Gaussian 09 GINC-KIMIK2076 CBGUSER 000218530 EM64L-G09RevD.01 29-Nov-2017 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:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7;s8;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24303.inp" -scrdir="/scratch/" chk=000218530.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 000218530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 6 11 23 4 5 6 12 7 13 14 8 15 16 17 18 9 19 20 10 21 22 24 25 26 27 28 29 30 1.2202 1.4807 1.3939 1.0128 1.5421 1.5415 1.5478 1.1208 1.535 1.1083 1.107 1.5342 1.1097 1.1062 1.1191 1.1118 1.527 1.1084 1.1079 1.527 1.1073 1.109 1.0958 1.0958 1.0962 1.096 1.0955 1.0962 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 4 4 4 5 5 6 3 3 3 7 7 13 3 3 3 8 8 15 2 2 2 3 3 17 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 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 23 23 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 2 30 30 121.4867 116.2544 121.8215 112.2493 108.8072 108.1128 112.5902 107.3145 107.5586 112.2585 109.6762 110.0781 109.1013 109.7912 105.7216 114.3361 108.5741 109.5065 109.1612 109.7518 105.0956 111.9631 108.5035 108.8579 109.7155 110.8524 106.7846 111.6325 109.8664 109.8547 109.7059 109.6799 105.9419 111.6931 110.1897 109.6018 109.7005 109.7011 105.7831 111.1577 111.6957 111.6339 107.4153 107.3288 107.374 111.1446 111.8217 111.6215 107.4003 107.2687 107.3411 121.6319 123.7533 114.594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 23 23 23 6 6 23 23 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 17 18 3 17 18 1 30 1 30 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 110.2181 -11.0163 -126.8714 -62.3233 176.4424 60.5873 3.4813 -178.1172 175.6063 -5.9922 -68.5062 170.0363 54.1181 166.1998 44.7422 -71.1759 49.6669 -71.7906 172.2912 -65.3653 56.7762 171.0131 57.8284 179.9699 -65.7932 175.9902 -61.8683 52.3685 -172.4355 -51.9032 65.7915 62.4699 -176.9978 -59.3031 -55.5483 64.984 -177.3213 -179.2778 58.7848 -57.3814 -57.4917 -179.4291 64.4047 57.9359 -64.0015 179.8323 178.5349 -59.2679 56.7457 56.7148 178.9119 -65.0745 -57.9753 64.2218 -179.7646 179.9719 -60.0691 60.1644 -57.9982 61.9608 -177.8057 57.9747 177.9338 -61.8327 179.8901 59.8738 -60.396 57.4125 -62.6037 177.1265 -58.378 -178.3943 61.3359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5148 LenP2D= 17467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.08D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00200 0.00246 0.00304 0.00315 0.00324 0.00408 0.00437 0.01036 0.01780 0.03244 0.03407 0.03508 0.03548 0.03589 0.04190 0.04677 0.04742 0.04804 0.04823 0.04914 0.05276 0.05407 0.05471 0.05490 0.05552 0.05575 0.07949 0.08289 0.08364 0.08552 0.09015 0.09797 0.12124 0.12178 0.12489 0.12608 0.12862 0.14847 0.15952 0.16001 0.16002 0.16005 0.16016 0.16050 0.16165 0.17412 0.17989 0.21759 0.21789 0.21829 0.22091 0.22627 0.22868 0.24122 0.28094 0.28733 0.29025 0.29607 0.29699 0.29831 0.31347 0.31679 0.32226 0.32450 0.32691 0.32741 0.32762 0.32828 0.32913 0.33013 0.33051 0.33386 0.33904 0.34101 0.34133 0.34139 0.34173 0.34246 0.34444 0.36291 0.45094 0.45815 0.82603 RFO step: Lambda=-1.08119230D-08. 1 2 0.00066107 0.00000026 0.00000018 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.38747 2.78652 2.60959 1.93052 2.93467 2.93795 2.93967 2.09842 2.92181 2.09779 2.09814 2.92532 2.09432 2.09812 2.08727 2.09136 2.91800 2.09377 2.09615 2.91898 2.09623 2.09330 2.08910 2.09138 2.09055 2.08911 2.09151 2.09058 2.10740 2.13735 2.07784 2.06734 1.98581 1.89882 1.87576 1.96664 1.87121 1.85892 2.00042 1.89056 1.92031 1.89095 1.90503 1.85037 2.02494 1.89938 1.89677 1.89401 1.90115 1.83863 1.99283 1.86137 1.89436 1.90012 1.92729 1.88398 1.96275 1.91996 1.90425 1.90588 1.91125 1.85674 1.95796 1.92412 1.91648 1.90439 1.90573 1.85205 1.94557 1.93846 1.93671 1.88100 1.88165 1.87766 1.94735 1.93937 1.93554 1.88196 1.88120 1.87551 2.17654 2.14557 1.96105 1.63710 -0.46226 -2.48804 -1.46512 2.71871 0.69293 0.01417 -3.13524 3.11661 -0.03280 -1.02112 -3.13451 1.13329 3.05395 0.94056 -1.07482 1.04772 -1.06568 -3.08105 -1.03647 1.10458 3.09826 1.13561 -3.00652 -1.01284 -3.10792 -0.96686 1.02682 -3.04674 -0.96917 1.09626 1.01735 3.09492 -1.12284 -1.02959 1.04797 3.11340 -3.03233 1.12244 -0.90817 -0.91915 -3.04756 1.20502 1.08828 -1.04013 -3.07074 -3.12346 -0.99728 1.03721 1.01584 -3.14116 -1.10668 -0.97731 1.14887 -3.09983 -3.13635 -1.03846 1.04930 -0.99996 1.09792 -3.09750 1.02667 3.12455 -1.07087 3.14134 1.04040 -1.04448 1.00393 -1.09701 3.10129 -1.01319 -3.11413 1.08417 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00026 -0.00023 -0.00026 -0.00077 -0.00077 -0.00073 -0.00079 -0.00079 -0.00076 -0.00080 -0.00080 -0.00076 -0.00077 -0.00076 -0.00076 -0.00079 -0.00078 -0.00078 -0.00076 -0.00075 -0.00075 2.38744 2.78655 2.60960 1.93052 2.93467 2.93796 2.93968 2.09841 2.92183 2.09779 2.09815 2.92531 2.09431 2.09813 2.08731 2.09134 2.91798 2.09378 2.09614 2.91898 2.09623 2.09331 2.08911 2.09137 2.09055 2.08912 2.09151 2.09058 2.10737 2.13730 2.07777 2.06746 1.98585 1.89879 1.87579 1.96667 1.87122 1.85885 2.00041 1.89060 1.92027 1.89097 1.90501 1.85038 2.02497 1.89934 1.89676 1.89402 1.90115 1.83865 1.99284 1.86160 1.89425 1.90006 1.92724 1.88397 1.96280 1.91991 1.90423 1.90587 1.91128 1.85672 1.95801 1.92410 1.91648 1.90440 1.90571 1.85203 1.94556 1.93851 1.93671 1.88098 1.88163 1.87767 1.94736 1.93933 1.93558 1.88197 1.88118 1.87552 2.17650 2.14561 1.96105 1.63646 -0.46299 -2.48883 -1.46562 2.71813 0.69229 0.01428 -3.13531 3.11658 -0.03301 -1.02089 -3.13434 1.13346 3.05415 0.94070 -1.07469 1.04800 -1.06545 -3.08083 -1.03622 1.10485 3.09852 1.13588 -3.00625 -1.01257 -3.10772 -0.96666 1.02702 -3.04740 -0.96959 1.09576 1.01664 3.09445 -1.12338 -1.03028 1.04753 3.11288 -3.03262 1.12216 -0.90840 -0.91937 -3.04778 1.20485 1.08807 -1.04034 -3.07090 -3.12372 -0.99751 1.03695 1.01561 -3.14136 -1.10691 -0.97757 1.14864 -3.10009 -3.13711 -1.03923 1.04857 -1.00075 1.09713 -3.09825 1.02587 3.12375 -1.07163 3.14057 1.03964 -1.04525 1.00314 -1.09778 3.10051 -1.01395 -3.11487 1.08342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.003092 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.503355e-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 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 6 11 23 4 5 6 12 7 13 14 8 15 16 17 18 9 19 20 10 21 22 24 25 26 27 28 29 30 1.2634 1.4746 1.3809 1.0216 1.553 1.5547 1.5556 1.1104 1.5462 1.1101 1.1103 1.548 1.1083 1.1103 1.1045 1.1067 1.5441 1.108 1.1092 1.5447 1.1093 1.1077 1.1055 1.1067 1.1063 1.1055 1.1068 1.1063 1.1152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 4 4 4 5 5 6 3 3 3 7 7 13 3 3 3 8 8 15 2 2 2 3 3 17 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 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 23 23 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 2 30 30 122.4612 119.0516 118.45 113.7787 108.7945 107.4734 112.6804 107.2124 106.5083 114.6156 108.3212 110.0256 108.3433 109.15 106.0186 116.0205 108.8263 108.677 108.5186 108.9281 105.3457 114.1807 106.6488 108.5386 108.8688 110.4258 107.9441 112.4573 110.0054 109.1053 109.1986 109.5066 106.3832 112.1828 110.2437 109.8064 109.1136 109.1905 106.1145 111.4727 111.0656 110.9655 107.7731 107.8109 107.5821 111.5752 111.1176 110.8984 107.8283 107.7846 107.4589 124.7064 122.9324 112.3596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 23 23 23 6 6 23 23 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 17 18 3 17 18 1 30 1 30 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 93.7988 -26.4856 -142.5544 -83.9451 155.7706 39.7018 0.8118 -179.636 178.5686 -1.8792 -58.5058 -179.5945 64.933 174.9787 53.89 -61.5825 60.0299 -61.0588 -176.5313 -59.3856 63.2881 177.5175 65.0654 -172.2609 -58.0315 -178.0707 -55.3971 58.8324 -174.5651 -55.5294 62.8109 58.2899 177.3256 -64.3341 -58.9914 60.0443 178.3846 -173.7397 64.3112 -52.0342 -52.6632 -174.6123 69.0423 62.3538 -59.5953 -175.9407 -178.9613 -57.1401 59.4275 58.2034 -179.9754 -63.4078 -55.9959 65.8253 -177.6071 -179.6994 -59.4994 60.1207 -57.2936 62.9064 -177.4736 58.8237 179.0237 -61.3562 179.9855 59.6105 -59.8445 57.5211 -62.8539 177.6911 -58.0514 -178.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7;s8;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283797 0.000000 3.831323 2.510425 0.000000 4.766205 3.839805 1.542093 0.000000 4.927494 3.059515 1.541514 2.560171 0.000000 2.816942 1.480689 1.547750 2.512469 2.569982 0.000000 5.861120 5.033461 2.554925 1.535026 3.146030 3.883938 0.000000 5.754444 3.684234 2.584380 3.151551 1.534156 3.087418 3.930244 0.000000 6.968664 6.327691 3.911040 2.532998 4.529157 5.031633 1.526957 5.016052 0.000000 7.011659 4.818008 3.929898 4.524113 2.533226 4.506126 4.997007 1.527002 6.041718 0.000000 1.220187 1.393873 3.524660 4.753458 4.287722 2.508239 5.866895 5.062850 7.126401 6.173196 0.000000 3.567778 2.705439 1.120836 2.170029 2.158928 2.167602 2.702738 3.517057 4.138997 4.691233 3.359442 0.000000 4.410551 4.003332 2.181154 1.108340 3.507498 2.625303 2.167535 4.080940 2.751088 5.527272 4.672406 2.579467 0.000000 5.410803 4.236928 2.185323 1.107013 2.767087 2.847155 2.175436 2.771962 2.764874 4.131154 5.310913 3.093007 1.766015 0.000000 5.739043 4.053942 2.167355 2.764638 1.109687 3.514622 2.761795 2.168551 4.130813 2.746806 5.175853 2.481238 3.812085 3.042967 0.000000 4.749073 2.775384 2.176853 3.505443 1.106184 2.860865 4.064694 2.173548 5.520501 2.764647 3.910497 2.430502 4.337280 3.815006 1.759095 0.000000 2.366094 2.120513 2.194661 2.685368 3.530943 1.119095 4.051181 4.093725 5.009178 5.561766 2.576072 2.534304 2.316017 3.143447 4.345980 3.876140 0.000000 3.623604 2.119571 2.203755 2.814818 2.832808 1.111751 4.293007 2.750268 5.274932 4.178082 3.258116 3.105663 2.988373 2.701646 3.837988 3.250793 1.790789 0.000000 6.432448 5.272983 2.794728 2.177423 2.796047 4.267164 1.108379 3.520812 2.168285 4.308463 6.241806 3.003944 3.088635 2.539258 2.092013 3.701214 4.685672 4.596501 0.000000 5.604436 5.074904 2.783268 2.176920 3.524166 4.112218 1.107908 4.617784 2.167599 5.657524 5.695137 2.462042 2.531971 3.093239 3.103747 4.229129 4.165938 4.761906 1.769329 0.000000 5.318842 3.195316 2.841027 3.547778 2.180002 2.740866 4.633109 1.107321 5.691190 2.167464 4.581967 3.823775 4.268975 3.128463 3.091627 2.543172 3.758605 2.133656 4.419303 5.281694 0.000000 6.202446 4.342420 2.813164 2.790239 2.173734 3.401037 3.520200 1.109013 4.330950 2.168738 5.688324 3.836280 3.706059 2.091686 2.534181 3.090196 4.221038 2.939416 3.174996 4.407412 1.767516 0.000000 3.193213 1.012809 2.821748 4.260288 2.823293 2.131897 5.357722 3.317297 6.721203 4.199912 2.111255 3.090732 4.642414 4.544752 3.834283 2.275491 3.015221 2.495696 5.391304 5.461951 2.815975 4.174155 0.000000 7.804726 7.186251 4.724768 3.491281 5.191560 5.970410 2.177242 5.758653 1.095843 6.615773 7.953594 4.799795 3.761072 3.774903 4.593997 6.126282 5.977971 6.277070 2.505120 2.504338 6.541612 5.111704 7.532628 0.000000 7.463710 6.618515 4.243413 2.804034 4.681706 5.251497 2.183905 4.824567 1.095784 5.783496 7.550080 4.718156 3.115238 2.582179 4.343936 5.753087 5.313166 5.264567 2.538358 3.092168 5.483419 3.956928 6.946214 1.766468 0.000000 6.764293 6.461809 4.235589 2.804044 5.148418 5.126686 2.183476 5.673337 1.096231 6.845763 7.105261 4.392959 2.566429 3.128564 4.910101 6.104702 4.862170 5.409719 3.092665 2.536226 6.198355 4.998757 7.000652 1.765848 1.766313 0.000000 7.712430 5.501561 4.751705 5.189508 3.491238 5.141396 5.744813 2.177258 6.624206 1.096028 6.878567 5.619425 6.138989 4.597410 3.759034 3.773900 6.165645 4.600216 5.091613 6.514360 2.500770 2.507699 4.885561 7.230165 6.203002 7.413374 0.000000 6.927767 4.680733 4.258933 5.149485 2.804903 4.712303 5.652845 2.185259 6.841830 1.095456 5.957487 4.867615 6.118831 4.916324 3.106195 2.583136 5.821123 4.495929 4.973967 6.159831 2.543590 3.094236 3.890494 7.397638 6.698189 7.618168 1.766182 0.000000 7.629074 5.528976 4.243879 4.661283 2.806309 5.124052 4.788543 2.183356 5.762770 1.096223 6.847240 4.884191 5.740457 4.328543 2.563660 3.131709 6.129155 4.925456 3.917881 5.436487 3.091426 2.533770 4.964593 6.174173 5.518521 6.680360 1.765308 1.765668 0.000000 2.048411 2.105809 4.381562 5.724187 4.889209 3.466997 6.767918 5.648460 8.095197 6.568282 1.101580 4.150544 5.728264 6.267100 5.757496 4.288811 3.664646 4.125361 7.040477 6.551711 5.138816 6.407405 2.392498 8.879961 8.527220 8.128553 7.272829 6.174307 7.267304 0.000000 1.0477421 0.6086047 0.4115795 -9.89533 -9.89323 -9.88905 -9.88749 -9.88350 -9.87678 -0.96282 -0.83702 -0.74711 -0.70743 -0.67901 -0.62369 -0.60998 -0.55329 -0.54364 -0.52560 -0.49750 -0.48018 -0.43157 -0.41459 -0.41137 -0.39273 -0.38499 -0.37658 -0.36344 -0.35204 -0.34641 -0.33313 -0.32737 -0.32205 -0.32132 -0.30568 -0.29416 -0.28434 -0.27680 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5.886507 4.659988 2.587814 3.122347 6.222598 5.100626 3.810261 5.150889 3.103707 2.541073 5.174834 6.197746 5.872094 6.822680 1.786938 1.784247 0.000000 2.090869 2.079019 4.327457 5.711010 4.747527 3.452581 6.834481 5.641538 8.148847 6.455535 1.115189 4.095725 5.749549 6.186016 5.534211 4.045251 3.661559 4.135312 7.139591 6.654166 5.254478 6.474288 2.295928 8.974063 8.542264 8.151071 7.243524 5.967069 7.075344 0.000000 1.0337988 0.6069457 0.4118213 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5136 LenP2D= 17397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.12D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.338620369096 -483.312941702753 0.025678666343 -483.553872765835 -0.240931063081 -483.402369905901 0.151502859934 -483.647530957360 -0.245161051459 -483.679121568096 -0.031590610736 -483.679535281818 -0.000413713722 -483.679628473212 -0.000093191393 -483.679642479385 -0.000014006174 -483.679693307138 -0.000050827752 -483.679693405082 -0.000000097944 -483.679693394589 0.000000010493 -483.679693443810 -0.000000049221 -483.679693452914 -0.000000009104 -483.679693453047 -0.000000000133 -483.679693453056 -0.000000000009 -483.679693453 16 4.814836663294e+02 -2.407401579065e+03 8.011121024317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05781488e-01 -1.36713268e+00 2.41640995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 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 -0.008935139 0.063277367 -0.011647326 -0.000592912 0.007088324 -0.002569703 -0.004659497 0.007791325 0.000287193 -0.001081143 0.001112216 0.002224437 0.001404488 0.001682300 0.003939866 -0.005175930 0.004128191 -0.001996748 0.001214835 -0.001288149 0.000854033 0.001302209 0.000987999 -0.003011222 0.004787420 0.002180099 0.002653589 0.002312822 -0.004010757 -0.003237112 0.017300739 -0.052095718 0.003421440 0.000887427 -0.001407278 -0.006246906 -0.000503694 0.001006161 0.000892602 0.001117687 0.000046128 -0.000728471 -0.001219255 -0.001651640 -0.000535287 -0.001947344 -0.002173027 0.001048161 -0.001767419 -0.009652050 0.005255188 0.000152269 0.001708230 0.002398553 0.000982249 0.000800114 -0.000591966 -0.001375786 0.000406060 -0.000277238 -0.000196811 -0.001375694 -0.000111050 -0.000513977 -0.001524905 0.000762019 -0.004936677 -0.007440099 0.002852736 0.005168914 0.001818080 0.004095242 0.002404437 -0.004293480 -0.004903362 -0.002965295 0.005249573 -0.002582590 0.001684691 -0.004604948 -0.004483067 -0.005821060 -0.002301027 0.003702795 0.004895665 0.001452214 0.004202834 -0.003923913 -0.006915613 0.004331360 0.063277367 0.009540661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -483.687071701215 -483.687121211697 -0.000049510482 -483.687253304707 -0.000132093009 -483.687250294875 0.000003009832 -483.687253719057 -0.000003424182 -483.687253783683 -0.000000064627 -483.687253795587 -0.000000011904 -483.687253795865 -0.000000000278 -483.687253795941 -0.000000000076 -483.687253795946 -0.000000000005 -483.687253796 10 4.811111838247e+02 -2.398744585400e+03 7.970304522350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 402653184 MDV= 341775236 LenX= 341775236 LenY= 341752891 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.731926 -14.029163 -9.991301 -9.930566 -9.902013 -9.896611 -9.892139 -9.890799 -9.889859 -9.887062 -9.880935 -0.940000 -0.843982 -0.741359 -0.701748 -0.678855 -0.626782 -0.607280 -0.556486 -0.540130 -0.526348 -0.493609 -0.481411 -0.425079 -0.417479 -0.410935 -0.390350 -0.381550 -0.374433 -0.360275 -0.345530 -0.343145 -0.333922 -0.326264 -0.323004 -0.318094 -0.302548 -0.291760 -0.284942 -0.276549 -0.273266 -0.268183 -0.214991 -0.200312 -0.023112 0.041775 0.077133 0.082472 0.089644 0.093570 0.106794 0.122406 0.127083 0.133583 0.140377 0.144833 0.146343 0.153223 0.165509 0.166525 0.171741 0.177860 0.181283 0.184199 0.192832 0.196114 0.201357 0.215020 0.225542 0.227539 0.233960 0.241744 0.250422 0.263193 0.272617 0.277211 0.286602 0.301758 0.308359 0.313624 0.321142 0.332491 0.337296 0.347821 0.362608 0.376460 0.389131 0.399919 0.405276 0.424735 0.431183 0.442791 0.465335 0.477160 0.498308 0.506729 0.528382 0.550990 0.579001 0.599878 0.632327 0.638655 0.679280 0.696926 0.755913 0.769948 0.800265 0.820237 0.858405 0.870080 0.902217 0.924515 0.950276 0.981434 0.982864 1.003150 1.026937 1.047374 1.056222 1.073902 1.081246 1.084373 1.090497 1.098630 1.127138 1.145204 1.166067 1.183994 1.197921 1.231950 1.261151 1.283558 1.305695 1.384653 1.419638 1.498971 1.659953 22.395795 22.470311 22.547605 22.580145 22.629129 22.647842 22.667669 22.675247 22.691643 31.445822 41.523539 29.118396 22.046261 15.958618 15.958285 15.958690 15.958851 15.957932 15.958798 15.957808 15.957675 15.957626 2.499034 2.097803 1.351479 1.349929 1.425031 1.490577 1.395503 1.503002 1.381792 1.396242 1.282737 1.237985 0.887576 1.011426 1.358253 1.060135 1.031151 1.157849 1.049993 1.723786 1.472258 1.538747 1.170654 1.156926 1.151885 1.209700 1.136349 1.170598 1.305920 1.291169 1.219156 1.977617 2.274391 2.099030 1.177949 1.063307 1.101086 1.035821 1.037262 1.286174 1.282025 1.236874 1.036644 1.063660 1.127778 1.091770 1.074885 1.147583 1.084754 1.349435 0.991664 0.898668 1.194007 1.255302 1.236743 1.207870 1.223156 1.515280 1.345456 1.483648 1.491861 1.381079 1.466207 1.278378 1.275566 1.411030 1.606605 1.338461 1.497854 1.764037 1.633441 1.504435 1.755685 1.917526 1.672184 1.764809 1.880418 1.845792 2.432177 2.139332 1.980934 2.185600 2.528120 2.762172 2.269959 3.030119 2.130641 1.980474 2.035937 1.694443 1.940038 2.171958 2.306221 2.514271 2.313091 2.561451 2.997480 2.805096 3.092330 3.007385 2.928158 2.883052 2.915206 2.969929 2.942614 2.805022 2.629981 2.672170 2.769460 2.742986 2.620263 2.647094 2.659685 2.639265 2.695717 2.698623 2.619638 2.653761 2.845897 2.745296 2.689332 3.014827 3.073374 2.808087 3.174138 4.751550 57.397131 57.418066 57.412747 57.406236 57.400626 57.388428 57.383326 57.386972 57.372861 80.074917 105.849307 4.811111838247D+02 PT1921.800S 2017-11-29T02:01:56.000+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 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 -0.236526 -0.309801 0.044675 -0.406248 -0.437625 -0.488764 -0.370098 -0.383014 -0.709470 -0.704200 -0.077341 0.211534 0.199403 0.190108 0.210041 0.189542 0.257630 0.224390 0.201461 0.204754 0.209209 0.212024 0.295770 0.219524 0.213352 0.215983 0.221306 0.208966 0.216069 0.177346 0.00000 -9.89661 -9.89214 -9.89080 -9.88986 -9.88706 -9.88094 -0.94000 -0.84398 -0.74136 -0.70175 -0.67885 -0.62678 -0.60728 -0.55649 -0.54013 -0.52635 -0.49361 -0.48141 -0.42508 -0.41748 -0.41093 -0.39035 -0.38155 -0.37443 -0.36027 -0.34553 -0.34315 -0.33392 -0.32626 -0.32300 -0.31809 -0.30255 -0.29176 -0.28494 -0.27655 -0.27327 -0.26818 -0.21499 -0.20031 -0.02311 0.04177 0.07713 0.08247 0.08964 0.09357 0.10679 0.12241 0.12708 0.13358 0.14038 0.14483 0.14634 0.15322 0.16551 0.16653 0.17174 0.17786 0.18128 0.18420 0.19283 0.19611 0.20136 0.21502 0.22554 0.22754 0.23396 0.24174 0.25042 0.26319 0.27262 0.27721 0.28660 0.30176 0.30836 0.31362 0.32114 0.33249 0.33730 0.34782 0.36261 0.37646 0.38913 0.39992 0.40528 0.42473 0.43118 0.44279 0.46533 0.47716 0.49831 0.50673 0.52838 0.55099 0.57900 0.59988 0.63233 0.63865 0.67928 0.69693 0.75591 0.76995 0.80026 0.82024 0.85840 0.87008 0.90222 0.92451 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1.49793 1.43659 0.12996 0.31878 -0.04704 -1.01103 -0.63793 -0.44299 -0.90226 -0.04470 -0.09515 0.18711 0.22982 0.00984 0.45545 -1.32954 -0.11215 -0.00503 0.00775 -0.00782 -0.01136 -0.00694 -0.00521 0.01417 0.02167 -0.01012 -0.09923 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 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 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 1.13254 0.85921 0.97458 0.86074 1.26535 1.03687 1.06906 0.44337 0.22393 0.40049 1.15921 0.83119 0.83168 0.66956 0.99726 0.97650 1.12923 0.16086 0.13696 0.40172 1.17436 0.81408 0.72410 0.57866 0.85564 0.87090 0.87917 -0.00135 0.01360 0.07418 1.17431 0.81421 0.72244 0.63767 0.86685 0.90486 0.88227 0.06538 0.17696 0.14821 1.17431 0.81422 0.72144 0.65008 0.90860 0.86358 0.88178 0.18505 0.05890 0.16535 1.17432 0.81421 0.72968 0.66053 0.79634 0.94016 0.89692 0.06234 0.24700 0.16104 1.17430 0.81428 0.72400 0.61090 0.86677 0.90002 0.88560 0.08109 0.15957 0.15562 1.17429 0.81430 0.72352 0.61015 0.90878 0.86138 0.88353 0.20030 0.06505 0.14843 1.17426 0.81435 0.72428 0.69049 0.89241 0.89935 0.90766 0.18354 0.19913 0.21269 1.17426 0.81436 0.72420 0.69109 0.91449 0.87574 0.90859 0.22287 0.14916 0.21385 1.17456 0.81437 0.79706 0.35699 0.87995 0.87105 0.75465 0.16042 0.08338 0.17297 0.51480 0.25879 0.51319 0.29231 0.51414 0.29493 0.51475 0.27284 0.51404 0.29597 0.50877 0.23332 0.51505 0.26208 0.51599 0.27960 0.51373 0.28289 0.51692 0.28392 0.51542 0.26917 0.49759 0.20288 0.51123 0.27205 0.51084 0.28034 0.51070 0.27659 0.51111 0.27134 0.51088 0.28434 0.51055 0.27662 0.51192 0.32174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.266150 -0.294143 0.016685 -0.393151 -0.423291 -0.482546 -0.372146 -0.389744 -0.698156 -0.688613 -0.065392 0.226417 0.194495 0.190925 0.212405 0.189982 0.257907 0.222870 0.204407 0.203375 0.199156 0.215407 0.299526 0.216721 0.208828 0.212709 0.217551 0.204781 0.212836 0.166348 0.00000 7.14218534e-01 -1.48349218e+00 -3.14221182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8154 -3.7707 -0.7987 4.2604 -75.8574 -74.7135 -70.2087 13.4821 1.7257 -0.5975 -2.2642 -1.1203 3.3845 13.4821 1.7257 -0.5975 -14.7089 -3.3154 4.3959 6.0888 -45.7056 0.5472 -8.2115 2.2146 -3.1723 5.3076 -2201.5010 -1374.3181 -229.5753 149.0694 -6.6627 52.9678 11.9526 -18.7784 13.4482 -654.8104 -398.6703 -262.1376 -7.5977 4.7605 -0.4374 0 -483.6872538 3.547E-9 9.864E-6 -1.683382,-0.8329082,2.5162902,10.023577,1.283027,-0.4442633 C01 [X(C9H19N1O1)] 0.7142185 -1.4834922 -0.3142212 @ -0.000002808 -0.000036549 -0.000019220 -0.000011839 -0.000024914 -0.000004555 0.000012118 -0.000008256 0.000004476 -0.000004573 0.000013279 0.000000753 -0.000002046 -0.000002910 -0.000002743 -0.000016663 0.000010892 0.000000487 0.000005753 0.000020818 -0.000004197 -0.000009482 -0.000010332 0.000011937 -0.000009108 -0.000011093 -0.000001065 0.000007141 0.000006147 0.000002315 -0.000002631 0.000042054 0.000030942 -0.000006959 0.000000769 -0.000008081 -0.000000296 -0.000002752 -0.000001839 -0.000000591 -0.000004717 -0.000001817 -0.000004182 0.000004695 -0.000001856 -0.000005021 -0.000003054 0.000000260 0.000013550 0.000009157 -0.000008636 -0.000000068 -0.000000516 0.000004359 -0.000002831 -0.000004747 -0.000000469 0.000000343 -0.000002183 0.000001930 0.000008715 -0.000001054 0.000001952 0.000005788 0.000002712 0.000003808 0.000013571 -0.000007440 -0.000007761 -0.000000835 0.000006829 0.000004252 0.000004257 0.000001964 0.000005208 -0.000001849 0.000002163 -0.000002710 0.000001647 -0.000002704 0.000002925 0.000001360 0.000004317 0.000005341 0.000004081 -0.000002093 0.000000077 0.000003457 -0.000000483 -0.000016073 138.1024 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7;s8;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000218530 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7;s8;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25040.inp" -scrdir="/scratch/" chk=000218530-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 000218530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 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 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 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| 0.000114 0.000031 0.032035 0.010054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.220194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 636.9156675438 148 340 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7;s8;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343049 0.000000 3.674678 2.544294 0.000000 4.700133 3.870869 1.552963 0.000000 4.713705 3.074293 1.554697 2.603030 0.000000 2.899059 1.474565 1.555605 2.527492 2.588840 0.000000 5.804564 5.137070 2.608173 1.546156 3.143974 3.943198 0.000000 5.806043 3.799247 2.631541 3.181290 1.548010 3.215771 3.779519 0.000000 6.912523 6.413883 3.972343 2.568849 4.609242 5.085699 1.544141 4.987091 0.000000 6.963055 4.881044 3.988500 4.609388 2.566696 4.607651 4.908270 1.544660 6.102089 0.000000 1.263395 1.380936 3.424899 4.709271 4.125751 2.503433 5.882062 5.082320 7.132402 6.105340 0.000000 3.220283 2.755677 1.110435 2.163410 2.161453 2.152828 2.830753 3.546197 4.217362 4.728026 3.202730 0.000000 4.391341 4.055810 2.174361 1.110103 3.539483 2.687920 2.168699 4.188208 2.738583 5.661777 4.666549 2.479696 0.000000 5.353514 4.186002 2.196663 1.110288 2.899740 2.778633 2.179364 2.899015 2.828193 4.356372 5.219643 3.090840 1.773500 0.000000 5.383911 4.038111 2.181141 2.867709 1.108267 3.529194 2.820716 2.171265 4.305410 2.780750 4.927252 2.446117 3.853819 3.309304 0.000000 4.422584 2.711566 2.180674 3.542033 1.110279 2.805045 4.136818 2.178096 5.641976 2.770483 3.643923 2.467588 4.342973 3.897690 1.764157 0.000000 2.507970 2.080291 2.179740 2.708811 3.529452 1.104537 4.146553 4.219028 5.080589 5.663014 2.585019 2.465801 2.395801 3.063989 4.339607 3.794788 0.000000 3.834855 2.106378 2.201440 2.794234 2.881470 1.106699 4.269579 2.932885 5.268402 4.346201 3.315502 3.084204 3.056992 2.585818 3.902697 3.218482 1.788293 0.000000 6.400358 5.405257 2.901439 2.188687 2.848831 4.326207 1.107977 3.265383 2.176512 4.141302 6.284830 3.258648 3.090666 2.513997 2.298792 3.873248 4.771161 4.533974 0.000000 5.534557 5.210643 2.793679 2.178001 3.384720 4.202177 1.109233 4.375966 2.181430 5.412409 5.733708 2.564225 2.553424 3.091979 2.901378 4.190564 4.328480 4.772783 1.775195 0.000000 5.554222 3.367409 2.879149 3.512989 2.194347 2.882012 4.457877 1.109277 5.586856 2.176829 4.735525 3.877647 4.351011 3.076355 3.096910 2.558153 3.897049 2.307981 4.135653 5.090346 0.000000 6.354378 4.515335 2.888764 2.851396 2.187573 3.610170 3.278782 1.107727 4.244275 2.176677 5.788232 3.864547 3.884184 2.321533 2.527300 3.096905 4.450792 3.223900 2.715056 4.092078 1.771911 0.000000 3.231566 1.021585 3.056943 4.433663 3.091155 2.163556 5.640088 3.552533 6.971546 4.392941 2.072378 3.408992 4.800614 4.601502 4.101824 2.520953 2.978562 2.418815 5.724270 5.784169 3.011990 4.428770 0.000000 7.759129 7.306443 4.800810 3.533967 5.248488 6.045661 2.203697 5.650401 1.105506 6.579994 7.990124 4.928744 3.767680 3.834350 4.734817 6.256285 6.085270 6.272964 2.518075 2.533111 6.378262 4.898941 7.832697 0.000000 7.407452 6.664524 4.317695 2.832704 4.852981 5.263852 2.199472 4.888469 1.106711 5.994749 7.527453 4.804044 3.075377 2.641116 4.678894 5.943387 5.311411 5.212723 2.548736 3.109006 5.396764 3.980871 7.143836 1.787143 0.000000 6.682839 6.520417 4.255081 2.835862 5.192392 5.176973 2.197872 5.701210 1.106272 6.941912 7.084453 4.367024 2.548854 3.212867 5.003869 6.161084 4.933006 5.439633 3.103491 2.542166 6.173323 5.033182 7.204911 1.787219 1.785585 0.000000 7.798670 5.615720 4.825328 5.269822 3.533899 5.288352 5.602152 2.205448 6.629694 1.105511 6.907469 5.670872 6.304678 4.806778 3.797996 3.792845 6.324588 4.820271 4.810560 6.240657 2.520849 2.524629 5.065200 7.110797 6.348579 7.500333 0.000000 6.779651 4.669046 4.291478 5.213172 2.830820 4.739902 5.619523 2.200638 6.933420 1.106778 5.800040 4.899975 6.207602 5.084454 3.144411 2.577806 5.837298 4.576420 4.930381 5.977370 2.549042 3.105571 4.018807 7.430469 6.920251 7.709013 1.787829 0.000000 7.456498 5.561145 4.299449 4.788412 2.829098 5.217505 4.732930 2.197494 5.896505 1.106289 6.695649 4.893304 5.886507 4.659987 2.587814 3.122346 6.222598 5.100625 3.810261 5.150889 3.103707 2.541073 5.174833 6.197746 5.872094 6.822680 1.786938 1.784246 0.000000 2.090868 2.079019 4.327457 5.711010 4.747527 3.452581 6.834480 5.641539 8.148847 6.455536 1.115189 4.095725 5.749549 6.186016 5.534211 4.045251 3.661559 4.135312 7.139591 6.654166 5.254478 6.474288 2.295929 8.974064 8.542264 8.151071 7.243523 5.967069 7.075344 0.000000 C9H19NO 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 0 138.1024 AuxInfo=1/0/N:9,10,7,8,4,5,6,11,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7;s8;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0337986 0.6069456 0.4118213 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= 5460 NPrTT= 26853 LenC2= 5136 LenP2D= 17397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.12D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.352333206367 -483.269199049508 0.083134156859 -483.537934795236 -0.268735745728 -483.401999327562 0.135935467674 -483.661018139585 -0.259018812023 -483.686117823228 -0.025099683643 -483.686958001893 -0.000840178665 -483.687111576288 -0.000153574396 -483.687133528280 -0.000021951991 -483.687261434673 -0.000127906393 -483.687261618379 -0.000000183706 -483.687261635000 -0.000000016622 -483.687261661387 -0.000000026387 -483.687261680933 -0.000000019545 -483.687261681053 -0.000000000121 -483.687261681065 -0.000000000012 -483.687261681067 -0.000000000003 -483.687261681 17 4.811111309651e+02 -2.398744471889e+03 7.970304116987e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 402653184 MDV= 341774984 LenX= 341774984 LenY= 341752639 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454450. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.92D-15 1.08D-09 XBig12= 1.21D+02 4.80D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.92D-15 1.08D-09 XBig12= 5.38D+01 1.96D+00. 90 vectors produced by pass 2 Test12= 4.92D-15 1.08D-09 XBig12= 1.86D-01 4.66D-02. 90 vectors produced by pass 3 Test12= 4.92D-15 1.08D-09 XBig12= 2.16D-05 4.24D-04. 33 vectors produced by pass 4 Test12= 4.92D-15 1.08D-09 XBig12= 7.47D-10 2.56D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.08D-09 XBig12= 1.86D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 396 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.409 1.264 115.384 4.994 1.691 86.115 168.982 12.207 192.021 12.085 11.469 145.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.200S 2017-11-29T02:07:38.000+01:00 -18.73193 -14.02916 -9.99130 -9.93056 -9.90202 -9.89662 -9.89214 -9.89080 -9.88986 -9.88706 -9.88094 -0.94000 -0.84398 -0.74136 -0.70175 -0.67885 -0.62678 -0.60728 -0.55649 -0.54013 -0.52635 -0.49361 -0.48141 -0.42508 -0.41748 -0.41094 -0.39035 -0.38155 -0.37443 -0.36027 -0.34553 -0.34315 -0.33392 -0.32626 -0.32301 -0.31809 -0.30255 -0.29176 -0.28494 -0.27655 -0.27327 -0.26818 -0.21499 -0.20031 -0.02311 0.04178 0.07713 0.08247 0.08964 0.09357 0.10680 0.12241 0.12708 0.13358 0.14038 0.14483 0.14634 0.15322 0.16551 0.16652 0.17174 0.17786 0.18128 0.18420 0.19283 0.19611 0.20136 0.21502 0.22554 0.22754 0.23396 0.24175 0.25042 0.26319 0.27261 0.27721 0.28660 0.30176 0.30836 0.31363 0.32114 0.33249 0.33729 0.34782 0.36261 0.37647 0.38913 0.39992 0.40528 0.42474 0.43118 0.44279 0.46534 0.47716 0.49831 0.50673 0.52838 0.55099 0.57900 0.59988 0.63232 0.63865 0.67928 0.69692 0.75591 0.76994 0.80026 0.82024 0.85840 0.87008 0.90222 0.92452 0.95028 0.98143 0.98286 1.00315 1.02693 1.04737 1.05622 1.07390 1.08125 1.08437 1.09050 1.09863 1.12714 1.14520 1.16607 1.18399 1.19792 1.23195 1.26115 1.28356 1.30569 1.38465 1.41963 1.49897 1.65995 22.39580 22.47031 22.54760 22.58015 22.62913 22.64784 22.66767 22.67524 22.69164 31.44583 41.52354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.266153 -0.294157 0.016599 -0.393202 -0.423311 -0.482428 -0.372111 -0.389785 -0.698160 -0.688607 -0.065391 0.226435 0.194507 0.190943 0.212413 0.190000 0.257889 0.222853 0.204408 0.203374 0.199167 0.215420 0.299521 0.216718 0.208832 0.212709 0.217555 0.204782 0.212840 0.166340 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 -0.266153 0.005363 0.243035 -0.007752 -0.020899 -0.001686 0.035671 0.024801 -0.059901 -0.053430 0.100950 0.00000 7.50197360e-01 1.45838541e+00 3.46473131e-01 1.20409168e+02 1.26436456e+00 1.15384226e+02 4.99397359e+00 1.69090343e+00 8.61152625e+01 -13.7825 -0.0005 -0.0004 0.0006 3.8573 13.0432 25.6647 38.1905 57.3204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9816 37.9411 57.2135 75.8322 87.0916 122.1092 137.8683 195.8443 211.6193 229.2140 238.1978 275.7343 304.4111 308.6437 371.9469 387.7230 533.3167 539.9251 571.6990 712.2034 735.4414 746.1342 808.6193 835.5497 874.8538 888.9037 914.5466 942.6524 962.0935 988.0425 1006.1031 1038.7089 1046.0457 1057.6378 1092.7745 1132.2159 1149.8960 1158.4041 1190.5261 1220.0158 1233.9373 1242.6589 1274.4649 1284.2639 1294.0688 1300.6668 1316.7933 1343.2400 1354.3557 1362.6025 1365.3152 1369.8149 1390.8975 1391.2416 1451.2161 1467.5818 1470.5665 1472.3449 1475.6889 1476.8120 1478.1087 1480.8005 1487.2605 1492.1034 1640.7416 2923.3081 2953.3663 2961.6327 2968.8060 2970.6140 2971.8959 2972.3807 2976.9579 2997.4421 3004.3538 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