.084005 2.937553 2.467329 2.793204 3.396640 4.777097 4.736102 4.911751 5.059282 1.804183 0.000000 7.249493 2.125575 4.932109 4.604705 4.094973 3.409001 2.690777 6.335766 1.101707 5.208638 5.523998 4.775761 4.254318 4.768486 3.652402 3.767821 3.081836 2.416904 6.753134 6.558462 0.000000 6.734461 2.199212 4.606670 4.220003 4.223103 2.787124 2.786952 6.135973 1.099603 4.538005 4.902487 4.757834 4.753558 4.898073 3.091556 2.616825 2.618806 3.088897 6.648879 6.560747 1.785335 0.000000 7.020109 2.124568 4.932519 4.093820 4.606185 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6PZ 10 H 1S 2S 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|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 0.85953 0.94290 0.90585 1.01361 1.23100 1.21142 0.22866 0.45769 0.46399 1.15955 0.83073 0.84292 0.77003 0.88475 0.88971 1.19156 0.05303 0.04949 0.39442 1.17432 0.81412 0.72684 0.53288 0.85594 0.86475 0.90188 -0.00937 -0.00878 0.13860 1.17427 0.81418 0.72393 0.62757 0.87265 0.89100 0.90525 0.07291 0.16550 0.17127 1.17427 0.81418 0.72212 0.63947 0.86518 0.88983 0.91341 0.07910 0.16906 0.18760 1.17436 0.81418 0.73107 0.63343 0.86437 0.84141 0.91606 0.07676 0.12516 0.22237 1.17436 0.81419 0.73149 0.63011 0.88927 0.82916 0.90244 0.10305 0.10809 0.20767 1.17442 0.81415 0.74717 0.62977 0.84987 0.85827 0.87911 0.12018 0.15941 0.17043 1.17429 0.81429 0.73630 0.67753 0.80614 0.94463 0.92928 0.10190 0.22845 0.21512 0.50847 0.27053 0.51148 0.26752 0.51259 0.29184 0.51177 0.28207 0.51527 0.29070 0.51496 0.27419 0.51428 0.30060 0.51438 0.30273 0.51513 0.27510 0.52035 0.28427 0.52011 0.28710 0.51480 0.26177 0.51601 0.28861 0.51466 0.26068 0.49974 0.16151 -0.6726 -0.7541 -0.3835 1.0808 -48.6245 -55.6875 -59.2315 2.1783 6.5535 -0.8864 5.8900 -1.1730 -4.7170 2.1783 6.5535 -0.8864 -46.7583 3.8232 -3.4565 1.0545 -1.0315 -14.1464 -2.6850 1.2736 -2.6444 1.9463 -1203.9425 -386.5005 -135.4928 -26.2223 34.6266 -14.2135 -2.1091 6.1166 1.3660 -307.4574 -292.9602 -89.9584 -6.2835 -7.1321 -4.2614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,8,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204231 0.000000 2.425095 2.949451 0.000000 2.948732 2.494291 1.546445 0.000000 3.811933 2.493939 1.548071 2.527034 0.000000 4.359178 1.484137 2.542245 1.539670 2.928387 0.000000 4.967311 1.481759 2.543403 2.927559 1.542297 2.452837 0.000000 1.474891 4.362291 1.532397 2.553713 2.541202 3.912622 3.905859 0.000000 6.584583 1.474998 4.349569 3.817029 3.816849 2.454521 2.451750 5.809308 0.000000 2.602130 3.338887 1.111072 2.168625 2.171786 2.795231 2.796492 2.143775 4.549868 0.000000 2.600669 3.449210 2.183707 1.104710 3.489594 2.183722 3.924858 2.800520 4.629390 2.488171 0.000000 3.328246 2.764229 2.178281 1.108720 2.802133 2.168212 3.337425 2.779932 4.097589 3.084713 1.788971 0.000000 4.147327 2.763070 2.185885 2.809347 1.108389 3.340468 2.167833 2.776108 4.094810 3.091378 3.824141 2.628897 0.000000 4.114519 3.444109 2.198906 3.499131 1.108531 3.927962 2.176663 2.800496 4.620289 2.502654 4.347413 3.826500 1.791081 0.000000 5.020021 2.110472 3.503270 2.182713 3.924131 1.106593 3.397269 4.726504 2.640218 3.811955 2.536470 2.481228 4.149288 4.969953 0.000000 4.507724 2.159642 2.835071 2.184193 3.366142 1.124088 2.759957 4.251733 2.765086 2.626418 2.491143 3.095168 4.050380 4.179246 1.794628 0.000000 5.123787 2.160229 2.831200 3.361574 2.183881 2.759979 1.124541 4.239710 2.767568 2.622141 4.172837 4.044897 3.093226 2.480284 3.758120 2.590209 0.000000 5.909946 2.109497 3.504842 3.924900 2.184645 3.398566 1.106702 4.717001 2.637444 3.812940 4.968025 4.148432 2.479038 2.522239 4.207852 3.757620 1.795582 0.000000 2.136054 4.961798 2.177883 3.514495 2.742484 4.715094 4.189512 1.112531 6.368208 2.502295 3.825347 3.785455 3.058569 2.538893 5.631382 4.944880 4.410959 4.866450 0.000000 2.138842 4.527290 2.177841 2.787700 2.825486 4.203458 4.229820 1.113190 6.001955 3.075482 3.135441 2.551366 2.603229 3.211898 4.873094 4.787973 4.807732 4.912719 1.806609 0.000000 7.289537 2.121797 4.947748 4.609866 4.089689 3.409202 2.686862 6.345873 1.105224 5.219951 5.527385 4.756277 4.229437 4.761645 3.642263 3.782130 3.112772 2.392398 6.792889 6.458191 0.000000 6.829687 2.177549 4.646635 4.238564 4.240247 2.793689 2.792549 6.171000 1.120948 4.575340 4.916123 4.757892 4.756829 4.908613 3.066499 2.634115 2.638391 3.065303 6.662570 6.543536 1.800083 0.000000 6.999650 2.120468 4.946518 4.089035 4.608068 2.688267 3.405489 6.348212 1.105042 5.219060 4.773714 4.232592 4.752321 5.519113 2.394335 3.109075 3.783723 3.638981 7.039061 6.444656 1.788543 1.799504 0.000000 0.989561 6.103412 3.296078 3.841719 4.552004 5.302203 5.823455 2.031630 7.512116 3.519040 3.474578 4.052335 4.763067 4.742233 5.920596 5.492940 6.019047 6.708133 2.412676 2.408569 8.179604 7.795455 7.916444 0.000000 3.7839495 0.8756613 0.7517990 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= 119 119 119 119 119 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 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= 3570 NPrTT= 17625 LenC2= 3462 LenP2D= 12429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.33D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.935456728550 -404.985767152366 -0.050310423816 -405.140268899604 -0.154501747238 -405.143693067774 -0.003424168170 -405.146477727176 -0.002784659401 -405.146525099429 -0.000047372253 -405.146531127088 -0.000006027659 -405.146614018940 -0.000082891852 -405.146614174109 -0.000000155170 -405.146614205440 -0.000000031331 -405.146614251560 -0.000000046119 -405.146614252112 -0.000000000552 -405.146614252179 -0.000000000067 -405.146614252168 0.000000000010 -405.146614252 14 4.032041263854e+02 -1.923518223607e+03 6.254441489979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27423466. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64612007e-01 -2.96696321e-01 -1.50872976e-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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003691466 0.015727257 0.014124569 0.004976306 0.001529492 0.017509129 -0.004512286 -0.006505890 -0.006163551 -0.001977197 0.006792336 0.002790540 0.002740409 -0.002120151 0.001066039 0.002670040 -0.000515074 -0.014421257 0.003383062 -0.000923127 -0.014957794 0.003857173 -0.000574187 0.008636326 -0.004453658 -0.001701387 -0.017547533 -0.000845687 -0.001952192 -0.006426269 0.000201427 -0.000185505 0.001206705 0.001556693 -0.002269322 -0.000419004 0.001012380 0.001267849 -0.000072708 -0.001088081 -0.001725432 0.002294302 0.000008821 -0.002367924 0.001479999 0.000723006 -0.002062483 0.005917547 -0.000140684 0.002861809 0.005617395 -0.000417938 0.002580876 0.001126438 0.004273900 -0.007473686 -0.002261327 0.005635621 -0.002357997 -0.007267953 0.001121892 -0.002674351 0.000244738 -0.001320482 0.000656157 0.011025166 0.000386917 0.002715529 -0.000099581 -0.014100168 0.001277403 -0.003401918 0.017547533 0.005917720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.151362209387 -405.151379865051 -0.000017655664 -405.151379721879 0.000000143172 -405.151380123593 -0.000000401714 -405.151380132281 -0.000000008688 -405.151380133179 -0.000000000899 -405.151380133190 -0.000000000010 -405.151380133190 0.000000000000 -405.151380133 8 4.030622830786e+02 -1.921244040706e+03 6.243695678454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27423041. IVT= 63238 IEndB= 63238 NGot= 402653184 MDV= 376232517 LenX= 376232517 LenY= 376217676 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= 7260 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 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 -18.752946 -13.978044 -9.936896 -9.910293 -9.906039 -9.902516 -9.892901 -9.887036 -9.876251 -0.917488 -0.831047 -0.724924 -0.670123 -0.639205 -0.584434 -0.554417 -0.521895 -0.485287 -0.447369 -0.423692 -0.404636 -0.399968 -0.390822 -0.369683 -0.358704 -0.341536 -0.334052 -0.329616 -0.306150 -0.293923 -0.287791 -0.268972 -0.264275 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|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 1.13236 0.85949 0.94441 0.91973 0.99929 1.15790 1.27556 0.23391 0.43557 0.50138 1.15941 0.83089 0.83402 0.73827 0.89521 0.89873 1.21381 0.04088 0.03973 0.40068 1.17432 0.81414 0.72645 0.53034 0.85363 0.86339 0.90485 -0.01173 0.01141 0.14552 1.17428 0.81419 0.72361 0.63014 0.86996 0.88944 0.90653 0.06366 0.16024 0.17247 1.17429 0.81418 0.72209 0.63908 0.86085 0.88689 0.91335 0.07169 0.16359 0.18374 1.17435 0.81419 0.73083 0.63333 0.86614 0.84721 0.90964 0.07553 0.12469 0.21716 1.17436 0.81420 0.73142 0.62901 0.88927 0.83151 0.90148 0.10302 0.10222 0.20782 1.17445 0.81416 0.74346 0.63379 0.84742 0.81140 0.91236 0.12016 0.12327 0.20532 1.17430 0.81431 0.73541 0.68061 0.80533 0.94423 0.92487 0.09468 0.22813 0.21577 0.51354 0.27210 0.51109 0.26027 0.51180 0.29770 0.51144 0.28582 0.51341 0.29837 0.51677 0.27181 0.50989 0.31753 0.50979 0.31914 0.51686 0.27264 0.51608 0.29233 0.51464 0.29848 0.51347 0.26593 0.50858 0.30712 0.51340 0.26409 0.49106 0.16622 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 N C C C C C C C H H H H H H H H H H H H H H H -0.459601 -0.051632 -0.012318 -0.404524 -0.429756 -0.393087 -0.384308 -0.385779 -0.617647 0.214354 0.228641 0.190496 0.202745 0.188229 0.211422 0.172588 0.171077 0.210506 0.191595 0.186873 0.220600 0.184305 0.222513 0.342710 0.00000 -2.32118485e-01 -4.82432713e-01 -8.08320342e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5900 -1.2262 -0.2055 1.3762 -48.5861 -56.1879 -58.9389 3.4873 4.9968 -0.7703 5.9849 -1.6170 -4.3679 3.4873 4.9968 -0.7703 -47.5296 1.1232 -1.9834 3.0467 -6.1679 -12.6142 -4.1528 -0.0283 -2.0962 2.0864 -1209.6969 -393.3441 -128.1214 -7.5103 22.3420 -4.0024 -4.2944 -3.1565 -0.0881 -315.6448 -290.3781 -90.3875 -8.0885 -10.2463 -1.0459 0 -405.1513801 9.567E-9 1.938E-5 4.4495999,-1.2021763,-3.2474236,2.5927019,3.7149753,-0.572681 C01 [X(C7H15N1O1)] -0.2321185 -0.4824327 -0.080832 @ -0.000008418 0.000046477 0.000038371 0.000007837 -0.000005548 -0.000052250 -0.000006652 -0.000032568 0.000010336 0.000006470 0.000032367 -0.000005901 -0.000014678 0.000027956 0.000018347 -0.000036324 0.000041301 -0.000005413 -0.000013742 -0.000048342 0.000010721 0.000048668 -0.000032802 -0.000030770 0.000054715 0.000003768 -0.000020433 0.000011131 0.000007095 0.000006194 0.000000809 -0.000009109 -0.000002576 0.000003330 -0.000013869 -0.000001359 0.000001080 -0.000009272 0.000005640 0.000002579 -0.000004429 0.000008982 -0.000001150 -0.000007565 -0.000011333 0.000010559 -0.000009720 -0.000003994 0.000003097 0.000011802 0.000011456 -0.000008112 0.000005631 0.000004066 -0.000013827 0.000015755 0.000020225 -0.000012960 -0.000003463 0.000002248 -0.000011774 -0.000001335 -0.000000763 0.000001994 0.000002066 0.000007830 -0.000007025 -0.000006387 -0.000006503 -0.000017606 -0.000009809 -0.000003121 114.081 AuxInfo=1/0/N:9,4,5,6,7,8,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000271971 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,4,5,6,7,8,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11463.inp" -scrdir="/scratch/" chk=000271971-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 000271971 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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| 0.000062 0.000021 0.001104 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.273512e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.6607770448 120 276 120 36 36 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 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,8,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204232 0.000000 2.425095 2.949451 0.000000 2.948732 2.494292 1.546445 0.000000 3.811934 2.493939 1.548072 2.527035 0.000000 4.359178 1.484137 2.542245 1.539671 2.928388 0.000000 4.967311 1.481759 2.543403 2.927560 1.542297 2.452837 0.000000 1.474892 4.362292 1.532398 2.553714 2.541203 3.912622 3.905860 0.000000 6.584583 1.474998 4.349569 3.817029 3.816849 2.454521 2.451751 5.809309 0.000000 2.602131 3.338887 1.111071 2.168625 2.171786 2.795231 2.796491 2.143775 4.549868 0.000000 2.600670 3.449210 2.183707 1.104709 3.489594 2.183722 3.924857 2.800520 4.629390 2.488171 0.000000 3.328246 2.764229 2.178282 1.108720 2.802134 2.168213 3.337425 2.779932 4.097589 3.084714 1.788972 0.000000 4.147327 2.763070 2.185885 2.809347 1.108390 3.340468 2.167833 2.776108 4.094810 3.091378 3.824141 2.628897 0.000000 4.114519 3.444110 2.198906 3.499132 1.108531 3.927963 2.176663 2.800497 4.620290 2.502654 4.347413 3.826501 1.791082 0.000000 5.020021 2.110473 3.503269 2.182713 3.924132 1.106593 3.397269 4.726504 2.640219 3.811955 2.536469 2.481228 4.149288 4.969954 0.000000 4.507723 2.159643 2.835071 2.184193 3.366142 1.124088 2.759957 4.251733 2.765087 2.626418 2.491143 3.095168 4.050380 4.179247 1.794628 0.000000 5.123787 2.160228 2.831200 3.361574 2.183881 2.759979 1.124541 4.239710 2.767569 2.622141 4.172837 4.044897 3.093226 2.480285 3.758120 2.590209 0.000000 5.909946 2.109497 3.504842 3.924900 2.184645 3.398566 1.106702 4.717002 2.637445 3.812940 4.968024 4.148432 2.479038 2.522239 4.207853 3.757621 1.795582 0.000000 2.136054 4.961799 2.177883 3.514495 2.742484 4.715095 4.189512 1.112531 6.368209 2.502295 3.825348 3.785455 3.058569 2.538893 5.631382 4.944881 4.410960 4.866450 0.000000 2.138842 4.527290 2.177842 2.787700 2.825487 4.203459 4.229820 1.113189 6.001956 3.075482 3.135441 2.551366 2.603229 3.211898 4.873094 4.787973 4.807732 4.912719 1.806609 0.000000 7.289538 2.121797 4.947748 4.609866 4.089689 3.409202 2.686863 6.345873 1.105225 5.219951 5.527385 4.756277 4.229437 4.761646 3.642264 3.782130 3.112773 2.392399 6.792890 6.458192 0.000000 6.829687 2.177548 4.646634 4.238564 4.240246 2.793688 2.792549 6.171000 1.120948 4.575340 4.916123 4.757891 4.756829 4.908613 3.066499 2.634115 2.638391 3.065303 6.662571 6.543536 1.800083 0.000000 6.999650 2.120468 4.946518 4.089035 4.608067 2.688266 3.405489 6.348213 1.105042 5.219060 4.773714 4.232592 4.752321 5.519113 2.394336 3.109074 3.783723 3.638981 7.039061 6.444656 1.788543 1.799504 0.000000 0.989561 6.103413 3.296079 3.841719 4.552005 5.302203 5.823455 2.031629 7.512117 3.519040 3.474578 4.052336 4.763067 4.742233 5.920596 5.492940 6.019048 6.708133 2.412676 2.408569 8.179604 7.795455 7.916444 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:9,4,5,6,7,8,3,2,1/E:(2,3)(4,5)/rA:24ONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7839487 0.8756612 0.7517989 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= 3570 NPrTT= 17625 LenC2= 3462 LenP2D= 12429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.33D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.945223361577 -404.991969242394 -0.046745880817 -405.144107529581 -0.152138287186 -405.148204719198 -0.004097189617 -405.151227517369 -0.003022798170 -405.151279745783 -0.000052228414 -405.151286019235 -0.000006273452 -405.151389955400 -0.000103936165 -405.151390025215 -0.000000069815 -405.151390172891 -0.000000147676 -405.151390202447 -0.000000029556 -405.151390203787 -0.000000001340 -405.151390203819 -0.000000000032 -405.151390203820 -0.000000000001 -405.151390204 14 4.030622327222e+02 -1.921243906545e+03 6.243695065742e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27423245. IVT= 63442 IEndB= 63442 NGot= 402653184 MDV= 376232313 LenX= 376232313 LenY= 376217472 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= 7260 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27425861. 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= 7260 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= 4.03D-15 1.33D-09 XBig12= 7.46D+01 2.08D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 3.60D+00 3.10D-01. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 5.31D-03 1.14D-02. 72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 9.20D-07 1.05D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 6.36D-11 9.36D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 3.26D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 320 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.335 0.166 82.224 -1.415 -0.433 69.208 133.923 -1.862 130.118 0.364 -2.039 121.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.300S 2018-03-15T05:58:07.000+01:00 -18.75295 -13.97804 -9.93690 -9.91029 -9.90604 -9.90252 -9.89290 -9.88704 -9.87625 -0.91749 -0.83105 -0.72492 -0.67012 -0.63921 -0.58443 -0.55442 -0.52189 -0.48529 -0.44737 -0.42369 -0.40464 -0.39997 -0.39082 -0.36968 -0.35870 -0.34154 -0.33405 -0.32962 -0.30615 -0.29392 -0.28779 -0.26897 -0.26428 -0.25809 -0.21186 -0.15350 0.04104 0.07925 0.09067 0.10825 0.11531 0.12027 0.13088 0.13403 0.14695 0.15093 0.15200 0.16967 0.17292 0.18606 0.19075 0.19435 0.20236 0.20951 0.21621 0.21916 0.23308 0.24343 0.24651 0.25545 0.26695 0.29547 0.30380 0.33140 0.34171 0.35148 0.35201 0.36313 0.36910 0.38174 0.39334 0.39817 0.43842 0.45893 0.47687 0.48599 0.50693 0.51702 0.56381 0.59685 0.59931 0.66007 0.69002 0.77292 0.78133 0.83707 0.85798 0.87652 0.90555 0.93044 0.95287 0.96164 0.97253 1.01645 1.02227 1.04034 1.06573 1.07105 1.10120 1.15557 1.16015 1.16814 1.18412 1.20622 1.23188 1.25554 1.26725 1.43908 1.49551 1.54537 1.67231 22.47032 22.56048 22.59662 22.60521 22.64166 22.68910 22.70062 31.54616 41.49153 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 N C C C C C C C H H H H H H H H H H H H H H H -0.459603 -0.051637 -0.012350 -0.404520 -0.429775 -0.393110 -0.384303 -0.385752 -0.617640 0.214358 0.228646 0.190500 0.202752 0.188231 0.211429 0.172595 0.171082 0.210508 0.191590 0.186871 0.220599 0.184306 0.222512 0.342711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.116892 -0.051637 0.202008 0.014625 -0.038792 -0.009086 -0.002713 -0.007291 0.009778 0.00000 2.34819628e-01 4.82171790e-01 -7.42888766e-02 1.01335375e+02 1.66121740e-01 8.22237247e+01 -1.41476792e+00 -4.32571610e-01 6.92080725e+01 -19.6609 -5.7638 -0.0005 0.0005 0.0006 11.1901 77.1296 112.0457 179.3663 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 77.1201 112.0316 179.3633 213.1727 225.5582 247.2986 261.1655 321.2544 343.1865 357.2212 431.3854 459.5946 488.3683 587.6441 740.3590 810.6280 817.2776 906.9592 955.8917 966.0710 976.7210 988.3441 1028.7973 1068.0371 1076.6165 1092.7805 1117.8517 1132.3619 1142.2246 1153.0960 1177.6718 1210.5546 1233.1360 1269.4268 1274.0531 1279.7138 1300.1953 1318.8462 1343.7902 1350.0831 1364.9634 1374.9468 1410.1155 1429.5686 1450.0956 1461.0659 1462.6325 1463.5072 1474.2918 1479.4155 1481.3381 2808.2714 2819.5851 2850.1922 2921.8551 2961.1844 2974.0458 2979.4499 2988.7896 3013.6536 3016.3133 3022.4549 3037.1991 3065.6457 3072.5339 3572.8933 3.6366 3.0877 3.2819 1.2407 1.9130 1.4948 1.2092 3.5252 1.9895 2.5030 1.9246 3.1752 3.3726 2.1335 3.4708 1.7399 1.8355 1.9990 2.1049 1.8120 1.7627 2.1272 2.7342 1.6469 1.7960 1.5455 2.0338 1.9448 1.8837 1.3770 1.3127 1.3939 1.4032 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