Gaussian 09 GINC-KIMIK2028 CBGUSER 000241026 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:6,7,8,9,12,13,14,15,4,5,11,16,10,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27801.inp" -scrdir="/scratch/" chk=000241026.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 000241026 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 16 14 12 12 12 12 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 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 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 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 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 4 5 10 6 7 17 8 9 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 13 14 31 15 32 16 33 16 34 1.7262 1.2224 1.5057 1.4972 1.3958 1.5322 1.5322 1.1232 1.534 1.5341 1.1248 1.094 1.103 1.0938 1.0938 1.094 1.103 1.0957 1.096 1.0965 1.0965 1.0957 1.096 1.5062 1.4009 1.4009 1.3976 1.0909 1.3976 1.0909 1.3971 1.0898 1.3971 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 4 4 5 3 3 3 6 6 7 3 3 3 8 8 9 4 4 4 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 10 6 7 17 7 17 17 8 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 11 11 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 14 15 15 117.5798 119.7141 122.7061 110.236 110.2363 107.1425 111.516 108.7913 108.7954 110.3653 110.3692 108.4518 111.564 107.9907 107.9878 111.2101 110.9243 111.8943 107.1712 108.1826 107.2454 111.8953 111.2108 110.9239 108.1832 107.2444 107.1701 110.8654 112.4704 111.3415 107.233 107.6471 107.0365 111.3411 110.8648 112.4718 107.6476 107.0367 107.2318 121.828 120.6755 117.4965 119.5734 119.5719 120.7564 119.8561 120.1096 120.0327 119.8561 120.1089 120.0334 118.625 120.6999 120.6739 118.6251 120.7 120.6737 118.8621 118.8619 122.2759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 2 2 3 3 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 17 6 7 17 8 9 18 8 9 18 2 11 2 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 1 15 1 15 1 14 1 14 -118.2446 118.2165 -0.0166 61.7594 -61.7794 179.9874 61.9098 -61.8712 -179.98 -118.0943 118.1247 0.0158 0.0122 -179.9819 -179.9835 0.0224 177.3059 -63.523 56.1947 -59.9021 59.269 178.9867 60.0954 179.2665 -61.0158 -56.2078 -177.321 63.5091 -178.9997 59.8871 -59.2828 61.0052 -60.108 -179.2779 174.3059 -65.6442 54.488 -62.6066 57.4433 177.5755 55.9133 175.9632 -63.9046 -54.5256 -174.3435 65.6076 -177.6109 62.5713 -57.4776 63.8675 -55.9504 -175.9993 -88.2723 88.1524 91.7219 -91.8535 177.1928 -2.3394 0.8115 -178.7207 -177.1938 2.3373 -0.8124 178.7186 -0.2727 -179.8803 179.2599 -0.3477 0.2744 179.8813 -179.257 0.3499 179.7624 -0.2651 -0.6299 179.3426 -179.7633 0.2642 0.6297 -179.3428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 8497 LenP2D= 27882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.68D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00245 0.00324 0.00341 0.00359 0.00946 0.01057 0.01365 0.01715 0.02082 0.02104 0.02113 0.02118 0.02122 0.02130 0.02156 0.02239 0.02752 0.03823 0.04399 0.04681 0.04869 0.05125 0.05271 0.05420 0.05478 0.05579 0.05610 0.05652 0.05668 0.05746 0.05962 0.06149 0.13844 0.14152 0.15568 0.15643 0.15798 0.15951 0.15994 0.16000 0.16002 0.16014 0.16028 0.16042 0.16079 0.16157 0.16214 0.16409 0.16710 0.18167 0.18181 0.19099 0.19669 0.21947 0.22665 0.23132 0.23975 0.24997 0.25243 0.26548 0.27588 0.27762 0.29085 0.29370 0.29825 0.30792 0.30924 0.32325 0.32458 0.33312 0.33572 0.33688 0.34064 0.34116 0.34154 0.34166 0.34238 0.34302 0.34383 0.34417 0.34530 0.34709 0.34739 0.34833 0.34935 0.35135 0.41530 0.41788 0.44362 0.45167 0.45952 0.46465 0.48532 0.59199 0.77070 RFO step: Lambda=-1.08146183D-07. 1 2 0.00136586 0.00000086 0.00000051 0.00000012 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 R32 R33 R34 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 A59 A60 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 D79 D80 3.44724 2.41466 2.84435 2.83171 2.62896 2.92203 2.92594 2.09074 2.92401 2.92677 2.08323 2.08916 2.08128 2.08823 2.08704 2.08988 2.08031 2.08833 2.08892 2.08717 2.08644 2.08863 2.08792 2.86479 2.68074 2.67976 2.66956 2.07003 2.66629 2.06833 2.66060 2.06671 2.66267 2.06654 2.04652 2.07662 2.15141 1.94387 1.96557 1.83160 1.95771 1.87582 1.88138 1.95455 1.94917 1.85341 1.94695 1.88586 1.86812 1.91269 1.93113 1.93580 1.89452 1.88910 1.89964 1.94022 1.91189 1.92391 1.88782 1.89775 1.90148 1.91813 1.95193 1.94144 1.87655 1.89004 1.88343 1.93574 1.91192 1.95478 1.88954 1.89186 1.87797 2.13719 2.06034 2.08550 2.14437 2.05565 2.07558 2.10979 2.09642 2.07656 2.11095 2.07696 2.09510 2.07111 2.10865 2.10342 2.07102 2.10954 2.10255 2.07755 2.07832 2.12726 -2.18724 1.87909 -0.16280 1.09058 -1.12627 3.11502 1.15763 -1.04031 -3.07085 -2.12653 1.95871 -0.07183 0.10377 -3.01834 -2.89292 0.26815 3.04891 -1.14577 0.96420 -1.01315 1.07536 -3.09786 1.05177 3.14028 -1.03294 -0.95703 -3.04242 1.14865 3.11668 1.03130 -1.06081 1.05506 -1.03033 -3.12244 3.05257 -1.14778 0.95959 -1.03146 1.05137 -3.12444 1.01735 3.10018 -1.07563 -0.98817 -3.07290 1.12799 3.09291 1.00817 -1.07412 1.03341 -1.05132 -3.13362 -2.19564 0.81235 0.92732 -2.34787 3.02530 -0.08514 0.01877 -3.09167 -3.05129 0.07020 -0.03788 3.08361 0.01097 -3.12503 3.12176 -0.01423 0.02654 -3.12771 -3.09474 0.03419 3.12956 -0.02288 -0.01762 3.11313 3.13510 0.00435 0.00611 -3.12464 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00002 0.00002 -0.00005 -0.00001 -0.00007 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00002 0.00006 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00006 0.00008 0.00006 -0.00006 -0.00006 -0.00004 -0.00005 0.00006 0.00011 -0.00005 0.00002 0.00004 0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00006 0.00007 -0.00002 -0.00006 0.00000 -0.00003 0.00000 0.00004 0.00003 0.00002 0.00003 0.00005 -0.00009 -0.00005 0.00000 0.00006 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0.00003 0.00008 0.00003 0.00008 0.00007 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00006 -0.00006 -0.00004 -0.00004 0.00014 -0.00001 -0.00018 -0.00016 0.00004 0.00010 0.00006 0.00001 0.00008 -0.00010 -0.00003 0.00001 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00008 0.00000 -0.00001 -0.00009 0.00001 -0.00007 0.00001 0.00001 0.00001 -0.00005 -0.00023 0.00020 0.00006 -0.00008 0.00013 -0.00019 -0.00001 0.00013 -0.00009 -0.00013 -0.00011 0.00005 0.00019 0.00011 -0.00005 -0.00002 -0.00001 0.00010 0.00006 -0.00007 0.00000 0.00010 -0.00018 0.00008 -0.00002 0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00005 -0.00006 0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00002 -0.00029 0.00011 0.00018 0.00032 -0.00032 -0.00003 0.00000 0.00004 -0.00005 0.00003 -0.00014 0.00012 -0.00002 0.00001 0.00001 -0.00004 0.00007 -0.00003 -0.00003 -0.00003 0.00006 -0.00114 -0.00086 -0.00105 -0.00050 -0.00022 -0.00041 0.00003 0.00013 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0.00008 -0.00015 -0.00014 0.00012 0.00006 0.00015 0.00009 -0.00007 -0.00009 -0.00008 -0.00010 -0.00003 -0.00001 0.00003 0.00005 3.44739 2.41472 2.84425 2.83161 2.62894 2.92207 2.92596 2.09070 2.92415 2.92678 2.08315 2.08919 2.08130 2.08828 2.08710 2.08992 2.08030 2.08836 2.08897 2.08719 2.08647 2.08865 2.08793 2.86484 2.68078 2.67982 2.66950 2.07002 2.66616 2.06834 2.66058 2.06675 2.66270 2.06658 2.04651 2.07630 2.15156 1.94393 1.96555 1.83169 1.95768 1.87578 1.88133 1.95454 1.94899 1.85339 1.94690 1.88610 1.86817 1.91264 1.93112 1.93578 1.89458 1.88911 1.89963 1.94018 1.91193 1.92381 1.88786 1.89776 1.90154 1.91810 1.95194 1.94147 1.87656 1.89007 1.88338 1.93574 1.91189 1.95479 1.88957 1.89181 1.87800 2.13689 2.06040 2.08573 2.14466 2.05537 2.07554 2.10981 2.09648 2.07647 2.11097 2.07688 2.09516 2.07107 2.10865 2.10345 2.07099 2.10957 2.10255 2.07754 2.07829 2.12731 -2.18884 1.87750 -0.16437 1.09030 -1.12654 3.11477 1.15780 -1.03991 -3.07041 -2.12778 1.95768 -0.07281 0.10318 -3.01854 -2.89210 0.26937 3.04877 -1.14586 0.96408 -1.01329 1.07527 -3.09798 1.05153 3.14008 -1.03316 -0.95718 -3.04261 1.14843 3.11650 1.03107 -1.06108 1.05498 -1.03046 -3.12260 3.05243 -1.14793 0.95941 -1.03190 1.05092 -3.12492 1.01709 3.09991 -1.07593 -0.98937 -3.07413 1.12673 3.09191 1.00715 -1.07518 1.03212 -1.05264 -3.13497 -2.19669 0.81108 0.92590 -2.34952 3.02510 -0.08511 0.01881 -3.09141 -3.05125 0.07022 -0.03803 3.08344 0.01103 -3.12495 3.12160 -0.01438 0.02666 -3.12765 -3.09460 0.03428 3.12949 -0.02296 -0.01770 3.11304 3.13507 0.00434 0.00614 -3.12459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.005091 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.764851e-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 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 4 5 10 6 7 17 8 9 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 13 14 31 15 32 16 33 16 34 1.8242 1.2778 1.5052 1.4985 1.3912 1.5463 1.5483 1.1064 1.5473 1.5488 1.1024 1.1055 1.1014 1.105 1.1044 1.1059 1.1009 1.1051 1.1054 1.1045 1.1041 1.1053 1.1049 1.516 1.4186 1.4181 1.4127 1.0954 1.4109 1.0945 1.4079 1.0937 1.409 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A59 A60 4 4 5 3 3 3 6 6 7 3 3 3 8 8 9 4 4 4 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 10 6 7 17 7 17 17 8 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 11 11 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 14 15 15 117.2567 118.9816 123.2666 111.3754 112.6189 104.943 112.1686 107.4764 107.7949 111.9876 111.6794 106.1927 111.5523 108.0519 107.0351 109.5888 110.6454 110.9132 108.5479 108.2372 108.8413 111.1665 109.5435 110.2317 108.164 108.7332 108.9469 109.9009 111.8373 111.2363 107.5186 108.2913 107.9123 110.9098 109.5449 112.0005 108.2628 108.3957 107.5997 122.4521 118.0487 119.4901 122.8631 117.7803 118.9222 120.8822 120.116 118.9782 120.9484 119.001 120.0406 118.6656 120.8167 120.5169 118.6609 120.8679 120.4672 119.0351 119.079 121.883 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 D79 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 2 2 3 3 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 17 6 7 17 8 9 18 8 9 18 2 11 2 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 1 15 1 15 1 14 1 -125.3197 107.6637 -9.3278 62.4858 -64.5308 178.4776 66.3273 -59.6054 -175.9468 -121.8414 112.226 -4.1155 5.9456 -172.9381 -165.7524 15.364 174.6895 -65.6479 55.2444 -58.049 61.6136 -177.4941 60.2622 179.9248 -59.1829 -54.834 -174.3176 65.813 178.5728 59.0892 -60.7801 60.4503 -59.0333 -178.9026 174.8996 -65.7632 54.9805 -59.0983 60.2389 -179.0174 58.2899 177.627 -61.6293 -56.6179 -176.0645 64.6288 177.2107 57.7641 -61.5426 59.2101 -60.2365 -179.5432 -125.8009 46.5443 53.1317 -134.5231 173.3372 -4.878 1.0753 -177.1399 -174.8263 4.0219 -2.1706 176.6776 0.6284 -179.0508 178.8636 -0.8156 1.5204 -179.2045 -177.3158 1.9592 179.3104 -1.3107 -1.0095 178.3695 179.628 0.2492 0.3499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 221.5981999999999 AuxInfo=1/0/N:6,7,8,9,12,13,14,15,4,5,11,16,10,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.671982 0.000000 6.789174 2.289547 0.000000 8.276388 2.799748 1.505709 0.000000 6.493974 3.660831 1.497180 2.568293 0.000000 8.827925 2.964328 2.492107 1.532161 3.616616 0.000000 8.828513 2.964489 2.492119 1.532172 3.616400 2.533186 0.000000 7.258369 4.585855 2.488656 3.079738 1.534049 3.667591 4.458326 0.000000 7.259713 4.585930 2.488717 3.079446 1.534050 4.458163 3.667037 2.537024 0.000000 5.995684 1.222367 1.395802 2.509762 2.539320 3.053917 3.054104 3.577173 3.577451 0.000000 4.490493 2.375176 2.481581 3.878313 2.901186 4.443231 4.443597 3.966722 3.967503 1.506211 0.000000 3.988594 3.236014 3.344435 4.706600 3.537149 4.948502 5.537318 4.152492 4.840522 2.512748 1.400883 0.000000 3.988594 3.235160 3.345445 4.707555 3.538800 5.537451 4.949544 4.841411 4.155530 2.512724 1.400877 2.435590 0.000000 2.694394 4.494118 4.608842 6.034648 4.543639 6.341190 6.812957 5.133826 5.707633 3.797750 2.421807 1.397609 2.813102 0.000000 2.694393 4.493503 4.609571 6.035390 4.544918 6.812901 6.342177 5.708018 5.136681 3.797731 2.421800 2.813099 1.397608 2.447139 0.000000 1.726159 4.978623 5.097478 6.572048 4.945179 7.127265 7.127805 5.809362 5.810606 4.269587 2.764351 2.403357 2.403360 1.397111 1.397114 0.000000 8.814724 3.883170 2.127401 1.123240 2.542643 2.172077 2.172141 2.725859 2.725546 3.408525 4.607812 5.368595 5.370068 6.635051 6.636240 7.158807 0.000000 5.406601 3.830638 2.138406 3.503105 1.124813 4.437429 4.437068 2.164349 2.164311 2.609602 2.335929 2.830456 2.831766 3.610890 3.611907 3.917736 3.641300 0.000000 9.915931 3.857293 3.451220 2.181078 4.495211 1.093969 2.795249 4.433319 5.126083 4.076690 5.506429 6.040121 6.546183 7.433733 7.852387 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2.577695 1.418585 0.000000 4.105696 2.935218 3.655236 4.944221 4.097285 5.558050 5.268311 5.290324 4.899859 2.512577 1.418065 2.443162 0.000000 2.793396 4.720286 4.533564 5.964795 4.412106 6.309747 6.897477 4.868318 5.627601 3.867440 2.462766 1.412670 2.829719 0.000000 2.794909 4.278642 4.890387 6.260601 5.088199 6.826287 6.662881 6.138417 5.900883 3.823588 2.461613 2.830277 1.410937 2.462368 0.000000 1.824203 4.991258 5.219891 6.665897 5.193583 7.121583 7.345831 5.937650 6.194320 4.327052 2.816262 2.426126 2.425514 1.407931 1.409023 0.000000 9.027471 3.881730 2.085278 1.106370 2.498209 2.154653 2.160661 2.718329 2.761949 3.361312 4.593470 5.070716 5.714872 6.449401 6.965644 7.254797 0.000000 5.828253 3.835664 2.093333 3.458796 1.102397 4.481587 4.361818 2.160241 2.148108 2.572375 2.404737 2.481227 3.410358 3.500692 4.203843 4.216263 3.565545 0.000000 10.011170 3.948921 3.469206 2.181610 4.537499 1.105537 2.795712 4.597358 5.146483 4.107284 5.509860 6.017929 6.592606 7.411748 7.890641 8.222457 2.483319 5.425864 0.000000 8.588838 2.429205 2.828728 2.192001 4.218071 1.101366 2.838594 4.605806 5.130118 2.855991 4.185106 4.802464 5.162778 6.134947 6.427962 6.818744 3.080544 4.817266 1.791605 0.000000 8.685450 3.594218 2.752670 2.198162 3.657546 1.105041 3.529075 3.435894 4.724876 3.363645 4.471089 4.629487 5.747391 5.978803 6.889581 6.963521 2.495894 4.384952 1.791081 1.794495 0.000000 9.105917 3.524823 2.779125 2.202722 3.436751 3.530402 1.104414 4.533285 2.977826 3.419001 4.681328 5.718291 5.246154 6.987026 6.595911 7.336261 2.514481 4.169437 3.805105 3.853434 4.376300 0.000000 10.237732 3.929168 3.483436 2.183125 4.429366 2.803959 1.105916 5.116941 4.298689 4.144267 5.620878 6.551671 6.354095 7.920270 7.753143 8.420146 2.481429 5.322735 2.576468 3.183687 3.805657 1.790052 0.000000 8.863874 2.378701 2.847985 2.188177 4.107004 2.825951 1.100852 5.149170 4.262365 2.905939 4.334862 5.478322 4.843849 6.762244 6.254152 7.066149 3.080993 4.706608 3.156302 2.651541 3.845926 1.792356 1.795972 0.000000 7.563644 5.702444 3.472675 4.175311 2.186216 4.965890 5.392237 1.105095 2.798131 4.514051 4.633250 4.208934 5.817342 5.108074 6.496346 6.169113 3.637143 2.482751 5.652009 5.708242 4.510601 5.283522 6.021618 6.097443 0.000000 8.554331 5.094042 2.856757 2.924211 2.211018 3.543180 4.239594 1.105411 2.836985 4.144650 4.813499 4.690874 6.109683 5.891437 7.074326 6.957495 2.176154 3.096946 4.039147 4.467792 3.133168 4.372597 4.654270 5.055711 1.782863 0.000000 7.095993 4.674526 2.764222 3.480053 2.202754 3.792649 4.945995 1.104482 3.525936 3.600215 3.815202 3.271301 5.189405 4.365676 5.946006 5.581895 3.265019 2.524367 4.610460 4.406128 3.115203 5.185529 5.594597 5.462956 1.790881 1.786847 0.000000 7.611278 4.322629 2.766634 3.392311 2.199621 4.899836 3.437607 3.522253 1.104096 3.476453 3.960937 4.694504 4.473451 5.698076 5.501218 6.019130 3.348189 2.489086 5.537151 5.322391 5.276716 2.658106 4.287277 3.969797 3.799366 3.861308 4.375043 0.000000 7.879515 5.536638 3.468285 4.115779 2.183035 5.488774 4.636156 2.782402 1.105253 4.459144 4.717379 4.951528 5.474584 5.848480 6.284763 6.429914 3.657861 2.475912 6.099746 6.137030 5.551814 4.018631 5.333088 5.364847 2.564220 3.151938 3.796400 1.790374 0.000000 8.830293 4.882047 2.845604 2.835587 2.213947 4.271474 3.168220 2.849908 1.104879 4.067548 4.882114 5.382846 5.749962 6.557802 6.852386 7.183064 2.228749 3.089342 4.671708 5.017942 4.556352 2.613744 3.676026 4.087120 3.189750 2.681271 3.866842 1.791570 1.783485 0.000000 4.960170 3.833157 2.998218 4.256978 2.957848 4.454341 5.484243 3.051022 4.452096 2.811347 2.184422 1.095413 3.439693 2.166791 3.925364 3.416058 4.620404 2.479372 5.520996 4.503683 3.958200 5.746955 6.382660 5.558377 3.568179 3.952497 2.355246 4.839287 4.828823 5.156949 0.000000 4.970421 2.734947 3.856263 4.937951 4.490186 5.616538 4.935073 5.833960 5.056673 2.684083 2.171141 3.431225 1.094513 3.923487 2.175979 3.421722 5.788470 3.977706 6.565075 5.142713 6.006215 4.863328 5.997150 4.365682 6.427624 6.535381 5.855169 4.442440 5.739754 5.807446 4.340095 0.000000 2.922565 5.643611 5.265770 6.655085 4.995748 6.900262 7.723324 5.149605 6.257134 4.757130 3.456420 2.185105 3.923145 1.093657 3.450118 2.177647 7.036224 4.114970 7.983385 6.795756 6.414521 7.842481 8.706337 7.661356 5.254841 6.180032 4.521651 6.464463 6.356379 7.168745 2.503755 5.016622 0.000000 2.923669 4.986402 5.801635 7.118828 6.021877 7.721845 7.350728 7.153065 6.682318 4.695174 3.455423 3.923798 2.184006 3.449605 1.093565 2.178026 7.856375 5.143881 8.758506 7.261656 7.865964 7.218227 8.436845 6.858246 7.483456 8.077116 7.014339 6.151013 7.047561 7.635863 5.018803 2.520151 4.347683 0.000000 0.9534741 0.2214876 0.2043832 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= 197 197 198 198 198 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 8455 LenP2D= 27662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1094.87086053379 -1094.81917958372 0.051680950070 -1095.06821700069 -0.249037416977 -1094.18444866645 0.883768334244 -1095.21233023880 -1.027881572346 -1095.26470332082 -0.052373082020 -1095.27640545334 -0.011702132524 -1095.27781019826 -0.001404744919 -1095.27785345197 -0.000043253704 -1095.27785763514 -0.000004183170 -1095.27798911320 -0.000131478064 -1095.27798925141 -0.000000138207 -1095.27798950530 -0.000000253898 -1095.27798976149 -0.000000256184 -1095.27798981313 -0.000000051644 -1095.27798981681 -0.000000003680 -1095.27798981703 -0.000000000218 -1095.27798981704 -0.000000000012 -1095.27798981707 -0.000000000031 -1095.27798982 19 1.091441820465e+03 -5.006739998559e+03 1.602119188081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.56241236e-01 1.41011919e+00 -1.26287674e-02 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 17 8 7 6 6 6 6 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 0.045133860 0.010094941 0.000054574 -0.013951542 -0.072374529 0.000481895 0.005752367 0.008897892 -0.000065125 0.002653827 0.004183688 -0.000041370 0.006587968 -0.002759000 0.000041843 0.001254952 -0.007957641 0.004928365 0.001276457 -0.008003439 -0.004805129 0.001488766 0.002005316 0.004759996 0.001500902 0.001934145 -0.004761876 0.004156425 0.062090279 -0.000449986 -0.013452343 0.000937621 -0.000034042 -0.001888967 -0.000863064 0.006171837 -0.001852899 -0.000974893 -0.006174172 0.000757904 -0.000547683 0.007528495 0.000812378 -0.000672244 -0.007511460 -0.021018117 -0.004336161 -0.000031493 0.007284799 -0.008872889 0.000086094 -0.013167882 -0.004275120 0.000001106 -0.008134863 0.000550094 -0.000835058 0.000341381 0.001036317 -0.001964541 0.001044208 0.005611866 0.005351431 0.001068904 0.005531822 -0.005416194 -0.008139071 0.000562533 0.000783573 0.000361418 0.001057674 0.001969898 0.002260917 0.005987208 -0.000864796 -0.006154364 0.000163509 -0.001380500 0.003187199 -0.002987760 0.003871779 0.003220714 -0.003037017 -0.003826495 0.002257551 0.005999194 0.000777481 -0.006150225 0.000172249 0.001357769 -0.001437570 -0.000056189 0.002472293 -0.001412684 -0.000104969 -0.002482141 0.002173204 0.000517831 0.001950603 0.002184425 0.000488416 -0.001944653 0.072374529 0.011532490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1095.29158376879 -1095.29164734730 -0.000063578505 -1095.29164601975 0.000001327542 -1095.29164773245 -0.000001712699 -1095.29176390559 -0.000116173141 -1095.29176395794 -0.000000052351 -1095.29176385374 0.000000104205 -1095.29176419673 -0.000000342994 -1095.29176421035 -0.000000013612 -1095.29176421056 -0.000000000213 -1095.29176421056 -0.000000000005 -1095.29176421056 0.000000000008 -1095.29176421 12 1.090695089161e+03 -4.968736460356e+03 1.583549085558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706505 -18.726824 -14.030639 -9.997245 -9.974686 -9.952797 -9.942929 -9.930519 -9.928482 -9.927927 -9.926594 -9.923471 -9.901028 -9.898813 -9.880095 -9.878378 -9.185528 -7.011253 -6.997619 -6.997203 -0.939962 -0.852127 -0.815567 -0.768558 -0.724582 -0.703173 -0.697057 -0.676974 -0.634437 -0.613878 -0.583668 -0.571013 -0.556838 -0.546589 -0.498522 -0.464308 -0.444271 -0.434394 -0.424290 -0.410774 -0.404001 -0.396951 -0.392485 -0.386970 -0.367609 -0.366242 -0.361967 -0.351668 -0.349294 -0.343294 -0.340095 -0.329646 -0.322323 -0.319242 -0.311445 -0.305429 -0.298919 -0.294045 -0.287210 -0.272146 -0.245777 -0.228903 -0.205120 -0.193308 -0.068200 -0.056366 -0.018127 -0.009818 0.061676 0.077299 0.081345 0.090758 0.098267 0.104035 0.107523 0.112941 0.116403 0.121900 0.129567 0.132189 0.139560 0.145339 0.151008 0.157640 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22.618481 22.628629 22.648733 22.653226 22.658541 22.687505 22.766886 31.530071 41.588499 217.702855 137.016892 29.117269 22.046482 15.956530 15.956666 15.960224 15.960671 15.953538 15.954593 15.954495 15.954738 15.954545 15.956531 15.956422 15.956218 15.956218 21.398075 20.479097 20.497461 20.497584 2.399567 2.021205 1.878641 2.256566 1.438383 1.683240 1.628307 1.899426 1.339906 1.360798 1.701341 1.486454 1.486815 1.533493 1.215054 1.277910 1.556355 1.364744 1.292465 1.208033 1.271807 1.350872 1.205880 1.077973 1.084483 1.644610 1.070223 1.372592 1.173319 1.228766 1.542501 1.181544 1.264517 1.632018 1.441425 1.364962 1.296453 1.230407 1.748472 2.378337 1.154769 1.758939 2.025219 2.334503 1.718915 1.401702 2.652305 2.043614 1.128392 1.673720 1.200101 1.200217 1.670912 1.371720 1.053944 1.182298 1.312586 1.081552 1.261793 1.219904 1.246981 1.088393 1.145098 1.366591 1.267358 1.327728 1.093543 0.943182 1.153940 1.185952 1.142375 1.022362 1.048718 1.270713 1.374115 1.306272 1.578051 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1.090695089161D+03 PT9885.400S 2018-01-21T20:02:01.000+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 33 34 Cl O N C C C C 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 -0.011021 -0.241869 -0.165614 0.027866 -0.060633 -0.728695 -0.728698 -0.687383 -0.687416 0.096923 0.306978 -0.368038 -0.368136 -0.210218 -0.210183 -0.149110 0.188715 0.235715 0.214012 0.273271 0.219007 0.219030 0.214010 0.273275 0.222965 0.213783 0.228173 0.228191 0.222960 0.213787 0.250838 0.250878 0.258317 0.258319 0.00000 -9.95280 -9.94293 -9.93052 -9.92848 -9.92793 -9.92659 -9.92347 -9.90103 -9.89881 -9.88009 -9.87838 -9.18553 -7.01125 -6.99762 -6.99720 -0.93996 -0.85213 -0.81557 -0.76856 -0.72458 -0.70317 -0.69706 -0.67697 -0.63444 -0.61388 -0.58367 -0.57101 -0.55684 -0.54659 -0.49852 -0.46431 -0.44427 -0.43439 -0.42429 -0.41077 -0.40400 -0.39695 -0.39249 -0.38697 -0.36761 -0.36624 -0.36197 -0.35167 -0.34929 -0.34329 -0.34009 -0.32965 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1.24118 1.27550 1.28294 1.30791 1.35531 1.42036 1.45111 1.51495 1.74476 5.87172 5.90270 5.90673 8.80144 22.27929 22.48418 22.49248 22.53420 22.55898 22.57684 22.61848 22.62863 22.64873 22.65323 22.65854 22.68750 22.76689 31.53007 41.58850 217.70285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70651 -18.72682 -14.03064 -9.99724 -9.97469 -9.95280 -9.94293 -9.93052 -9.92848 -9.92793 -9.92659 -9.92347 -9.90103 -9.89881 -9.88009 -9.87838 -9.18553 -7.01125 -6.99762 -6.99720 -0.93996 -0.85213 -0.81557 -0.76856 -0.72458 -0.70317 -0.69706 -0.67697 -0.63444 -0.61388 -0.58367 -0.57101 -0.55684 -0.54659 -0.49852 -0.46431 -0.44427 -0.43439 -0.42429 -0.41077 -0.40400 -0.39695 -0.39249 -0.38697 -0.36761 -0.36624 -0.36197 -0.35167 -0.34929 -0.34329 -0.34009 -0.32965 -0.32232 -0.31924 -0.31144 -0.30543 -0.29892 -0.29405 -0.28721 -0.27215 -0.24578 -0.22890 -0.20512 -0.19331 -0.06820 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-0.30102 -0.58144 -0.27771 -0.37840 -0.15145 0.69935 1.73304 -0.76747 -2.17508 0.41537 -0.88245 -1.37974 0.01038 0.20071 -2.01701 -0.25825 2.32062 0.15466 -0.23877 -0.00231 -0.09209 0.03282 -0.24692 -0.07763 -0.07233 -0.02765 -0.02756 -0.13228 -0.07201 0.00049 0.00956 0.01315 -0.00291 -0.00542 0.02352 0.07970 0.02338 -0.01575 -0.05062 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08801 0.92795 1.78238 1.80209 1.80306 0.22887 0.22781 0.22737 0.66425 0.91012 0.92639 0.57445 0.96936 0.97004 1.13251 0.85918 0.96869 0.87922 1.30415 1.03979 1.03256 0.43466 0.24721 0.38735 1.15926 0.83099 0.81869 0.74083 0.95089 0.94484 1.15859 0.07267 0.05235 0.44149 1.17441 0.81415 0.73618 0.54353 0.75364 0.92206 0.89399 0.05846 0.06688 0.02569 1.17439 0.81414 0.73448 0.56261 0.94697 0.74994 0.87989 0.16987 0.02223 0.02645 1.17423 0.81429 0.72364 0.70717 0.92230 0.91209 0.87800 0.21120 0.20067 0.16498 1.17423 0.81430 0.72331 0.70702 0.91488 0.93415 0.86343 0.19925 0.23503 0.13948 1.17425 0.81431 0.72581 0.68813 0.91891 0.91339 0.87454 0.21263 0.20508 0.14300 1.17425 0.81430 0.72552 0.69326 0.91271 0.90767 0.88703 0.20060 0.20026 0.16492 1.17450 0.81398 0.78515 0.28389 0.89529 0.84542 0.75673 0.06400 0.04766 0.18916 1.17436 0.81388 0.75323 0.45849 0.90105 0.81108 0.89000 -0.07260 0.15326 -0.15792 1.17438 0.81398 0.75286 0.54830 0.92020 0.78968 0.90168 0.06501 0.21626 0.14984 1.17441 0.81399 0.75545 0.56307 0.91076 0.78846 0.90469 0.05087 0.20359 0.20521 1.17438 0.81409 0.75254 0.51973 0.91124 0.80547 0.90187 0.00005 0.22143 0.12404 1.17438 0.81409 0.75333 0.52452 0.92691 0.79941 0.89140 0.06087 0.18306 0.08138 1.17452 0.81398 0.75267 0.64394 0.75222 0.84510 0.92999 -0.04118 0.19640 0.03299 0.52149 0.29099 0.51759 0.23626 0.51006 0.28077 0.50609 0.22406 0.51101 0.27770 0.51266 0.26828 0.51012 0.28367 0.50516 0.22186 0.50919 0.27011 0.51069 0.27597 0.51126 0.27065 0.50994 0.26075 0.50912 0.27227 0.51137 0.27445 0.51559 0.24008 0.51160 0.22154 0.51151 0.23098 0.51121 0.23071 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 33 34 Cl O N C C C C 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 -0.055002 -0.285328 -0.170595 0.011010 -0.080974 -0.708569 -0.705088 -0.670066 -0.680518 0.144208 0.275175 -0.332198 -0.370499 -0.224826 -0.209340 -0.100619 0.187522 0.246149 0.209164 0.269853 0.211290 0.219066 0.206213 0.272982 0.220701 0.213347 0.218086 0.229303 0.218604 0.214180 0.244325 0.266862 0.257508 0.258073 0.00000 -9.49651686e-01 1.47055715e+00 1.95421924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4138 3.7378 0.4967 4.4771 -107.4209 -109.1084 -98.6285 -5.0344 -2.4710 1.8617 -2.3683 -4.0558 6.4241 -5.0344 -2.4710 1.8617 -154.4892 5.2237 2.7444 -24.3090 -10.7496 -4.3479 -10.3945 -7.8174 3.4142 11.3845 -5651.8912 -1067.5813 -648.9023 6.3456 -95.7450 -0.9157 -81.0740 -56.4532 -55.1913 -1094.5646 -996.3185 -287.1133 4.2380 -26.4970 0.1776 0 -1095.2917642 7.304E-9 2.138E-5 -1.7607579,-3.015393,4.7761509,-3.742981,-1.8371091,1.384098 C01 [X(C13H18Cl1N1O1)] -0.9496517 1.4705572 0.1954219 @ 0.000022302 0.000003216 -0.000000183 -0.000047349 -0.000020322 0.000013318 -0.000024236 0.000011489 0.000016997 0.000042296 0.000013383 -0.000010915 0.000082519 -0.000018203 -0.000020590 -0.000014748 -0.000001792 -0.000006644 -0.000012451 -0.000010949 0.000014788 -0.000021307 0.000016597 0.000020177 -0.000016177 -0.000011911 0.000015656 -0.000001825 0.000011310 -0.000032887 0.000007395 0.000031222 0.000033176 0.000060174 0.000011950 0.000001134 0.000080964 -0.000006190 -0.000010533 -0.000033725 -0.000010933 -0.000011980 -0.000077247 -0.000012351 -0.000010670 -0.000046328 0.000001647 0.000018295 0.000003984 -0.000023859 -0.000011446 -0.000030467 -0.000006177 -0.000015525 -0.000009487 0.000003569 -0.000000736 0.000014999 -0.000010901 -0.000000533 0.000009458 0.000007071 0.000015702 0.000010822 0.000017901 -0.000014848 -0.000015759 -0.000006308 0.000004229 0.000007081 0.000006420 0.000006952 0.000006251 0.000016717 -0.000001767 -0.000013371 0.000002439 0.000003929 -0.000004604 0.000000280 0.000004932 -0.000000163 -0.000010084 -0.000013513 -0.000002226 0.000005985 -0.000001117 -0.000003552 -0.000008180 -0.000014365 0.000016427 0.000000092 0.000005250 -0.000003230 -0.000005107 0.000000408 0.000003139 0.000010455 0.000017291 0.000010444 -0.000008477 -0.000013982 221.5981999999999 AuxInfo=1/0/N:6,7,8,9,12,13,14,15,4,5,11,16,10,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000241026 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:6,7,8,9,12,13,14,15,4,5,11,16,10,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29501.inp" -scrdir="/scratch/" chk=000241026-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 000241026 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 16 14 12 12 12 12 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 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 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 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| 0.000150 0.000048 0.045654 0.013857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.137328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.2005445399 204 468 204 64 64 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 34 34 34 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 0 0 221.5981999999999 AuxInfo=1/0/N:6,7,8,9,12,13,14,15,4,5,11,16,10,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.768348 0.000000 7.018476 2.340055 0.000000 8.477209 2.818953 1.505165 0.000000 6.864092 3.708675 1.498477 2.564537 0.000000 8.907137 3.047586 2.520524 1.546272 3.695367 0.000000 9.158222 3.009557 2.540767 1.548340 3.569251 2.568093 0.000000 7.491400 4.756575 2.525045 3.156633 1.547321 3.869633 4.481934 0.000000 7.795278 4.553084 2.521671 3.087129 1.548779 4.527034 3.547294 2.560000 0.000000 6.150647 1.277783 1.391185 2.496014 2.543196 3.075442 3.118802 3.639150 3.566645 0.000000 4.640447 2.398472 2.511974 3.891243 2.980073 4.430592 4.563966 4.005872 4.093397 1.515982 0.000000 4.106151 3.549098 3.158992 4.562699 3.211466 4.917562 5.555358 3.743629 4.552099 2.577695 1.418585 0.000000 4.105696 2.935218 3.655236 4.944220 4.097285 5.558049 5.268311 5.290324 4.899859 2.512577 1.418065 2.443162 0.000000 2.793397 4.720286 4.533564 5.964794 4.412105 6.309746 6.897476 4.868318 5.627601 3.867440 2.462766 1.412669 2.829719 0.000000 2.794909 4.278642 4.890387 6.260601 5.088200 6.826286 6.662880 6.138418 5.900883 3.823588 2.461614 2.830277 1.410938 2.462368 0.000000 1.824204 4.991257 5.219890 6.665896 5.193583 7.121582 7.345830 5.937650 6.194320 4.327052 2.816262 2.426125 2.425514 1.407931 1.409022 0.000000 9.027472 3.881730 2.085279 1.106370 2.498209 2.154653 2.160661 2.718330 2.761949 3.361313 4.593470 5.070716 5.714872 6.449401 6.965644 7.254797 0.000000 5.828253 3.835663 2.093333 3.458796 1.102397 4.481586 4.361817 2.160241 2.148108 2.572375 2.404736 2.481227 3.410357 3.500692 4.203844 4.216262 3.565546 0.000000 10.011171 3.948921 3.469206 2.181610 4.537499 1.105537 2.795712 4.597359 5.146484 4.107285 5.509860 6.017930 6.592606 7.411748 7.890641 8.222456 2.483319 5.425864 0.000000 8.588839 2.429205 2.828728 2.192001 4.218071 1.101366 2.838594 4.605806 5.130118 2.855991 4.185106 4.802464 5.162778 6.134946 6.427962 6.818743 3.080544 4.817266 1.791605 0.000000 8.685450 3.594218 2.752669 2.198162 3.657545 1.105041 3.529075 3.435894 4.724876 3.363645 4.471088 4.629487 5.747391 5.978802 6.889581 6.963520 2.495893 4.384952 1.791081 1.794494 0.000000 9.105917 3.524822 2.779124 2.202723 3.436751 3.530402 1.104414 4.533286 2.977826 3.419001 4.681327 5.718291 5.246154 6.987026 6.595912 7.336261 2.514482 4.169438 3.805105 3.853434 4.376300 0.000000 10.237732 3.929167 3.483435 2.183125 4.429366 2.803959 1.105916 5.116941 4.298689 4.144267 5.620878 6.551670 6.354095 7.920269 7.753143 8.420145 2.481429 5.322735 2.576468 3.183687 3.805656 1.790052 0.000000 8.863874 2.378701 2.847984 2.188177 4.107004 2.825951 1.100853 5.149171 4.262366 2.905939 4.334862 5.478322 4.843849 6.762244 6.254152 7.066148 3.080993 4.706608 3.156302 2.651541 3.845926 1.792356 1.795972 0.000000 7.563644 5.702443 3.472675 4.175311 2.186215 4.965889 5.392236 1.105094 2.798131 4.514050 4.633249 4.208934 5.817341 5.108073 6.496345 6.169112 3.637143 2.482751 5.652010 5.708241 4.510601 5.283522 6.021618 6.097442 0.000000 8.554332 5.094042 2.856758 2.924212 2.211018 3.543180 4.239594 1.105412 2.836985 4.144651 4.813499 4.690875 6.109683 5.891438 7.074327 6.957495 2.176154 3.096947 4.039148 4.467792 3.133169 4.372597 4.654270 5.055712 1.782863 0.000000 7.095993 4.674525 2.764222 3.480053 2.202753 3.792648 4.945994 1.104482 3.525936 3.600215 3.815201 3.271301 5.189404 4.365675 5.946006 5.581895 3.265019 2.524367 4.610460 4.406127 3.115203 5.185529 5.594596 5.462956 1.790881 1.786847 0.000000 7.611278 4.322629 2.766634 3.392311 2.199622 4.899836 3.437607 3.522253 1.104095 3.476453 3.960937 4.694505 4.473451 5.698076 5.501219 6.019130 3.348189 2.489086 5.537152 5.322391 5.276716 2.658107 4.287276 3.969798 3.799365 3.861308 4.375043 0.000000 7.879516 5.536637 3.468285 4.115779 2.183035 5.488774 4.636155 2.782402 1.105253 4.459145 4.717379 4.951528 5.474584 5.848480 6.284764 6.429914 3.657861 2.475913 6.099746 6.137030 5.551814 4.018631 5.333088 5.364848 2.564220 3.151938 3.796400 1.790374 0.000000 8.830293 4.882046 2.845604 2.835587 2.213947 4.271474 3.168220 2.849908 1.104878 4.067549 4.882113 5.382845 5.749961 6.557801 6.852386 7.183063 2.228749 3.089342 4.671708 5.017942 4.556352 2.613744 3.676026 4.087120 3.189749 2.681271 3.866841 1.791570 1.783484 0.000000 4.960171 3.833156 2.998218 4.256977 2.957848 4.454341 5.484243 3.051022 4.452096 2.811346 2.184421 1.095413 3.439692 2.166790 3.925364 3.416058 4.620404 2.479371 5.520996 4.503683 3.958200 5.746955 6.382659 5.558377 3.568179 3.952498 2.355247 4.839287 4.828824 5.156949 0.000000 4.970422 2.734947 3.856263 4.937951 4.490186 5.616538 4.935073 5.833960 5.056673 2.684083 2.171141 3.431225 1.094513 3.923487 2.175979 3.421722 5.788471 3.977706 6.565076 5.142713 6.006214 4.863328 5.997150 4.365682 6.427623 6.535381 5.855169 4.442440 5.739754 5.807446 4.340095 0.000000 2.922566 5.643612 5.265771 6.655085 4.995749 6.900262 7.723324 5.149605 6.257134 4.757130 3.456421 2.185106 3.923145 1.093658 3.450119 2.177647 7.036225 4.114970 7.983385 6.795756 6.414521 7.842481 8.706337 7.661357 5.254841 6.180033 4.521651 6.464463 6.356380 7.168745 2.503755 5.016623 0.000000 2.923669 4.986402 5.801634 7.118827 6.021877 7.721845 7.350727 7.153065 6.682318 4.695174 3.455423 3.923798 2.184006 3.449605 1.093565 2.178026 7.856375 5.143881 8.758506 7.261656 7.865963 7.218227 8.436845 6.858246 7.483455 8.077116 7.014339 6.151013 7.047560 7.635862 5.018803 2.520151 4.347683 0.000000 C13H18ClNO 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 0 0 221.5981999999999 AuxInfo=1/0/N:6,7,8,9,12,13,14,15,4,5,11,16,10,1,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:34ClO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s2s3;s10;s11;s11;s12;s13;s1s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9534741 0.2214876 0.2043832 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= 9316 NPrTT= 46142 LenC2= 8455 LenP2D= 27662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1094.90020453635 -1094.16981499761 0.730389538741 -1094.86311335933 -0.693298361717 -1095.22952619530 -0.366412835975 -1095.24852085116 -0.018994655852 -1095.28755060002 -0.039029748869 -1095.29098280290 -0.003432202873 -1095.29167525387 -0.000692450974 -1095.29176229565 -0.000087041775 -1095.29176771565 -0.000005420007 -1095.29170556377 0.000062151882 -1095.29170495262 0.000000611155 -1095.29170589613 -0.000000943513 -1095.29170604672 -0.000000150594 -1095.29170611381 -0.000000067081 -1095.29170611822 -0.000000004419 -1095.29170611841 -0.000000000191 -1095.29170611843 -0.000000000016 -1095.29170611844 -0.000000000006 -1095.29170612 19 1.090695436103e+03 -4.968737047629e+03 1.583549360868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941961. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 3.50D+02 1.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 1.27D+02 2.94D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 5.74D-01 1.58D-01. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 5.00D-04 3.73D-03. 59 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 6.27D-08 2.28D-05. 5 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 4.17D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 1.45D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.607 -5.524 140.458 -3.079 -14.643 119.911 362.709 -14.820 276.126 -9.131 -45.028 205.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2326.500S 2018-01-21T20:11:53.000+01:00 -100.70650 -18.72682 -14.03063 -9.99724 -9.97469 -9.95279 -9.94293 -9.93051 -9.92848 -9.92792 -9.92659 -9.92347 -9.90102 -9.89881 -9.88010 -9.87838 -9.18552 -7.01125 -6.99761 -6.99720 -0.93996 -0.85213 -0.81556 -0.76855 -0.72458 -0.70317 -0.69706 -0.67697 -0.63443 -0.61388 -0.58367 -0.57101 -0.55684 -0.54659 -0.49851 -0.46431 -0.44427 -0.43439 -0.42429 -0.41077 -0.40400 -0.39695 -0.39249 -0.38697 -0.36761 -0.36624 -0.36196 -0.35167 -0.34929 -0.34329 -0.34009 -0.32965 -0.32232 -0.31924 -0.31144 -0.30543 -0.29892 -0.29405 -0.28721 -0.27214 -0.24578 -0.22890 -0.20512 -0.19331 -0.06820 -0.05636 -0.01812 -0.00982 0.06168 0.07730 0.08136 0.09077 0.09827 0.10404 0.10752 0.11293 0.11640 0.12190 0.12956 0.13218 0.13956 0.14534 0.15102 0.15765 0.15958 0.16253 0.17324 0.17731 0.18871 0.19415 0.19831 0.20270 0.20862 0.21467 0.21916 0.22767 0.24389 0.25144 0.26377 0.27277 0.27542 0.28243 0.28995 0.29677 0.30228 0.30491 0.31504 0.32562 0.32828 0.33770 0.34295 0.34423 0.35159 0.36030 0.37378 0.37655 0.37804 0.38989 0.39244 0.40406 0.40793 0.41714 0.42520 0.42924 0.43593 0.45240 0.46106 0.46943 0.49039 0.50286 0.51177 0.51670 0.54046 0.55796 0.56939 0.58746 0.60823 0.62239 0.62839 0.67431 0.68338 0.68932 0.69812 0.72296 0.74519 0.75161 0.79439 0.80648 0.84983 0.87000 0.88173 0.89543 0.90680 0.91392 0.94697 0.95095 0.96186 0.97885 0.98979 0.99871 1.03185 1.04672 1.06713 1.08319 1.09164 1.10431 1.10896 1.11844 1.12626 1.15869 1.16251 1.17192 1.18608 1.20404 1.23093 1.24121 1.27551 1.28295 1.30792 1.35533 1.42035 1.45114 1.51496 1.74473 5.87171 5.90267 5.90673 8.80144 22.27929 22.48418 22.49249 22.53421 22.55898 22.57684 22.61849 22.62863 22.64874 22.65323 22.65854 22.68751 22.76689 31.53008 41.58850 217.70286 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 33 34 Cl O N C C C C 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 -0.055007 -0.285332 -0.170492 0.011050 -0.080983 -0.708581 -0.705203 -0.670053 -0.680432 0.144219 0.275087 -0.332096 -0.370551 -0.224824 -0.209364 -0.100587 0.187554 0.246141 0.209155 0.269838 0.211284 0.219068 0.206220 0.272988 0.220686 0.213363 0.218070 0.229274 0.218610 0.214175 0.244303 0.266861 0.257500 0.258060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C C C C C C C -0.055007 -0.285332 -0.170492 0.198604 0.165158 -0.018303 -0.006927 -0.017934 -0.018373 0.144219 0.275087 -0.087792 -0.103690 0.032676 0.048696 -0.100587 0.00000 9.51090146e-01 1.45697914e+00 2.73988181e-01 2.25606770e+02 -5.52380325e+00 1.40458020e+02 -3.07895864e+00 -1.46432924e+01 1.19910911e+02 -19.0315 -10.9488 -6.0727 -0.0023 -0.0022 -0.0018 31.8847 37.8506 59.1593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3797 37.7204 59.1559 86.5469 95.9310 138.6163 153.2933 178.5849 184.6851 192.6278 210.2493 227.2460 239.7965 248.6676 268.5534 295.3383 318.5959 333.5536 358.7439 406.7955 417.2765 438.4992 484.9859 501.4835 516.4376 557.8985 605.7784 620.3877 688.7598 713.8779 739.2313 817.8829 830.1096 840.7941 867.6539 905.8561 913.2430 920.0868 937.1982 943.0499 955.4038 968.3325 999.7760 1023.6328 1070.3030 1087.4086 1106.9216 1127.9941 1146.2293 1149.9512 1163.8786 1182.2380 1183.4585 1206.6920 1292.1388 1311.2479 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