Gaussian 09 GINC-KIMIK2033 CBGUSER 000276950 EM64L-G09RevD.01 21-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 138.1024 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,2,1/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s2;s8;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29489.inp" -scrdir="/scratch/" chk=000276950.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 32 7 9 24 4 5 12 13 6 14 15 7 16 17 8 18 19 20 21 10 22 23 11 25 26 27 28 29 30 31 1.434 0.9764 1.497 1.4927 1.0268 1.5348 1.5336 1.1071 1.1075 1.5344 1.1074 1.1071 1.5372 1.1095 1.1066 1.5353 1.107 1.1069 1.1113 1.1131 1.5271 1.1077 1.1076 1.5389 1.1116 1.1114 1.0959 1.0959 1.0958 1.1057 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 7 7 9 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 2 2 2 5 5 20 6 6 6 10 10 22 2 2 2 11 11 25 8 8 8 27 27 28 1 1 1 9 9 30 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 10 10 10 10 10 10 11 11 11 11 11 11 32 9 24 24 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 10 22 23 22 23 23 11 25 26 25 26 26 27 28 29 28 29 29 9 30 31 30 31 31 110.6197 111.7125 109.5853 109.3176 111.2993 109.8124 109.7501 110.0555 109.9121 105.8679 111.4145 109.8432 109.9193 109.8678 109.877 105.7647 111.0359 110.1671 110.0405 109.4192 110.3751 105.666 111.4657 109.975 110.001 109.7527 109.7657 105.7207 109.1877 113.1279 107.6405 110.198 109.8446 106.7575 111.7076 109.8585 109.8734 109.7006 109.7053 105.8259 107.9213 109.0842 114.1401 109.7037 109.6962 106.2473 111.6207 111.6308 111.1765 107.3754 107.3974 107.4092 109.4878 102.8538 110.0175 112.5491 111.9981 109.5493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 32 32 32 9 9 9 24 24 24 7 7 7 24 24 24 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 2 2 2 25 25 25 26 26 26 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 30 31 5 20 21 5 20 21 11 25 26 11 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 10 22 23 10 22 23 10 22 23 27 28 29 27 28 29 27 28 29 1 30 31 1 30 31 1 30 31 68.3356 -171.7977 -55.1556 174.5294 51.4257 -66.2721 53.2233 -69.8804 172.4217 170.9559 51.8224 -66.8289 -67.5831 173.2835 54.6322 179.9264 57.9462 -58.0294 -57.9541 -179.9343 64.0901 58.0309 -63.9493 -179.9249 179.9238 -58.6949 57.4203 57.9452 179.3265 -64.5583 -58.2747 63.1066 179.2218 179.9983 -58.0421 58.0043 -58.0357 63.9239 179.9703 57.9296 179.8893 -64.0644 176.1531 -59.0154 58.3316 54.3343 179.1657 -63.4872 -61.5374 63.294 -179.3589 179.9911 58.0152 -58.0168 57.903 -64.0728 179.8951 -57.879 -179.8549 64.1131 -60.0502 60.1311 -179.9487 62.0164 -177.8022 -57.882 177.861 -61.9577 57.9625 178.969 65.2374 -58.7154 -62.2921 -176.0237 60.0235 54.0579 -59.6737 176.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28735 LenC2= 5046 LenP2D= 16476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.75D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00272 0.00300 0.00309 0.00311 0.00321 0.00408 0.00410 0.00458 0.00611 0.01848 0.03412 0.03417 0.03441 0.03447 0.03482 0.04125 0.04201 0.04770 0.04773 0.04782 0.04806 0.04811 0.05028 0.05409 0.05449 0.05483 0.05571 0.05986 0.08355 0.08398 0.08400 0.08427 0.08429 0.08885 0.09057 0.11745 0.11950 0.12237 0.12250 0.12256 0.12279 0.12285 0.12616 0.12687 0.14047 0.15855 0.16000 0.16035 0.16691 0.21600 0.21896 0.21901 0.21908 0.21926 0.22012 0.22105 0.22934 0.24126 0.28311 0.28917 0.28967 0.29014 0.29060 0.29145 0.29516 0.31515 0.32300 0.32427 0.32457 0.32533 0.32693 0.32848 0.32855 0.32868 0.32891 0.32907 0.32914 0.32928 0.32957 0.33001 0.33135 0.33279 0.33362 0.34138 0.34168 0.34465 0.42577 0.45153 0.51466 RFO step: Lambda=-1.65406846D-07. 1 2 3 0.00144145 0.00000333 0.00000000 0.00000362 0.00000123 0.00000123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.78146 1.87170 2.79682 2.79160 1.94751 2.92049 2.91961 2.09799 2.09797 2.92035 2.09766 2.09824 2.91151 2.09248 2.10026 2.92149 2.09819 2.09824 2.11782 2.09529 2.91811 2.09613 2.09626 2.91167 2.09786 2.11249 2.09102 2.09100 2.08931 2.08723 2.09584 1.90029 2.00790 1.93622 1.94306 1.97409 1.90597 1.90563 1.91118 1.90846 1.85468 1.97742 1.90715 1.90706 1.90753 1.90657 1.85405 1.97095 1.92284 1.90373 1.89606 1.90746 1.85945 1.97768 1.90852 1.90826 1.90580 1.90574 1.85374 1.94001 1.96613 1.88307 1.90490 1.90848 1.85876 1.97160 1.90491 1.90476 1.91219 1.91236 1.85431 1.92443 1.88145 1.98944 1.90748 1.89547 1.86344 1.93644 1.93654 1.94715 1.87774 1.88158 1.88163 1.95730 1.81766 1.95247 1.92980 1.91277 1.89109 1.13231 -3.06369 -1.02501 -3.13232 1.00667 -1.03997 0.92574 -1.21845 3.01809 3.04119 0.96017 -1.10499 -1.02033 -3.10135 1.11668 -3.13942 1.01242 -1.00937 -1.00650 -3.13785 1.12355 1.01459 -1.11677 -3.13855 -3.13956 -1.01603 1.01920 1.01362 3.13715 -1.11080 -1.01196 1.11156 -3.13639 3.14008 -1.01280 1.01004 -1.01196 1.11834 3.14118 1.00976 3.14006 -1.12028 -3.12936 -0.95030 1.07665 1.01526 -3.08887 -1.06192 -1.00703 1.17202 -3.08421 -3.14071 1.01072 -1.00885 1.01065 -1.12110 -3.14067 -1.00927 -3.14102 1.12260 -1.04284 1.04357 -3.14116 1.08483 -3.11194 -1.01349 3.11275 -1.08402 1.01443 3.07855 1.05826 -1.02524 -1.13951 3.12338 1.03989 0.88722 -1.13308 3.06662 -0.00019 -0.00007 0.00008 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00015 -0.00012 -0.00007 -0.00006 0.00007 0.00003 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00008 0.00002 0.00000 0.00000 0.00003 0.00006 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00038 0.00016 0.00022 0.00005 0.00022 -0.00005 -0.00002 -0.00001 -0.00010 -0.00005 0.00008 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00009 -0.00003 0.00013 0.00003 0.00003 -0.00008 0.00016 -0.00005 -0.00001 -0.00003 -0.00003 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0.00018 0.00017 0.00018 0.00020 0.00016 0.00017 0.00020 0.00041 0.00052 0.00058 0.00035 0.00046 0.00052 0.00038 0.00048 0.00055 0.00040 0.00037 0.00039 0.00036 0.00033 0.00035 0.00033 0.00030 0.00033 -0.00005 0.00000 -0.00004 0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00003 -0.00009 0.00021 0.00014 -0.00030 0.00001 -0.00006 -0.00031 -0.00001 -0.00008 -0.00049 -0.00021 0.00002 -0.00008 -0.00010 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00009 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00013 0.00001 0.00001 0.00015 0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00006 0.00001 0.00015 0.00037 -0.00012 0.00006 0.00015 -0.00005 -0.00001 -0.00002 -0.00006 -0.00002 0.00005 -0.00001 0.00003 0.00002 -0.00003 -0.00006 -0.00003 0.00000 0.00005 0.00001 0.00008 -0.00011 0.00006 0.00002 -0.00003 -0.00001 0.00000 -0.00006 0.00009 0.00011 0.00006 -0.00011 -0.00020 0.00004 0.00008 0.00003 -0.00001 0.00001 0.00001 -0.00013 0.00034 -0.00005 0.00011 -0.00019 -0.00002 -0.00024 0.00012 0.00009 0.00011 -0.00004 -0.00015 -0.00015 0.00014 -0.00028 0.00021 -0.00009 0.00003 -0.00004 -0.00509 -0.00529 -0.00540 -0.00090 -0.00090 -0.00105 -0.00120 -0.00120 -0.00135 -0.00253 -0.00247 -0.00221 -0.00231 -0.00226 -0.00200 0.00053 0.00049 0.00054 0.00057 0.00053 0.00058 0.00051 0.00047 0.00053 0.00014 0.00013 0.00003 0.00011 0.00010 0.00000 0.00019 0.00018 0.00008 -0.00014 -0.00009 -0.00016 -0.00011 -0.00006 -0.00013 -0.00018 -0.00014 -0.00021 -0.00029 -0.00017 -0.00030 -0.00028 -0.00016 -0.00029 -0.00020 -0.00008 -0.00021 0.00021 0.00012 0.00027 0.00014 0.00006 0.00020 0.00022 0.00013 0.00028 -0.00004 0.00004 -0.00001 0.00005 0.00014 0.00009 -0.00010 -0.00001 -0.00006 0.00027 0.00058 0.00066 0.00030 0.00061 0.00070 -0.00010 0.00022 0.00030 2.78097 1.87149 2.79684 2.79152 1.94741 2.92049 2.91963 2.09798 2.09796 2.92036 2.09765 2.09823 2.91160 2.09253 2.10022 2.92146 2.09819 2.09824 2.11781 2.09531 2.91799 2.09614 2.09627 2.91181 2.09788 2.11252 2.09100 2.09098 2.08933 2.08716 2.09585 1.90043 2.00827 1.93611 1.94312 1.97425 1.90592 1.90563 1.91116 1.90839 1.85466 1.97747 1.90714 1.90708 1.90755 1.90654 1.85400 1.97091 1.92284 1.90378 1.89607 1.90753 1.85935 1.97774 1.90855 1.90823 1.90579 1.90575 1.85368 1.94010 1.96624 1.88313 1.90479 1.90829 1.85879 1.97168 1.90494 1.90476 1.91220 1.91237 1.85417 1.92478 1.88141 1.98955 1.90729 1.89545 1.86320 1.93655 1.93663 1.94726 1.87770 1.88143 1.88148 1.95745 1.81738 1.95267 1.92971 1.91281 1.89104 1.12722 -3.06898 -1.03041 -3.13322 1.00577 -1.04102 0.92454 -1.21966 3.01674 3.03866 0.95770 -1.10720 -1.02264 -3.10360 1.11468 -3.13889 1.01290 -1.00882 -1.00593 -3.13733 1.12413 1.01510 -1.11630 -3.13802 -3.13942 -1.01590 1.01923 1.01374 3.13725 -1.11080 -1.01177 1.11175 -3.13631 3.13995 -1.01289 1.00988 -1.01207 1.11828 3.14105 1.00958 3.13993 -1.12049 -3.12965 -0.95048 1.07635 1.01498 -3.08903 -1.06220 -1.00723 1.17194 -3.08442 -3.14050 1.01084 -1.00858 1.01080 -1.12105 -3.14047 -1.00905 -3.14089 1.12287 -1.04288 1.04361 -3.14117 1.08488 -3.11181 -1.01341 3.11266 -1.08403 1.01437 3.07882 1.05883 -1.02457 -1.13921 3.12399 1.04058 0.88712 -1.13286 3.06691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000020 0.008343 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.604304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 32 7 9 24 4 5 12 13 6 14 15 7 16 17 8 18 19 20 21 10 22 23 11 25 26 27 28 29 30 31 1.4719 0.9905 1.48 1.4773 1.0306 1.5455 1.545 1.1102 1.1102 1.5454 1.11 1.1103 1.5407 1.1073 1.1114 1.546 1.1103 1.1103 1.1207 1.1088 1.5442 1.1092 1.1093 1.5408 1.1101 1.1179 1.1065 1.1065 1.1056 1.1045 1.1091 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 7 7 9 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 2 2 2 5 5 20 6 6 6 10 10 22 2 2 2 11 11 25 8 8 8 27 27 28 1 1 1 9 9 30 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 10 10 10 10 10 10 11 11 11 11 11 11 32 9 24 24 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 10 22 23 22 23 23 11 25 26 25 26 26 27 28 29 28 29 29 9 30 31 30 31 31 108.8784 115.0441 110.9375 111.3291 113.1073 109.2041 109.1848 109.5026 109.3465 106.2656 113.2979 109.2716 109.2664 109.2935 109.2384 106.2295 112.9268 110.1709 109.0759 108.636 109.2892 106.5389 113.3129 109.3503 109.3352 109.1941 109.1911 106.2112 111.1546 112.6509 107.8919 109.1429 109.348 106.4989 112.9641 109.1436 109.1347 109.5606 109.5703 106.2439 110.2619 107.7992 113.9863 109.2906 108.6026 106.7671 110.9496 110.9554 111.5636 107.5866 107.8066 107.8093 112.1451 104.1442 111.8681 110.5693 109.5938 108.3512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 32 32 32 9 9 9 24 24 24 7 7 7 24 24 24 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 2 2 2 25 25 25 26 26 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 30 31 5 20 21 5 20 21 11 25 26 11 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 10 22 23 10 22 23 10 22 23 27 28 29 27 28 29 27 28 29 1 30 31 1 30 31 1 30 64.8767 -175.5366 -58.7287 -179.4686 57.678 -59.5861 53.0411 -69.8123 172.9237 174.2473 55.0138 -63.3112 -58.4605 -177.694 63.981 -179.8753 58.0071 -57.8325 -57.6683 -179.7858 64.3746 58.1316 -63.986 -179.8256 -179.8836 -58.2145 58.3958 58.0763 179.7454 -63.6443 -57.9811 63.688 -179.7017 179.9136 -58.0291 57.8711 -57.9812 64.0762 179.9763 57.8551 179.9124 -64.1874 -179.2989 -54.4483 61.6875 58.1702 -176.9792 -60.8434 -57.6987 67.1519 -176.7122 -179.9494 57.91 -57.8028 57.9062 -64.2344 -179.9472 -57.8266 -179.9672 64.32 -59.7504 59.7924 -179.9753 62.1561 -178.3012 -58.0689 178.3476 -62.1097 58.1226 176.388 60.6337 -58.7416 -65.2893 178.9564 59.581 50.8338 -64.9205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,2,1/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s2;s8;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717204 0.000000 7.421464 3.839337 0.000000 8.698470 5.005476 1.534777 0.000000 6.172811 2.473129 1.533575 2.533240 0.000000 9.954797 6.333963 2.535673 1.534416 3.898419 0.000000 4.895352 1.496974 2.531220 3.897547 1.537162 5.066890 0.000000 11.231185 7.542011 3.901719 2.536852 5.070091 1.535268 6.395418 0.000000 2.428360 1.492694 5.004255 6.317953 3.816288 7.539567 2.474346 8.841337 0.000000 12.487576 8.849822 5.070076 3.897185 6.393099 2.534410 7.601296 1.527059 10.073704 0.000000 1.434015 2.451520 6.267975 7.450134 4.920974 8.776481 3.801422 9.984899 1.538878 11.295058 0.000000 7.553744 4.161621 1.107147 2.175589 2.177647 2.765640 2.762702 4.194423 5.133779 5.189411 6.515805 0.000000 7.514769 4.120586 1.107550 2.175091 2.176113 2.765443 2.763276 4.193947 5.145375 5.189052 6.432795 1.767198 0.000000 8.792311 5.107937 2.176172 1.107397 2.763427 2.176169 4.192483 2.768441 6.497728 4.190299 7.480395 3.092810 2.537494 0.000000 8.826710 5.141884 2.176913 1.107085 2.765148 2.176054 4.193279 2.767616 6.489705 4.189867 7.552709 2.540120 3.093012 1.765824 0.000000 6.295939 2.668195 2.180833 2.774953 1.109492 4.200950 2.174373 5.199639 4.099360 6.584558 4.958847 3.098857 2.539112 2.542136 3.100893 0.000000 6.354737 2.739832 2.177080 2.761693 1.106647 4.191762 2.184504 5.186706 4.097643 6.574110 5.076118 2.547343 3.094256 3.080415 2.530909 1.765993 0.000000 10.025387 6.509429 2.768711 2.177243 4.194499 1.106996 5.187821 2.175142 7.634856 2.765719 8.895945 3.090477 2.536079 2.540417 3.093903 4.399542 4.734656 0.000000 10.055008 6.535751 2.768773 2.177498 4.195472 1.106892 5.187881 2.175231 7.627460 2.765689 8.956422 2.536582 3.090716 3.094238 2.541662 4.744293 4.397308 1.764837 0.000000 5.082094 2.186989 2.776167 4.202109 2.185768 5.199193 1.111339 6.589783 2.716430 7.694658 4.185943 2.544039 3.105198 4.743922 4.398879 3.099709 2.551453 5.382737 5.080605 0.000000 5.035514 2.118919 2.765893 4.193978 2.182549 5.187860 1.113095 6.579992 2.749536 7.683023 4.067795 3.090761 2.532424 4.392780 4.737798 2.535591 3.104203 5.068494 5.369324 1.785322 0.000000 11.304787 7.611110 4.196293 2.768481 5.189586 2.177014 6.580039 1.107683 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2.615184 7.736309 8.011375 3.108290 2.548104 9.203536 10.410099 10.429172 1.785671 0.000000 13.611700 9.849197 6.098608 4.781159 7.358066 3.540103 8.660985 2.204974 11.141365 1.105614 12.316031 6.261959 6.266116 4.940075 4.937973 7.478328 7.459309 3.819119 3.818835 8.750435 8.807211 2.530655 2.531177 9.881125 11.222781 11.390032 1.787455 1.787477 0.000000 2.044731 2.745922 6.550715 7.639378 5.108854 9.047440 4.166705 10.197102 2.188564 11.577028 1.104514 6.730204 6.918399 7.721509 7.549619 5.213542 4.977434 9.319986 9.176352 4.493865 4.684381 10.257431 10.126177 2.526934 3.098987 2.546833 11.827548 11.713734 12.397095 0.000000 2.147681 2.717864 6.449431 7.543441 5.028013 8.939434 4.082842 10.094840 2.179492 11.466074 1.109069 6.856341 6.574839 7.424807 7.671545 4.831899 5.224156 9.033584 9.235749 4.734891 4.222977 10.005221 10.186994 3.023661 2.505375 3.093829 11.575766 11.734747 12.289963 1.794808 0.000000 0.990460 4.079152 7.684374 9.023384 6.483665 10.254379 5.136049 11.584862 2.722354 12.823765 2.022586 7.848632 7.654013 9.083462 9.245600 6.551618 6.792102 10.234417 10.376559 5.402091 5.054450 11.630368 11.754740 4.549942 2.607281 2.991715 12.846995 12.961027 13.751785 2.877453 2.408378 0.000000 8.0889602 0.1884740 0.1863321 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= 145 145 145 145 145 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 5886 NPrTT= 28735 LenC2= 5008 LenP2D= 16350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.88D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 143 145 145 145 145 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -484.526441666002 -484.620361927533 -0.093920261531 -484.835985058601 -0.215623131068 -484.839415051224 -0.003429992623 -484.842733704789 -0.003318653565 -484.842757615171 -0.000023910382 -484.842762138894 -0.000004523723 -484.842623025806 0.000139113088 -484.842623123279 -0.000000097473 -484.842623144219 -0.000000020940 -484.842623161181 -0.000000016962 -484.842623162209 -0.000000001028 -484.842623162240 -0.000000000031 -484.842623162243 -0.000000000003 -484.842623162 14 4.825314543537e+02 -2.323356383845e+03 7.583443462104e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491468. IVT= 89750 IEndB= 89750 NGot= 939524096 MDV= 871823341 LenX= 871823341 LenY= 871799796 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.64770077e-01 3.30003396e-01 -1.38052664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026734674 0.005069520 0.010705642 0.000488682 0.021132587 -0.000917847 0.000207048 -0.005271497 0.001222543 0.000052450 0.005867986 -0.000775078 -0.002904277 0.005645784 -0.004556303 0.001227096 -0.005839794 0.000429809 -0.004469902 -0.013932123 -0.006824159 0.001093049 0.000315354 -0.000141523 0.005106129 -0.015396717 -0.005662142 0.005916786 -0.002174057 -0.000003271 0.003272035 0.001569344 0.002686971 0.000338202 0.000322500 0.001980816 -0.000127543 -0.000361429 -0.001662477 -0.000097831 0.000065552 -0.001840968 0.000064771 0.000171817 0.002088499 -0.001192686 0.002360303 -0.000181692 -0.000245130 0.000435713 0.003310576 -0.000072789 -0.000088998 -0.002163815 0.000029865 0.000254173 0.002247984 0.000079748 0.001712603 0.004052108 0.000409913 -0.002091021 0.002319615 -0.000903001 0.000014559 -0.001148954 -0.000872858 0.000108587 0.001247167 0.000719267 -0.004200520 0.003115551 0.001200030 -0.003135700 -0.000720660 -0.000932676 0.000030408 0.002602844 -0.000728615 0.003282073 -0.005973642 -0.000438371 0.004252904 0.005407747 0.006335674 -0.003187366 0.000124922 0.006408611 -0.001161925 -0.001619056 0.007588582 -0.003074285 -0.001091337 -0.000817583 0.007303662 -0.008259873 0.026734674 0.005189650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -484.848029866567 -484.848053160949 -0.000023294382 -484.848052505391 0.000000655558 -484.848053716432 -0.000001211041 -484.848053720816 -0.000000004384 -484.848053723727 -0.000000002911 -484.848053723766 -0.000000000039 -484.848053723771 -0.000000000005 -484.848053724 8 4.822356660258e+02 -2.311722530523e+03 7.526705744658e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491468. IVT= 89750 IEndB= 89750 NGot= 939524096 MDV= 871823341 LenX= 871823341 LenY= 871799796 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755534 -13.978875 -9.938222 -9.917555 -9.915515 -9.888375 -9.888288 -9.886626 -9.885788 -9.884588 -9.878152 -0.920736 -0.819616 -0.725855 -0.699285 -0.667250 -0.635565 -0.589462 -0.552055 -0.540907 -0.513997 -0.509605 -0.447453 -0.434631 -0.422045 -0.407965 -0.400536 -0.378331 -0.374437 -0.369191 -0.354430 -0.345540 -0.328819 -0.324571 -0.320423 -0.314364 -0.293999 -0.291811 -0.278416 -0.277020 -0.272562 -0.271475 -0.261718 -0.214722 -0.167339 0.035878 0.070317 0.083766 0.089302 0.095864 0.099901 0.114037 0.122229 0.129826 0.140460 0.143373 0.149617 0.153174 0.157062 0.160279 0.169304 0.176832 0.180480 0.185206 0.189578 0.194923 0.197199 0.199416 0.203731 0.217620 0.218670 0.228723 0.230992 0.244560 0.250663 0.255299 0.269045 0.280268 0.285679 0.296106 0.300558 0.307108 0.307703 0.311267 0.338533 0.339758 0.348687 0.361276 0.368865 0.382692 0.386718 0.403888 0.419287 0.444454 0.456096 0.472991 0.488713 0.498972 0.506064 0.519010 0.538104 0.564212 0.610765 0.643254 0.667683 0.737361 0.774795 0.808557 0.837626 0.843476 0.850441 0.872748 0.907112 0.947308 0.960641 0.965760 0.971224 0.989612 0.993435 1.008852 1.013482 1.033477 1.049814 1.076744 1.085165 1.093530 1.115491 1.120610 1.133544 1.163105 1.165315 1.169027 1.182758 1.193210 1.213730 1.237736 1.274743 1.369706 1.485587 1.561175 1.630434 22.477884 22.519370 22.561819 22.595419 22.611275 22.635292 22.661725 22.679840 22.688656 31.514431 41.476672 29.119370 22.049174 15.959675 15.958501 15.959152 15.958506 15.957411 15.958950 15.958213 15.958266 15.957733 2.542742 1.759772 1.330182 1.378810 1.488265 1.537107 1.525481 1.440095 1.421509 1.276243 1.212926 1.344570 1.160582 0.931854 1.262304 0.955293 1.260866 1.160358 1.040096 1.172468 1.167296 1.379365 1.220342 1.194327 1.270930 1.106603 1.188343 1.185149 1.085242 1.761635 1.022085 1.659904 2.242057 1.638083 1.503575 1.166519 1.005351 0.988660 1.063669 1.046841 1.186770 1.379753 1.068887 1.487572 1.233169 0.891526 1.070083 1.186369 1.492094 1.196204 1.227999 0.898447 1.288227 1.114140 1.261581 1.115838 1.182532 1.323458 1.418033 1.412270 1.397865 1.640416 1.635417 1.431789 1.312635 1.639668 1.259929 1.292741 1.089064 1.703111 1.125886 1.096126 1.146465 1.610751 1.882171 1.608150 1.596992 1.993119 1.887942 1.826796 1.410209 2.640537 2.287192 2.379665 1.398569 2.609369 2.720837 2.436485 1.696482 1.685613 1.961349 2.225956 1.944907 2.350095 2.414652 2.529901 2.482981 2.585511 3.123749 2.811541 3.059706 3.050833 3.082851 2.883117 2.755432 3.104579 2.906429 2.731440 3.083499 3.042155 2.701680 2.499067 2.521526 2.574258 2.655310 2.577729 2.559874 2.641077 2.558555 2.585583 2.543115 2.600681 2.706625 2.691367 2.728198 2.661419 2.818478 3.105776 3.559148 4.428615 57.411226 57.412558 57.413132 57.400112 57.392110 57.397608 57.384177 57.377621 57.371129 80.072915 105.852642 4.822356660258D+02 PT674.300S 2018-03-21T02:24:29.000+01:00 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 25 26 27 28 29 30 31 32 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.436965 -0.281012 -0.378073 -0.376257 -0.398643 -0.359154 -0.387710 -0.359376 -0.375043 -0.709391 -0.333668 0.192597 0.194445 0.195748 0.193337 0.218807 0.186644 0.191999 0.191500 0.186392 0.210481 0.197317 0.196665 0.238933 0.193503 0.212340 0.213256 0.213049 0.218424 0.207754 0.207676 0.334425 0.00000 -9.88837 -9.88829 -9.88663 -9.88579 -9.88459 -9.87815 -0.92074 -0.81962 -0.72585 -0.69928 -0.66725 -0.63556 -0.58946 -0.55205 -0.54091 -0.51400 -0.50961 -0.44745 -0.43463 -0.42204 -0.40796 -0.40054 -0.37833 -0.37444 -0.36919 -0.35443 -0.34554 -0.32882 -0.32457 -0.32042 -0.31436 -0.29400 -0.29181 -0.27842 -0.27702 -0.27256 -0.27147 -0.26172 -0.21472 -0.16734 0.03588 0.07032 0.08377 0.08930 0.09586 0.09990 0.11404 0.12223 0.12983 0.14046 0.14337 0.14962 0.15317 0.15706 0.16028 0.16930 0.17683 0.18048 0.18521 0.18958 0.19492 0.19720 0.19942 0.20373 0.21762 0.21867 0.22872 0.23099 0.24456 0.25066 0.25530 0.26904 0.28027 0.28568 0.29611 0.30056 0.30711 0.30770 0.31127 0.33853 0.33976 0.34869 0.36128 0.36886 0.38269 0.38672 0.40389 0.41929 0.44445 0.45610 0.47299 0.48871 0.49897 0.50606 0.51901 0.53810 0.56421 0.61076 0.64325 0.66768 0.73736 0.77480 0.80856 0.83763 0.84348 0.85044 0.87275 0.90711 0.94731 0.96064 0.96576 0.97122 0.98961 0.99344 1.00885 1.01348 1.03348 1.04981 1.07674 1.08516 1.09353 1.11549 1.12061 1.13354 1.16310 1.16532 1.16903 1.18276 1.19321 1.21373 1.23774 1.27474 1.36971 1.48559 1.56118 1.63043 22.47788 22.51937 22.56182 22.59542 22.61127 22.63529 22.66173 22.67984 22.68866 31.51443 41.47667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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0.04095 -0.01326 0.03581 0.04222 -0.08253 -0.07225 -0.01182 0.26092 -0.04334 -0.14880 -0.24931 -0.10348 -0.06358 -0.03566 -0.01054 -0.03359 -0.08375 -0.18517 0.11895 0.07840 0.05271 -0.01552 -0.26431 -0.01097 -0.00204 -0.00050 0.00917 0.01955 0.00813 0.00328 0.00041 -0.00242 -0.01151 -0.03404 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 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85949 0.94843 0.90573 1.09074 1.18505 1.15467 0.38401 0.40044 0.38212 1.15936 0.83101 0.83294 0.76096 0.89202 1.00593 1.14488 0.08079 0.24975 0.33251 1.17430 0.81424 0.72341 0.61747 0.85803 0.87848 0.91587 0.05112 0.14206 0.19245 1.17431 0.81422 0.72405 0.61776 0.85863 0.87760 0.91505 0.04449 0.14175 0.19985 1.17430 0.81420 0.72405 0.61917 0.85705 0.87938 0.92042 0.06285 0.14714 0.19414 1.17432 0.81424 0.72487 0.61190 0.85853 0.87683 0.91387 0.04005 0.13952 0.19798 1.17435 0.81425 0.73174 0.61889 0.81740 0.86749 0.93553 0.03242 0.12584 0.25620 1.17431 0.81428 0.72456 0.60687 0.85265 0.87948 0.91657 0.04729 0.14209 0.19799 1.17435 0.81427 0.73453 0.60711 0.81162 0.87829 0.93930 0.03398 0.13130 0.23503 1.17426 0.81436 0.72498 0.68419 0.88345 0.89932 0.91580 0.16777 0.19878 0.23288 1.17443 0.81421 0.74369 0.61275 0.73646 0.86992 0.96879 0.05526 0.11922 0.23659 0.51351 0.29826 0.51337 0.29791 0.51350 0.29559 0.51352 0.29890 0.51222 0.27022 0.51330 0.30601 0.51346 0.29882 0.51348 0.29945 0.51303 0.30627 0.51620 0.27500 0.51416 0.29042 0.51415 0.29109 0.50643 0.25257 0.51556 0.28987 0.51110 0.28519 0.51093 0.27932 0.51095 0.27944 0.51139 0.27310 0.51690 0.27619 0.51342 0.27914 0.49134 0.17508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.443059 -0.290157 -0.367432 -0.367712 -0.392689 -0.352100 -0.374101 -0.356097 -0.359789 -0.695793 -0.331312 0.188233 0.188723 0.190910 0.187579 0.217557 0.180692 0.187715 0.187062 0.180698 0.208802 0.195427 0.194761 0.241005 0.194565 0.203706 0.209751 0.209608 0.215514 0.206918 0.207436 0.333577 0.00000 6.88618133e-01 2.72130626e-01 -2.02573805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7503 0.6917 -0.5149 1.9512 -88.9987 -71.1606 -69.1445 -4.2229 7.4453 -2.9991 -12.5641 5.2740 7.2901 -4.2229 7.4453 -2.9991 109.9153 5.8177 -7.7911 -14.6727 24.6041 -63.1603 -13.2624 2.0348 -1.3596 12.3699 -8383.5823 -243.7438 -136.4948 -283.2603 470.3469 -61.0419 0.3845 41.1307 0.2483 -1205.0122 -1169.8670 -53.9999 -57.5935 11.3268 -16.6377 0 -484.8480537 7.942E-9 3.568E-5 -9.341094,3.9210965,5.4199975,-3.1396473,5.5354199,-2.2297588 C01 [X(C9H21N1O1)] 0.6886181 0.2721306 -0.2025738 @ 0.000109864 -0.000119435 -0.000071873 -0.000060589 -0.000063507 -0.000056639 0.000005537 -0.000011490 -0.000002636 0.000002695 0.000015830 0.000002275 -0.000000757 0.000007286 0.000013032 0.000003233 -0.000019250 0.000004915 0.000053114 0.000077846 0.000014944 0.000022376 0.000045633 -0.000005699 -0.000003784 0.000019379 0.000018604 -0.000063415 -0.000028200 0.000004729 -0.000190526 0.000089656 -0.000035122 0.000001876 -0.000003014 0.000007255 -0.000002990 0.000000037 0.000006385 -0.000000527 0.000004618 -0.000005211 0.000001205 -0.000007901 -0.000007992 -0.000003456 -0.000004090 -0.000011588 0.000005833 -0.000004841 -0.000013277 0.000002550 0.000006596 0.000008913 -0.000001773 -0.000002197 0.000006590 -0.000001740 -0.000018161 0.000001685 0.000010043 -0.000014634 0.000005191 0.000001227 -0.000002779 -0.000002962 -0.000002497 -0.000013964 -0.000004770 0.000025470 0.000017440 0.000016798 0.000005473 0.000004905 0.000017749 0.000004789 -0.000002932 0.000000348 0.000013753 0.000006335 0.000008397 0.000011587 -0.000004354 0.000006791 0.000015821 0.000004748 0.000000677 -0.000016060 0.000035877 -0.000010368 0.000011184 -0.000024947 -0.000003753 0.000040486 0.000009510 0.000086614 138.1024 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,2,1/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s2;s8;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000276950 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,2,1/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s2;s8;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29987.inp" -scrdir="/scratch/" chk=000276950-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000045 0.036053 0.011654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.527918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.9682361631 152 348 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,2,1/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s2;s8;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.787853 0.000000 7.556540 3.875868 0.000000 8.844258 5.070650 1.545455 0.000000 6.269857 2.491995 1.544991 2.578675 0.000000 10.135084 6.419113 2.581832 1.545383 3.962595 0.000000 4.990939 1.480015 2.572030 3.954750 1.540703 5.153861 0.000000 11.424576 7.653125 3.965531 2.582497 5.161168 1.545986 6.500889 0.000000 2.500046 1.477252 5.065244 6.395474 3.845089 7.646531 2.494745 8.966197 0.000000 12.709714 8.979593 5.158153 3.960979 6.503098 2.576328 7.730182 1.544200 10.222668 0.000000 1.471884 2.476450 6.339004 7.535388 4.959496 8.891790 3.834014 10.116476 1.540789 11.452853 0.000000 7.684663 4.170340 1.110207 2.179392 2.182850 2.807462 2.804923 4.250449 5.203945 5.271652 6.569232 0.000000 7.669744 4.174388 1.110201 2.179137 2.180826 2.810785 2.801721 4.253411 5.202499 5.276337 6.533389 1.776389 0.000000 8.939360 5.192871 2.180138 1.110034 2.807243 2.180359 4.242671 2.811855 6.565490 4.251113 7.579544 3.095002 2.533133 0.000000 8.949350 5.186567 2.180299 1.110343 2.805912 2.179873 4.243003 2.810121 6.564217 4.249117 7.607201 2.536153 3.095045 1.775945 0.000000 6.386918 2.716037 2.189271 2.821732 1.107293 4.265523 2.165684 5.295352 4.106270 6.699619 5.009527 3.103096 2.545104 2.595236 3.140479 0.000000 6.419802 2.724204 2.178211 2.807650 1.111407 4.248171 2.177222 5.277727 4.121624 6.680251 5.071796 2.532924 3.095371 3.134748 2.576530 1.778195 0.000000 10.222525 6.606495 2.812611 2.181303 4.253829 1.110316 5.274766 2.179808 7.740780 2.802596 9.034330 3.132179 2.584590 2.536544 3.096350 4.462059 4.786204 0.000000 10.229287 6.599780 2.811147 2.181128 4.251476 1.110343 5.273137 2.179790 7.737733 2.801934 9.055710 2.579366 3.135638 3.096468 2.536424 4.798568 4.439432 1.775956 0.000000 5.216384 2.173468 2.773849 4.225382 2.182240 5.240889 1.120701 6.655622 2.795863 7.776261 4.243155 2.542072 3.082943 4.764191 4.432672 3.091488 2.556574 5.412650 5.121165 0.000000 5.124993 2.104317 2.829629 4.261077 2.176029 5.302834 1.108781 6.704367 2.730874 7.840715 4.104317 3.173981 2.604556 4.438043 4.793440 2.498384 3.092351 5.188819 5.493922 1.786382 0.000000 11.496999 7.733166 4.251346 2.808773 5.277409 2.178341 6.678347 1.109223 9.086791 2.182172 10.148052 4.783068 4.443382 2.581451 3.131384 5.176673 5.457143 2.533171 3.093512 7.008406 6.816645 0.000000 11.502131 7.726525 4.249773 2.807823 5.274624 2.178278 6.676317 1.109294 9.083379 2.182349 10.166132 4.440608 4.784317 3.132023 2.578367 5.468182 5.154882 3.093496 2.533628 6.785373 7.050877 1.774625 0.000000 4.046807 1.030578 4.120223 5.139820 2.666215 6.554078 2.083902 7.685721 2.086108 9.065649 2.692717 4.343877 4.654008 5.306032 5.032449 2.957642 2.457254 6.904895 6.695339 2.550876 2.974395 7.796395 7.610551 0.000000 2.797396 2.101735 5.164285 6.561627 4.119034 7.711332 2.694195 9.084675 1.110137 10.270172 2.176370 5.361871 5.061074 6.678100 6.907018 4.288803 4.651510 7.645250 7.843965 3.064604 2.457199 9.167712 9.333230 2.978094 0.000000 2.677692 2.185080 5.333218 6.723943 4.270065 7.881450 2.855746 9.249844 1.117882 10.440059 2.173155 5.235945 5.531887 7.061742 6.830547 4.769830 4.435293 8.019420 7.814515 2.700084 3.201647 9.496724 9.323731 2.534685 1.788317 0.000000 12.818177 9.151905 5.316216 4.283228 6.720988 2.842346 7.850380 2.197909 10.332313 1.106518 11.601330 5.491357 5.200028 4.473631 4.813208 6.860355 7.068578 2.615446 3.163246 7.933221 7.804077 2.548144 3.108407 9.358234 10.260388 10.584432 0.000000 12.823421 9.146824 5.315521 4.283018 6.719309 2.842758 7.849246 2.197975 10.329909 1.106507 11.617822 5.194541 5.496597 4.814727 4.471319 7.084722 6.836931 3.164833 2.615184 7.736308 8.011375 3.108290 2.548104 9.203536 10.410099 10.429172 1.785671 0.000000 13.611700 9.849196 6.098608 4.781158 7.358065 3.540102 8.660985 2.204974 11.141365 1.105614 12.316031 6.261958 6.266116 4.940075 4.937973 7.478327 7.459309 3.819119 3.818835 8.750434 8.807211 2.530654 2.531177 9.881125 11.222780 11.390032 1.787455 1.787477 0.000000 2.044731 2.745922 6.550715 7.639378 5.108854 9.047440 4.166705 10.197101 2.188564 11.577028 1.104514 6.730204 6.918398 7.721509 7.549618 5.213542 4.977434 9.319986 9.176351 4.493865 4.684381 10.257431 10.126177 2.526933 3.098987 2.546832 11.827548 11.713733 12.397095 0.000000 2.147681 2.717864 6.449432 7.543442 5.028013 8.939435 4.082842 10.094839 2.179491 11.466074 1.109069 6.856341 6.574838 7.424807 7.671545 4.831899 5.224156 9.033584 9.235748 4.734891 4.222977 10.005221 10.186994 3.023661 2.505375 3.093829 11.575766 11.734747 12.289962 1.794808 0.000000 0.990460 4.079153 7.684375 9.023385 6.483666 10.254380 5.136050 11.584862 2.722355 12.823765 2.022587 7.848633 7.654013 9.083462 9.245600 6.551618 6.792102 10.234417 10.376559 5.402091 5.054450 11.630368 11.754740 4.549942 2.607281 2.991715 12.846996 12.961027 13.751785 2.877454 2.408378 0.000000 C9H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,2,1/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s2;s8;s1s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.0889588 0.1884740 0.1863321 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= 5886 NPrTT= 28735 LenC2= 5008 LenP2D= 16350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.88D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 144 145 145 145 145 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -484.544777138524 -484.633964328119 -0.089187189595 -484.840052836686 -0.206088508567 -484.844148138218 -0.004095301533 -484.847867549697 -0.003719411479 -484.847916493971 -0.000048944274 -484.847920465476 -0.000003971505 -484.848033572763 -0.000113107287 -484.848033625774 -0.000000053011 -484.848033652210 -0.000000026436 -484.848033661806 -0.000000009595 -484.848033662834 -0.000000001028 -484.848033662858 -0.000000000024 -484.848033662859 -0.000000000001 -484.848033663 14 4.822357506891e+02 -2.311722655634e+03 7.526706351187e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491728. IVT= 90010 IEndB= 90010 NGot= 939524096 MDV= 871823081 LenX= 871823081 LenY= 871799536 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69411014. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.86D-15 1.01D-09 XBig12= 9.45D+01 2.39D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.86D-15 1.01D-09 XBig12= 4.02D+00 3.53D-01. 96 vectors produced by pass 2 Test12= 4.86D-15 1.01D-09 XBig12= 1.06D-02 1.75D-02. 95 vectors produced by pass 3 Test12= 4.86D-15 1.01D-09 XBig12= 1.18D-06 1.21D-04. 35 vectors produced by pass 4 Test12= 4.86D-15 1.01D-09 XBig12= 2.80D-11 4.98D-07. 3 vectors produced by pass 5 Test12= 4.86D-15 1.01D-09 XBig12= 9.37D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.997 1.193 96.731 -0.229 -2.053 90.256 169.862 3.318 158.775 0.915 -5.022 155.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969.900S 2018-03-21T02:28:40.000+01:00 -18.75553 -13.97887 -9.93822 -9.91755 -9.91551 -9.88837 -9.88829 -9.88663 -9.88579 -9.88459 -9.87815 -0.92073 -0.81961 -0.72585 -0.69928 -0.66725 -0.63556 -0.58946 -0.55205 -0.54091 -0.51400 -0.50961 -0.44745 -0.43463 -0.42204 -0.40796 -0.40053 -0.37833 -0.37444 -0.36919 -0.35443 -0.34554 -0.32882 -0.32457 -0.32042 -0.31436 -0.29400 -0.29181 -0.27842 -0.27702 -0.27256 -0.27147 -0.26172 -0.21472 -0.16734 0.03588 0.07032 0.08377 0.08930 0.09586 0.09990 0.11404 0.12223 0.12983 0.14046 0.14337 0.14962 0.15317 0.15706 0.16028 0.16930 0.17683 0.18048 0.18521 0.18958 0.19492 0.19720 0.19942 0.20373 0.21762 0.21867 0.22872 0.23099 0.24456 0.25066 0.25530 0.26904 0.28027 0.28570 0.29613 0.30056 0.30711 0.30771 0.31127 0.33853 0.33976 0.34869 0.36128 0.36887 0.38269 0.38672 0.40389 0.41929 0.44445 0.45610 0.47300 0.48871 0.49897 0.50606 0.51901 0.53811 0.56421 0.61077 0.64326 0.66768 0.73736 0.77480 0.80856 0.83763 0.84348 0.85044 0.87275 0.90711 0.94731 0.96064 0.96576 0.97123 0.98961 0.99344 1.00885 1.01348 1.03348 1.04982 1.07675 1.08516 1.09353 1.11549 1.12061 1.13355 1.16311 1.16532 1.16903 1.18276 1.19321 1.21373 1.23774 1.27475 1.36971 1.48559 1.56118 1.63043 22.47789 22.51938 22.56182 22.59542 22.61128 22.63529 22.66173 22.67984 22.68866 31.51443 41.47668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.443072 -0.290195 -0.367459 -0.367696 -0.392662 -0.352102 -0.374081 -0.356075 -0.359721 -0.695811 -0.331261 0.188235 0.188732 0.190900 0.187580 0.217547 0.180689 0.187718 0.187057 0.180692 0.208793 0.195424 0.194756 0.240995 0.194548 0.203692 0.209754 0.209612 0.215518 0.206901 0.207421 0.333574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.109498 -0.049201 0.009507 0.010785 0.005574 0.022672 0.015405 0.034104 0.038518 -0.060927 0.083060 0.00000 6.95176801e-01 -2.73822198e-01 1.76134269e-01 1.45996914e+02 1.19276354e+00 9.67312432e+01 -2.28834343e-01 -2.05314573e+00 9.02560913e+01 -6.0305 0.0003 0.0006 0.0009 5.8876 25.8956 37.4347 39.8715 56.3288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6950 39.8641 55.0086 62.4833 97.0343 104.7656 113.3005 133.6516 148.5397 163.9267 197.3259 208.3304 225.6199 300.3613 322.4521 377.6181 409.6445 481.4719 513.6663 684.5410 724.3213 735.6723 769.9627 811.9304 834.5858 887.6381 917.3943 951.3064 993.1923 998.6528 1010.4149 1032.0104 1050.6507 1062.5806 1071.2238 1080.3790 1085.5389 1113.2189 1126.6370 1147.0910 1185.3834 1206.7757 1227.5736 1240.1954 1267.5110 1270.6850 1274.9363 1279.8111 1290.9824 1292.7438 1296.2307 1317.1405 1338.9376 1352.5733 1356.0472 1371.5641 1387.6137 1394.3524 1456.3857 1463.4806 1464.4902 1468.4678 1472.8851 1475.1851 1476.0261 1482.3347 1488.1993 1490.4311 1497.9517 2848.2691 2882.0377 2951.8783 2952.7527 2956.1268 2962.7715 2969.5082 2971.7905 2979.3397 2985.4841 2986.7912 2992.9225 2997.6065 3014.5765 3032.0943 3045.7412 3065.9280 3068.3304 3071.0585 3421.6825 3562.9856 4.3986 4.2977 1.6067 3.4370 1.7245 3.5938 2.6066 1.8162 2.3016 2.3086 4.2004 3.5824 1.1285 1.6487 1.7076 4.0890 3.1939 3.1325 3.5685 1.2822 1.0633 1.0863 1.1284 1.1053 1.1877 1.8894 1.2074 4.4616 2.9163 1.6091 2.4107 2.7497 2.9341 1.6604 2.3692 2.1041 2.4139 1.2985 2.2572 4.0874 1.7999 1.4941 1.3430 1.3650 1.2074 1.2260 1.2051 1.0470 1.1713 1.1579 1.1169 1.3241 1.3390 1.5210 1.6539 1.3088 1.2171 1.4360 1.1986 1.0723 1.0688 1.0711 1.0725 1.0732 1.0434 1.0823 1.0931 1.0963 1.0852 1.0711 1.0685 1.0589 1.0594 1.0626 1.0612 1.0588 1.0367 1.0745 1.0780 1.0966 1.0840 1.0993 1.1020 1.1032 1.1029 1.1026 1.1007 1.0993 1.0738 1.0662 0.0017 0.0040 0.0029 0.0079 0.0096 0.0232 0.0197 0.0191 0.0299 0.0366 0.0964 0.0916 0.0338 0.0876 0.1046 0.3435 0.3158 0.4278 0.5548 0.3540 0.3287 0.3464 0.3941 0.4293 0.4874 0.8771 0.5987 2.3789 1.6949 0.9455 1.4501 1.7255 1.9083 1.1046 1.6018 1.4470 1.6759 0.9481 1.6881 3.1688 1.4901 1.2820 1.1924 1.2370 1.1429 1.1663 1.1541 1.0104 1.1501 1.1401 1.1057 1.3535 1.4143 1.6395 1.7919 1.4506 1.3808 1.6449 1.4979 1.3531 1.3506 1.3609 1.3708 1.3760 1.3394 1.4012 1.4263 1.4348 1.4346 5.1199 5.2290 5.4364 5.4421 5.4708 5.4882 5.5011 5.3943 5.6194 5.6612 5.7639 5.7208 5.8199 5.9006 5.9757 6.0281 6.1064 6.1057 6.1084 7.4069 7.9750 0.3616 0.1808 1.1971 1.0149 2.5545 0.7137 3.4184 2.1787 3.8250 4.5231 0.1991 0.2457 0.0043 46.5221 121.1161 0.3952 14.9938 4.7993 3.5365 92.9866 14.1729 0.7558 2.9601 7.1057 0.1742 4.5129 0.7434 71.1094 16.3941 3.8002 6.6862 15.6761 2.3738 0.5500 10.6916 0.8170 2.9859 56.6965 2.4130 50.6470 3.0273 7.7179 1.9583 0.4800 0.5228 1.3215 0.9150 0.2861 0.3560 0.4714 0.3462 5.0343 13.4631 6.1440 0.7452 5.2435 11.3421 4.4196 32.5231 0.4217 0.0253 1.8651 0.8329 2.1364 12.1399 3.7737 10.3748 10.9819 7.6751 90.5572 103.6088 0.9320 0.8641 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