Gaussian 09 GINC-KIMIK2063 CBGUSER 000295377 EM64L-G09RevD.01 22-Apr-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 211.5834999999999 0 1 AuxInfo=1/0/N:8,7,5,15,14,13,12,6,11,10,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:30ClO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15201.inp" -scrdir="/scratch/" chk=000295377.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 000295377 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 11 9 6 9 22 9 10 26 6 7 16 17 18 19 8 20 21 23 24 25 11 12 13 14 27 15 28 15 29 30 1.7275 1.2188 1.4884 1.4177 1.0189 1.4258 1.4238 1.0239 1.5344 1.5338 1.1087 1.1091 1.1134 1.1184 1.5267 1.1083 1.107 1.0964 1.0961 1.0963 1.414 1.4095 1.3956 1.3932 1.0982 1.3956 1.0911 1.4002 1.091 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 9 10 6 6 6 7 7 16 3 3 3 5 5 18 5 5 5 8 8 20 7 7 7 23 23 24 2 2 3 4 4 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 22 22 10 26 26 7 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 23 24 25 24 25 25 3 4 4 11 12 12 10 13 13 14 27 27 15 28 28 15 29 29 14 30 30 117.1082 114.0953 119.2342 124.5995 118.3661 116.5003 112.9417 110.0393 108.8024 110.2119 109.6337 104.89 113.3038 106.9089 108.6296 111.1612 109.7713 106.8108 111.555 109.8768 110.2136 109.6433 109.4765 105.918 111.7179 111.2372 111.7082 107.3547 107.2627 107.3124 122.5558 123.7788 113.5817 119.2465 122.6631 118.0817 120.682 117.8158 121.5022 120.2484 119.9009 119.8505 119.567 119.9003 120.5327 120.9355 119.2956 119.7689 119.6652 120.0779 120.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 22 22 22 6 6 22 22 10 10 26 26 9 9 26 26 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 4 4 12 12 4 4 11 11 1 1 10 10 10 10 27 27 11 11 28 28 12 12 29 29 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 9 9 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 5 18 19 2 4 2 4 2 3 2 3 11 12 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 1 13 1 13 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 89.7226 -147.4737 -32.5461 -56.3717 66.432 -178.6404 15.612 -167.6007 159.9114 -23.3013 2.1553 -174.5868 173.4611 -3.281 177.7053 -3.3859 6.2527 -174.8385 72.8427 -47.5766 -165.5262 -50.7808 -171.2001 70.8503 -165.1824 74.3983 -43.5513 178.6177 56.8045 -59.548 -57.8541 -179.6673 63.9802 57.1112 -64.702 178.9455 59.8794 179.8307 -60.2784 -178.1726 -58.2213 61.6696 -62.3799 57.5713 177.4622 -1.0197 178.8922 -179.9786 -0.0666 -178.8439 1.3062 0.077 -179.7729 179.9355 -0.0733 0.0211 -179.9877 -0.0434 -179.9891 179.8066 -0.1391 0.0149 179.9836 -179.9762 -0.0076 -0.0037 -179.9724 179.9417 -0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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= 7750 NPrTT= 38585 LenC2= 6754 LenP2D= 21807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00184 0.00323 0.00324 0.00414 0.00662 0.01354 0.01376 0.01513 0.01773 0.01961 0.02036 0.02075 0.02104 0.02115 0.02135 0.02147 0.02150 0.03395 0.03541 0.03995 0.04776 0.04836 0.05310 0.05437 0.05495 0.05583 0.08320 0.08532 0.09644 0.12153 0.12390 0.12687 0.15053 0.15989 0.16000 0.16001 0.16003 0.16009 0.16030 0.16064 0.16433 0.19160 0.21575 0.21937 0.22010 0.22186 0.22384 0.22797 0.23623 0.25051 0.26029 0.26388 0.28571 0.29081 0.29674 0.30732 0.32161 0.32266 0.32749 0.32777 0.32877 0.32966 0.33844 0.34090 0.34145 0.34289 0.34352 0.34705 0.34797 0.35119 0.38036 0.41234 0.41519 0.42689 0.42966 0.43791 0.44674 0.44739 0.45948 0.46148 0.49161 0.57396 0.92759 RFO step: Lambda=-3.47170022D-08. 1 2 3 0.00109387 0.00000251 0.00000000 0.00000135 0.00000129 0.00000129 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 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 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 3.48843 2.39638 2.78278 2.63340 1.92869 2.66700 2.66555 1.93637 2.92303 2.92176 2.09291 2.09634 2.09445 2.08497 2.91804 2.09766 2.09702 2.09001 2.08875 2.09033 2.68980 2.69222 2.64982 2.66360 2.06289 2.67239 2.06680 2.67133 2.06983 2.06809 2.11679 2.06207 2.10229 2.22513 2.06309 1.99495 1.99115 1.90032 1.88412 1.91742 1.90345 1.86285 1.98307 1.89934 1.85341 1.91870 1.91996 1.88609 1.96537 1.90685 1.91317 1.91127 1.90242 1.86188 1.93608 1.94690 1.93519 1.88240 1.87827 1.88235 2.14417 2.16782 1.97119 2.07608 2.16479 2.04232 2.07050 2.06377 2.14892 2.10020 2.05805 2.12494 2.07545 2.09300 2.11474 2.11765 2.07359 2.09195 2.08184 2.09030 2.11104 1.82967 -2.30965 -0.28309 -1.24374 0.90013 2.92669 0.02892 -3.11775 3.10077 -0.04591 -0.00973 3.13702 3.12474 -0.01169 -3.13666 0.00388 0.01182 -3.13083 1.11070 -1.02249 -3.09745 -1.03785 3.11214 1.03718 -3.05388 1.09611 -0.97885 3.10377 0.97600 -1.05845 -1.04018 3.11524 1.08078 0.99590 -1.13187 3.11686 1.04746 -3.13678 -1.03850 -3.11047 -1.01152 1.08676 -1.07960 1.01935 3.11762 -0.00091 3.14029 -3.14151 -0.00031 -3.13961 0.00284 0.00094 -3.13979 3.14092 -0.00042 -0.00028 3.14156 -0.00100 3.14124 3.13970 -0.00125 0.00025 3.14156 -3.14159 -0.00029 0.00038 -3.14092 3.14132 0.00002 -0.00004 0.00009 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00002 -0.00001 -0.00003 0.00000 0.00012 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00011 -0.00004 0.00006 0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00001 0.00001 0.00004 0.00009 -0.00002 0.00006 -0.00011 0.00006 -0.00008 -0.00006 0.00010 -0.00003 0.00004 0.00005 -0.00006 0.00004 0.00005 -0.00004 -0.00001 0.00002 0.00002 -0.00003 -0.00008 0.00001 0.00006 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00005 -0.00005 0.00010 0.00007 0.00014 -0.00021 0.00002 -0.00001 -0.00001 0.00015 -0.00015 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00004 -0.00002 0.00005 -0.00126 -0.00132 -0.00125 -0.00112 -0.00121 0.00022 0.00013 -0.00170 -0.00162 -0.00051 -0.00043 0.00161 0.00181 0.00046 0.00066 0.00028 0.00030 0.00030 0.00042 0.00044 0.00045 0.00034 0.00036 0.00037 0.00028 0.00028 0.00031 0.00011 0.00011 0.00015 0.00018 0.00018 0.00021 -0.00008 -0.00007 -0.00006 -0.00010 -0.00009 -0.00008 -0.00003 -0.00002 -0.00002 0.00011 0.00017 -0.00008 -0.00002 -0.00010 -0.00022 0.00009 -0.00002 0.00001 0.00005 -0.00005 -0.00001 -0.00010 -0.00004 0.00002 0.00008 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00011 0.00011 0.00002 0.00002 0.00001 -0.00011 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00007 -0.00005 -0.00002 0.00006 0.00002 -0.00007 0.00003 -0.00009 0.00003 -0.00001 0.00007 -0.00004 -0.00001 0.00002 -0.00004 -0.00008 0.00005 0.00014 0.00002 -0.00013 0.00000 -0.00003 -0.00003 0.00001 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00002 0.00006 -0.00003 0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00091 0.00094 0.00092 0.00227 0.00231 0.00228 -0.00001 -0.00016 -0.00141 -0.00156 -0.00128 -0.00112 -0.00099 -0.00083 0.00056 0.00052 0.00028 0.00024 0.00022 0.00014 0.00018 0.00012 0.00004 0.00008 0.00011 0.00003 0.00006 -0.00018 -0.00020 -0.00030 -0.00008 -0.00010 -0.00020 -0.00008 -0.00009 -0.00020 -0.00023 -0.00020 -0.00022 -0.00020 -0.00017 -0.00019 -0.00026 -0.00024 -0.00025 -0.00025 -0.00005 -0.00021 -0.00001 0.00010 -0.00002 0.00006 -0.00006 0.00015 0.00015 -0.00005 -0.00004 -0.00005 0.00000 0.00008 0.00012 0.00006 0.00004 0.00006 0.00003 -0.00002 0.00001 -0.00006 -0.00003 -0.00023 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00007 -0.00003 0.00002 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00003 0.00007 -0.00010 0.00013 -0.00016 0.00003 -0.00002 -0.00004 0.00003 0.00000 -0.00005 0.00008 -0.00007 0.00011 0.00001 -0.00004 0.00001 -0.00002 -0.00006 0.00002 0.00006 0.00003 -0.00007 0.00002 -0.00004 -0.00002 -0.00002 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00007 -0.00002 0.00009 0.00002 0.00013 -0.00015 -0.00001 0.00001 0.00000 0.00010 -0.00009 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00095 0.00093 0.00097 0.00101 0.00099 0.00103 -0.00113 -0.00137 -0.00119 -0.00143 -0.00298 -0.00274 -0.00150 -0.00126 0.00217 0.00233 0.00074 0.00090 0.00050 0.00044 0.00048 0.00054 0.00048 0.00052 0.00045 0.00039 0.00043 0.00009 0.00008 0.00000 0.00003 0.00002 -0.00006 0.00010 0.00009 0.00001 -0.00030 -0.00027 -0.00028 -0.00030 -0.00026 -0.00027 -0.00029 -0.00026 -0.00027 -0.00013 0.00012 -0.00029 -0.00003 -0.00001 -0.00024 0.00015 -0.00008 0.00016 0.00020 -0.00010 -0.00005 -0.00015 -0.00005 0.00010 0.00020 0.00010 0.00007 0.00006 0.00003 0.00002 0.00005 -0.00009 -0.00005 3.48821 2.39647 2.78279 2.63339 1.92870 2.66700 2.66553 1.93637 2.92304 2.92181 2.09290 2.09632 2.09448 2.08496 2.91806 2.09765 2.09705 2.09003 2.08875 2.09035 2.68987 2.69218 2.64984 2.66363 2.06290 2.67236 2.06683 2.67134 2.06983 2.06809 2.11682 2.06213 2.10219 2.22526 2.06293 1.99498 1.99112 1.90028 1.88415 1.91742 1.90340 1.86293 1.98300 1.89945 1.85343 1.91865 1.91997 1.88607 1.96531 1.90687 1.91323 1.91130 1.90235 1.86191 1.93605 1.94688 1.93517 1.88245 1.87828 1.88236 2.14415 2.16782 1.97120 2.07600 2.16477 2.04241 2.07052 2.06389 2.14877 2.10019 2.05806 2.12494 2.07555 2.09291 2.11473 2.11762 2.07358 2.09199 2.08183 2.09028 2.11108 1.83062 -2.30872 -0.28212 -1.24273 0.90112 2.92772 0.02779 -3.11912 3.09958 -0.04733 -0.01271 3.13428 3.12324 -0.01295 -3.13449 0.00621 0.01256 -3.12993 1.11121 -1.02205 -3.09697 -1.03731 3.11262 1.03771 -3.05343 1.09650 -0.97841 3.10386 0.97608 -1.05845 -1.04015 3.11525 1.08072 0.99600 -1.13178 3.11687 1.04715 -3.13705 -1.03878 -3.11076 -1.01178 1.08649 -1.07989 1.01909 3.11735 -0.00104 3.14041 3.14138 -0.00035 -3.13962 0.00260 0.00110 -3.13987 3.14108 -0.00022 -0.00038 3.14151 -0.00115 3.14120 3.13979 -0.00105 0.00036 -3.14156 -3.14153 -0.00026 0.00040 -3.14087 3.14123 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.006784 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.141342e-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 R30 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 11 9 6 9 22 9 10 26 6 7 16 17 18 19 8 20 21 23 24 25 11 12 13 14 27 15 28 15 29 30 1.846 1.2681 1.4726 1.3935 1.0206 1.4113 1.4105 1.0247 1.5468 1.5461 1.1075 1.1093 1.1083 1.1033 1.5442 1.11 1.1097 1.106 1.1053 1.1062 1.4234 1.4247 1.4022 1.4095 1.0916 1.4142 1.0937 1.4136 1.0953 1.0944 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 9 10 6 6 6 7 7 16 3 3 3 5 5 18 5 5 5 8 8 20 7 7 7 23 23 24 2 2 3 4 4 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 22 22 10 26 26 7 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 23 24 25 24 25 25 3 4 4 11 12 12 10 13 13 14 27 27 15 28 28 15 29 29 14 30 30 121.2832 118.1478 120.4525 127.4905 118.2062 114.3022 114.0842 108.8805 107.9521 109.8599 109.0595 106.7335 113.6213 108.8243 106.1927 109.9333 110.0054 108.0651 112.6077 109.2543 109.6166 109.5078 109.0008 106.6781 110.9293 111.5493 110.878 107.8534 107.6171 107.8505 122.852 124.2067 112.9406 118.9504 124.0333 117.0163 118.6308 118.2451 123.1241 120.3325 117.9174 121.7501 118.9143 119.9198 121.1659 121.3322 118.8077 119.8601 119.2806 119.7656 120.9538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 22 22 22 6 6 22 22 10 10 26 26 9 9 26 26 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 4 4 12 12 4 4 11 11 1 1 10 10 10 10 27 27 11 11 28 28 12 12 29 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 9 9 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 5 18 19 2 4 2 4 2 3 2 3 11 12 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 1 13 1 13 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 104.8321 -132.3331 -16.2198 -71.261 51.5737 167.6871 1.6572 -178.634 177.661 -2.6302 -0.5576 179.7382 179.0345 -0.6697 -179.7172 0.2223 0.6773 -179.3833 63.6386 -58.5844 -177.4709 -59.4643 178.3127 59.4262 -174.9743 62.8026 -56.0838 177.8329 55.9207 -60.645 -59.5978 178.49 61.9243 57.0608 -64.8513 178.583 60.0149 -179.7242 -59.5019 -178.2166 -57.9557 62.2666 -61.8566 58.4043 178.6266 -0.0519 179.9256 180.0045 -0.018 -179.8866 0.1629 0.0539 -179.8966 179.9616 -0.0242 -0.016 179.9982 -0.0573 179.9799 179.8913 -0.0715 0.0144 -180.0021 -180.0 -0.0164 0.0219 -179.9615 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.5834999999999 AuxInfo=1/0/N:8,7,5,15,14,13,12,6,11,10,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:30ClO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285796 0.000000 5.005839 2.314017 0.000000 3.001072 2.334600 2.379030 0.000000 7.049537 3.570498 2.525272 4.448297 0.000000 6.472810 2.785890 1.488446 3.735481 1.534426 0.000000 7.223093 4.802376 3.182608 5.073151 1.533751 2.557647 0.000000 8.175400 5.866444 4.558432 6.177682 2.530578 3.908415 1.526713 0.000000 4.411215 1.218756 1.417670 1.425753 3.328196 2.479579 4.247052 5.425796 0.000000 2.734302 2.916474 3.733809 1.423796 5.651511 4.989708 6.377972 7.370358 2.522967 0.000000 1.727507 4.319815 4.812886 2.448198 6.798248 6.181693 7.322641 8.267358 3.787330 1.413967 0.000000 4.025444 2.781948 4.393936 2.485969 6.020150 5.383289 7.002520 7.923903 2.994933 1.409495 2.421216 0.000000 2.679953 5.282501 6.113592 3.738229 8.017649 7.426087 8.618500 9.494921 4.971271 2.451411 1.395637 2.807234 0.000000 4.504329 4.111206 5.780747 3.750063 7.362723 6.768726 8.341457 9.191226 4.387110 2.430291 2.777287 1.393246 2.417165 0.000000 3.983928 5.198665 6.521944 4.246181 8.265077 7.679731 9.072517 9.913228 5.213613 2.823142 2.412000 2.430535 1.395610 1.400218 0.000000 6.668208 3.216680 2.723760 4.087633 1.108663 2.179323 2.180937 2.768671 3.080183 5.129785 6.275118 5.404335 7.410855 6.682508 7.588351 0.000000 8.100672 4.139615 3.449636 5.394380 1.109074 2.163677 2.173834 2.753939 4.160551 6.524610 7.742776 6.723297 8.911364 8.035612 9.041503 1.758152 0.000000 7.008843 3.716842 2.102153 4.464915 2.197152 1.113368 2.741625 4.180459 3.322209 5.778410 6.892534 6.264630 8.179939 7.651583 8.513066 3.108895 2.618301 0.000000 6.911304 2.388068 2.128326 3.990519 2.183163 1.118375 3.504897 4.698933 2.582537 5.047058 6.358975 5.156634 7.491587 6.495439 7.550959 2.594120 2.400428 1.791810 0.000000 7.816958 5.392233 3.567136 5.698082 2.176354 2.786355 1.108269 2.167186 4.822750 7.067940 8.008384 7.726694 9.344259 9.097558 9.833235 3.098052 2.541661 2.509931 3.731190 0.000000 6.321144 4.732210 2.883214 4.487201 2.179702 2.812455 1.106990 2.164087 3.939003 5.810891 6.603420 6.618296 7.929358 7.934291 8.520984 2.549506 3.095034 3.034265 3.873743 1.768230 0.000000 4.682759 3.189345 1.018886 2.557805 2.776081 2.119407 2.917396 4.278999 2.111585 3.979944 4.830173 4.886056 6.198719 6.233474 6.799464 2.998725 3.822838 2.484463 3.012352 3.298269 2.300277 0.000000 7.868024 5.705607 4.704555 5.956954 2.800661 4.240511 2.184443 1.096414 5.317559 7.014400 7.872597 7.509731 9.019773 8.698543 9.393888 2.584087 3.112133 4.752320 4.947362 3.092766 2.537329 4.449723 0.000000 8.521786 6.771316 5.246123 6.816082 3.489951 4.727136 2.178208 1.096091 6.202484 8.037622 8.812657 8.716249 10.065350 9.974846 10.597034 3.779226 3.766858 4.844884 5.615406 2.506608 2.499310 4.789891 1.766489 0.000000 9.113042 6.270037 5.155111 6.917599 2.803608 4.228227 2.184257 1.096328 6.005787 8.089538 9.085101 8.507456 10.287966 9.776050 10.602214 3.132368 2.571258 4.439755 4.843600 2.535728 3.089777 5.039294 1.765636 1.765940 0.000000 2.494015 3.218518 2.511929 1.023939 4.677453 3.982976 5.003941 6.142518 2.113863 2.092048 2.593605 3.374979 3.985714 4.521316 4.772698 4.445621 5.710822 4.538749 4.464097 5.551886 4.244140 2.299132 5.993580 6.635253 6.981853 0.000000 4.908768 2.046279 4.078933 2.736599 5.449729 4.811734 6.605144 7.521127 2.678286 2.176201 3.422778 1.098162 3.905330 2.161061 3.422181 4.853453 6.020464 5.731691 4.406888 7.306535 6.388211 4.754311 7.148374 8.400856 7.985634 3.743319 0.000000 2.806649 6.321553 6.969531 4.605293 8.907677 8.335881 9.393047 10.243299 5.918980 3.435436 2.157859 3.898267 1.091063 3.411065 2.164556 8.312437 9.842532 9.045264 8.472825 10.107976 8.627050 6.945571 9.757476 10.736688 11.089864 4.671402 4.996381 0.000000 5.595311 4.519351 6.454207 4.631320 7.846111 7.280934 8.947688 9.748258 5.038515 3.414592 3.868318 2.149204 3.405192 1.091031 2.160546 7.137481 8.402165 8.190920 6.862137 9.710522 8.646787 7.011992 9.233495 10.596647 10.242212 5.481472 2.473703 4.312914 0.000000 4.836993 6.195772 7.602506 5.333978 9.303478 8.737301 10.128931 10.929208 6.280359 3.910955 3.399878 3.414218 2.157047 2.163096 1.087827 8.594144 10.052888 9.579357 8.566746 10.906168 9.582749 7.886692 10.369669 11.615754 11.607431 5.842637 4.315701 2.495099 2.490060 0.000000 0.9424215 0.2224275 0.1961782 -9.96228 -9.95841 -9.93133 -9.91175 -9.90206 -9.90167 -9.89998 -9.89685 -9.89612 -9.88400 -9.19940 -7.02436 -7.01127 -7.01104 -0.98778 -0.87462 -0.84464 -0.81929 -0.76771 -0.72560 -0.68597 -0.66782 -0.65326 -0.59418 -0.56868 -0.55427 -0.53845 -0.52118 -0.50759 -0.48872 -0.44613 -0.42923 -0.41577 -0.40830 -0.40172 -0.39592 -0.38840 -0.38279 -0.37842 -0.36220 -0.35928 -0.33968 -0.33132 -0.32417 -0.31544 -0.31191 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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 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 0.74381 1.22406 0.97434 1.00977 1.08461 0.93007 1.80224 1.78483 1.80208 0.22702 0.22818 0.22759 0.92030 0.70183 0.91274 0.93294 0.56659 0.95435 1.13241 0.85929 0.96749 0.83636 1.28947 1.05558 1.08250 0.43094 0.20801 0.39314 1.15923 0.83111 0.82638 0.73360 0.94182 0.95890 1.18695 0.14095 0.13291 0.48144 1.15910 0.83120 0.81573 0.75355 0.96303 0.98750 1.17396 0.17677 0.17735 0.46717 1.17429 0.81424 0.72696 0.59995 0.90442 0.88125 0.87896 0.15221 0.11409 0.10349 1.17433 0.81424 0.72980 0.65100 0.80377 0.91136 0.90887 0.08306 0.19613 0.13096 1.17429 0.81430 0.72628 0.58973 0.89357 0.87961 0.88832 0.13275 0.12117 0.11646 1.17422 0.81435 0.72619 0.67752 0.91053 0.92510 0.88477 0.20047 0.22959 0.15471 1.17446 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-1.7276 -5526.7394 -1125.0635 -449.9066 -35.8462 147.1379 -100.3228 -26.2259 23.2560 -8.5628 -1138.0042 -1094.6206 -265.5447 -15.0471 27.9842 -15.1554 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 0 211.5834999999999 AuxInfo=1/0/N:8,7,5,15,14,13,12,6,11,10,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:30ClO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.362743 0.000000 4.876185 2.338223 0.000000 3.015501 2.369001 2.338140 0.000000 7.074657 3.787444 2.527145 4.621087 0.000000 6.346973 2.852854 1.472581 3.725346 1.546802 0.000000 7.034933 4.934747 3.127648 5.117465 1.546131 2.595189 0.000000 8.161848 6.104235 4.557720 6.375792 2.571096 3.965801 1.544161 0.000000 4.389899 1.268108 1.393533 1.411313 3.495805 2.498320 4.309159 5.600085 0.000000 2.819892 2.983570 3.699318 1.410548 5.872124 5.007556 6.439973 7.612367 2.530747 0.000000 1.846000 4.392594 4.755450 2.441180 6.978901 6.165634 7.321149 8.457836 3.787807 1.423380 0.000000 4.132971 2.903190 4.434780 2.503735 6.363233 5.506387 7.189396 8.297210 3.067467 1.424659 2.428564 0.000000 2.797130 5.399152 6.086007 3.748631 8.260183 7.456766 8.660496 9.745276 5.007139 2.484668 1.402223 2.838358 0.000000 4.629474 4.258005 5.831055 3.775147 7.741135 6.914597 8.546397 9.603788 4.473538 2.458581 2.783527 1.409516 2.440000 0.000000 4.118508 5.344485 6.544637 4.273173 8.599422 7.784367 9.214129 10.271713 5.286959 2.864153 2.425623 2.461141 1.414169 1.413605 0.000000 6.944185 3.488959 2.776329 4.440978 1.107521 2.174375 2.186455 2.818579 3.360966 5.539871 6.672700 5.902949 7.871577 7.222949 8.115561 0.000000 8.146689 4.438304 3.451826 5.596551 1.109336 2.163559 2.177460 2.786748 4.366101 6.815196 7.985545 7.181446 9.243897 8.553092 9.499658 1.778964 0.000000 6.772388 3.713421 2.109541 4.372378 2.188598 1.108336 2.841826 4.263956 3.274685 5.696357 6.770308 6.281962 8.092857 7.683882 8.498356 3.094983 2.516268 0.000000 6.780844 2.367390 2.071710 3.913747 2.185773 1.103320 3.538400 4.752995 2.527276 5.014518 6.307598 5.231656 7.497426 6.608357 7.628992 2.505642 2.470453 1.790008 0.000000 7.387623 5.469854 3.450311 5.582461 2.180505 2.811185 1.110033 2.182059 4.784126 6.967870 7.811512 7.784899 9.189971 9.165606 9.805943 3.098797 2.537068 2.604731 3.808583 0.000000 6.073638 4.765811 2.820498 4.464945 2.184943 2.853340 1.109697 2.175239 3.929019 5.764622 6.500785 6.658394 7.843351 7.971703 8.505650 2.533673 3.096136 3.204303 3.861283 1.780630 0.000000 4.434683 3.245811 1.020616 2.496948 2.936584 2.151319 3.012407 4.464954 2.103632 3.904095 4.702521 4.897557 6.092700 6.239253 6.757929 3.292232 3.928307 2.465915 2.985143 3.209677 2.441884 0.000000 8.080374 5.976365 4.744480 6.290554 2.837203 4.294395 2.197217 1.105987 5.565487 7.404003 8.246949 7.998692 9.458497 9.239336 9.914569 2.633957 3.146809 4.831742 4.957599 3.107777 2.537320 4.742868 0.000000 8.381390 6.966793 5.225309 6.941778 3.536012 4.791391 2.204534 1.105317 6.324755 8.186708 8.893095 8.996641 10.191114 10.280728 10.835033 3.833960 3.804477 4.962394 5.679263 2.529121 2.523942 4.934456 1.787318 0.000000 9.116968 6.554967 5.148362 7.133253 2.832461 4.268599 2.196694 1.106156 6.203428 8.380970 9.321983 8.963411 10.608796 10.292574 11.056532 3.179660 2.593273 4.459106 4.917961 2.547194 3.102539 5.185632 1.785306 1.787421 0.000000 2.417183 3.257835 2.468302 1.024684 4.766001 3.940726 4.954929 6.228968 2.099719 2.056526 2.540463 3.374294 3.941545 4.515015 4.754743 4.716407 5.802996 4.435017 4.375918 5.326147 4.159589 2.189433 6.229426 6.646898 7.068544 0.000000 4.982290 2.162828 4.137327 2.732861 5.824026 4.970940 6.838841 7.926455 2.751310 2.162778 3.413665 1.091634 3.929868 2.190377 3.457517 5.342880 6.529346 5.790732 4.519342 7.446382 6.464087 4.799891 7.631714 8.724917 8.484110 3.735242 0.000000 2.901741 6.429780 6.915837 4.607304 9.108470 8.331678 9.379353 10.440046 5.938764 3.465302 2.166177 3.931864 1.093706 3.441094 2.190191 8.746154 10.125970 8.919488 8.452102 9.878778 8.493263 6.800278 10.162548 10.798295 11.353340 4.612116 5.023252 0.000000 5.724772 4.674205 6.530424 4.660439 8.274539 7.470306 9.209763 10.222218 5.140336 3.442667 3.878807 2.162014 3.434066 1.095306 2.177097 7.701723 8.997660 8.268483 7.023952 9.857696 8.721933 7.050855 9.814224 10.967225 10.840938 5.484061 2.511944 4.352116 0.000000 4.972931 6.357195 7.635635 5.367385 9.662681 8.860288 10.287226 11.314370 6.365509 3.958537 3.418595 3.454178 2.175825 2.188007 1.094384 9.145446 10.550674 9.578854 8.670092 10.893983 9.572013 7.850287 10.920045 11.873436 12.101844 5.827472 4.367197 2.523530 2.521859 0.000000 0.9303159 0.2175539 0.1884891 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= 181 181 181 181 181 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 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= 7750 NPrTT= 38585 LenC2= 6709 LenP2D= 21602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.05D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1071.69198336688 -1071.61378890916 0.078194457723 -1071.96065887691 -0.346869967756 -1071.96152595711 -0.000867080198 -1072.03472753762 -0.073201580512 -1072.08226071411 -0.047533176490 -1072.08329813335 -0.001037419236 -1072.08336087293 -0.000062739578 -1072.08336685518 -0.000005982254 -1072.08336201933 0.000004835853 -1072.08336158397 0.000000435355 -1072.08336228663 -0.000000702657 -1072.08336231047 -0.000000023838 -1072.08336233756 -0.000000027096 -1072.08336233979 -0.000000002225 -1072.08336233989 -0.000000000099 -1072.08336233984 0.000000000047 -1072.08336234 17 1.068246369058e+03 -4.608804978630e+03 1.423270738818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50969930e-01 7.60547667e-01 1.17417475e-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 17 8 7 7 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 -0.013362734 0.046455004 -0.009651927 0.000633760 -0.063307876 0.008719880 0.001265568 -0.011343461 0.009856990 -0.002491428 -0.005954339 -0.002482752 -0.001572641 -0.004008201 0.000978555 0.004620590 -0.007598556 -0.012620886 -0.001181265 0.000160877 -0.001294552 -0.002934165 0.005146169 0.003092341 -0.003150585 0.067124626 -0.013660413 -0.016262281 0.005745478 -0.002790516 0.008337837 -0.032005460 0.006446227 -0.008514110 -0.014855178 -0.000235858 0.005692881 0.004765532 0.000494633 0.005397680 -0.007254185 0.002198981 0.009952010 -0.005390641 0.003301081 0.001600239 0.000700194 -0.001388530 -0.001619947 0.001155547 -0.001555944 -0.000326234 -0.001269612 0.004189107 0.002553190 0.011028607 0.001130892 -0.000163312 -0.001017258 -0.000853792 0.001790423 0.001791728 0.000679653 0.002739144 0.005273920 -0.001770220 0.004543613 -0.001030295 0.004382043 -0.003194224 0.005638451 0.001159504 -0.003954223 -0.005042531 -0.000874975 0.001004163 -0.000450006 0.000946811 0.002710990 0.006465398 -0.000028313 0.000940002 0.002276660 -0.000078899 0.000273280 -0.002811191 0.000428671 0.004671777 -0.000389402 0.001282206 0.067124626 0.012576200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.09518542393 -1072.09718839419 -0.002002970256 -1072.09717418755 0.000014206640 -1072.09719567297 -0.000021485426 -1072.09719672298 -0.000001050006 -1072.09736875923 -0.000172036250 -1072.09736877339 -0.000000014160 -1072.09736887975 -0.000000106359 -1072.09736905779 -0.000000178039 -1072.09736906984 -0.000000012056 -1072.09736907079 -0.000000000954 -1072.09736907083 -0.000000000035 -1072.09736907088 -0.000000000045 -1072.09736907 13 1.067694229036e+03 -4.582489455155e+03 1.410426526478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 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 -100.716067 -18.733217 -14.044053 -14.028449 -10.034199 -9.969819 -9.968993 -9.933530 -9.920906 -9.910920 -9.910498 -9.905195 -9.900248 -9.896623 -9.887025 -9.195022 -7.020314 -7.007460 -7.006838 -0.963967 -0.874970 -0.846069 -0.801023 -0.762389 -0.722051 -0.688878 -0.671684 -0.654558 -0.599282 -0.571189 -0.556632 -0.542028 -0.520697 -0.510976 -0.491432 -0.447647 -0.431964 -0.413114 -0.406826 -0.401363 -0.395611 -0.384931 -0.381604 -0.378368 -0.358126 -0.351358 -0.340041 -0.334275 -0.324134 -0.317075 -0.307079 -0.294749 -0.289755 -0.288047 -0.285319 -0.276608 -0.226690 -0.219158 -0.215700 -0.194647 -0.044190 -0.043158 -0.030332 0.012552 0.030580 0.081917 0.089452 0.097926 0.100838 0.107082 0.120266 0.126819 0.132557 0.135053 0.141521 0.146022 0.149316 0.163847 0.169081 0.175138 0.183185 0.192471 0.195423 0.205928 0.210755 0.212567 0.223766 0.230288 0.249190 0.254292 0.263922 0.274425 0.278306 0.283168 0.294152 0.296429 0.303901 0.316614 0.326865 0.333427 0.336011 0.347574 0.352947 0.356928 0.365661 0.370769 0.375711 0.386728 0.390823 0.395692 0.404254 0.415571 0.418862 0.425240 0.433002 0.452889 0.462090 0.469425 0.486397 0.501885 0.505172 0.531766 0.543306 0.576542 0.590881 0.604868 0.606116 0.627069 0.640516 0.647672 0.680603 0.688066 0.712089 0.724080 0.755532 0.792927 0.799133 0.822181 0.856640 0.860115 0.877056 0.896005 0.909336 0.925378 0.950143 0.966093 0.985282 1.000923 1.006749 1.014052 1.038227 1.054730 1.077297 1.082752 1.110797 1.120905 1.130626 1.141274 1.184563 1.205346 1.208664 1.229153 1.265553 1.332410 1.377374 1.425903 1.436756 1.499525 1.708623 5.865277 5.901510 5.920022 8.829402 22.265790 22.393362 22.488537 22.533492 22.571361 22.583581 22.637855 22.640125 22.655898 22.664879 22.767238 31.466112 31.513465 41.552656 217.732955 137.016891 29.117714 22.044809 22.046205 15.960268 15.956815 15.955418 15.958901 15.955068 15.956000 15.955956 15.954470 15.959156 15.957978 15.957734 21.398229 20.479916 20.496479 20.497967 2.323141 2.149004 1.973382 2.210379 2.110485 1.407404 1.641618 1.909541 1.589553 1.598713 1.488423 1.532193 1.614798 1.366051 1.531849 1.431984 1.309354 1.289596 1.485485 1.301787 1.163187 1.440627 1.506812 1.097888 1.247402 1.857004 1.476336 1.267204 1.531329 1.120021 1.534536 1.338067 1.847963 1.128464 1.210338 2.309449 1.466488 1.455578 2.083168 2.257977 1.616561 1.551691 1.600056 2.672548 2.181780 1.338324 1.128353 1.262452 1.265773 1.855819 1.807758 1.139996 1.404860 1.133540 1.172173 1.264782 1.247877 1.385422 1.288232 1.057546 1.355633 1.347739 1.622671 1.332968 1.272604 1.202629 1.153857 1.356944 1.634317 1.300406 1.304443 1.221293 1.355929 1.449219 1.385343 1.499331 1.562582 1.717027 1.813712 1.757578 1.403653 1.827324 1.530984 1.522970 2.083284 1.358430 1.927992 1.882098 1.817250 1.570548 2.043018 1.730253 2.256204 2.149642 2.404374 2.157940 1.874311 1.887186 2.385258 2.187065 1.873626 2.959875 2.838151 2.056127 1.984492 2.107627 2.038101 2.895602 2.204601 2.637266 2.516960 3.143459 2.380114 2.746872 2.675620 2.813018 2.691219 2.683304 2.932750 2.969630 2.623858 2.995515 2.948097 2.828681 2.950718 2.921223 2.955043 2.915860 2.867619 2.903611 3.010182 2.884796 2.618044 2.750862 2.580409 2.616801 2.699802 2.698228 2.813555 3.075346 2.858433 2.663744 2.758322 3.131043 2.789158 3.148189 3.345888 3.248130 3.609842 4.997134 16.518119 16.580833 16.515823 34.871136 57.408926 57.395088 57.415245 57.407755 57.406516 57.405153 57.389587 57.392194 57.371360 57.397376 57.381955 80.072233 80.073411 105.846303 561.960238 1.067694229036D+03 PT2571.800S 2018-04-22T22:04:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O N N 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 -0.027339 -0.255193 -0.393284 -0.505340 -0.349852 -0.403519 -0.336479 -0.697452 0.281895 0.587394 -0.412892 -0.305028 -0.216601 -0.240898 -0.243971 0.220865 0.199419 0.210172 0.256163 0.200948 0.176406 0.275660 0.216937 0.220031 0.215479 0.295764 0.313756 0.250509 0.231829 0.234621 0.00000 -9.96982 -9.96899 -9.93353 -9.92091 -9.91092 -9.91050 -9.90519 -9.90025 -9.89662 -9.88703 -9.19502 -7.02031 -7.00746 -7.00684 -0.96397 -0.87497 -0.84607 -0.80102 -0.76239 -0.72205 -0.68888 -0.67168 -0.65456 -0.59928 -0.57119 -0.55663 -0.54203 -0.52070 -0.51098 -0.49143 -0.44765 -0.43196 -0.41311 -0.40683 -0.40136 -0.39561 -0.38493 -0.38160 -0.37837 -0.35813 -0.35136 -0.34004 -0.33427 -0.32413 -0.31707 -0.30708 -0.29475 -0.28976 -0.28805 -0.28532 -0.27661 -0.22669 -0.21916 -0.21570 -0.19465 -0.04419 -0.04316 -0.03033 0.01255 0.03058 0.08192 0.08945 0.09793 0.10084 0.10708 0.12027 0.12682 0.13256 0.13505 0.14152 0.14602 0.14932 0.16385 0.16908 0.17514 0.18319 0.19247 0.19542 0.20593 0.21076 0.21257 0.22377 0.23029 0.24919 0.25429 0.26392 0.27443 0.27831 0.28317 0.29415 0.29643 0.30390 0.31661 0.32686 0.33343 0.33601 0.34757 0.35295 0.35693 0.36566 0.37077 0.37571 0.38673 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0.12413 0.50484 0.87775 0.47628 -0.28554 -0.13179 -0.61470 -0.03979 -1.97695 1.65218 2.12507 0.62071 -0.00464 0.93785 -0.08262 -1.78633 1.35089 -1.67564 -1.03019 -1.39668 -0.04545 0.00001 -0.06770 0.00512 -0.10979 -0.05384 0.01039 -0.00062 -0.11546 -0.09108 0.00695 -0.02166 0.04368 0.00136 -0.03933 -0.04856 -0.03217 -0.02638 0.00575 -0.02510 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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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 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 0.74383 1.22402 0.97466 1.01018 1.08475 0.93679 1.80079 1.78445 1.80231 0.22747 0.22886 0.22794 0.89758 0.68861 0.91145 0.93292 0.63256 0.97922 1.13250 0.85923 0.96998 0.85762 1.29126 1.01368 1.08449 0.44833 0.22635 0.41280 1.15911 0.83124 0.81844 0.70827 0.95682 0.96624 1.19647 0.14084 0.15108 0.48573 1.15907 0.83121 0.81682 0.74035 0.96461 0.99044 1.18236 0.16008 0.16253 0.47673 1.17432 0.81425 0.72722 0.60435 0.89545 0.87288 0.88553 0.12146 0.10308 0.12882 1.17432 0.81426 0.73085 0.64134 0.79884 0.92319 0.91130 0.05885 0.18671 0.14537 1.17431 0.81432 0.72534 0.60015 0.88943 0.87180 0.88831 0.14062 0.12194 0.12643 1.17426 0.81437 0.72504 0.68717 0.89465 0.91893 0.88673 0.18419 0.22660 0.17270 1.17448 0.81443 0.79226 0.11753 0.84742 0.85922 0.78649 0.11283 0.05313 0.15157 1.17437 0.81407 0.76594 0.27262 0.82162 0.93772 0.81890 -0.10001 -0.26613 0.17693 1.17445 0.81390 0.73808 0.73036 0.93488 0.72812 0.87811 0.12568 -0.04020 0.26510 1.17435 0.81409 0.75330 0.54519 0.93728 0.91201 0.77562 0.05885 0.12589 0.22377 1.17438 0.81411 0.75520 0.51341 0.89859 0.93953 0.77879 0.03565 0.09597 0.21884 1.17441 0.81413 0.75542 0.53158 0.90707 0.93811 0.75987 -0.01163 0.11571 0.23654 1.17439 0.81420 0.75347 0.52525 0.93228 0.89669 0.78205 0.14785 -0.02482 0.24614 0.51150 0.27230 0.51181 0.29369 0.51417 0.27683 0.50747 0.23108 0.51377 0.29315 0.51506 0.29570 0.49839 0.21140 0.51040 0.27449 0.51111 0.27231 0.51043 0.27899 0.49035 0.21664 0.50313 0.18213 0.51172 0.23541 0.51506 0.25496 0.51480 0.25161 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 Cl O N N 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 -0.088388 -0.296232 -0.414247 -0.484203 -0.327356 -0.385016 -0.352648 -0.684646 0.290639 0.583988 -0.348487 -0.320349 -0.224479 -0.221207 -0.247492 0.216196 0.194497 0.208999 0.261449 0.193081 0.189246 0.290212 0.215109 0.216571 0.210582 0.293005 0.314736 0.252867 0.229983 0.233590 0.00000 -6.33930157e-01 8.11917148e-01 -7.54705793e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6113 2.0637 -0.1918 2.6252 -79.9948 -99.6944 -99.6889 -5.6975 4.6512 -2.3352 13.1312 -6.5683 -6.5629 -5.6975 4.6512 -2.3352 18.8606 -56.4379 -7.8589 2.0175 -28.9875 5.1348 -14.4618 -17.4561 0.6810 -0.9921 -5711.2444 -1204.9843 -380.6100 -2.8135 190.7602 -80.0613 -34.8882 62.6317 -23.3873 -1184.0095 -1132.2662 -268.8695 -14.8091 38.8290 -5.3185 0 -1072.0973691 8.525E-9 2.408E-5 9.762744,-4.8833908,-4.8793532,-4.2359715,3.4580662,-1.7361534 C01 [X(C11H15Cl1N2O1)] -0.6339302 0.8119171 -0.0754706 @ 0.000004498 -0.000042860 -0.000000580 -0.000004640 -0.000090816 -0.000003656 -0.000012049 -0.000009531 0.000017595 0.000025765 -0.000030186 -0.000053365 -0.000009510 -0.000014008 0.000011881 0.000008364 -0.000013430 -0.000006109 0.000001377 0.000001772 -0.000021398 -0.000002345 0.000000565 0.000011520 -0.000003799 0.000131468 0.000024347 0.000012157 -0.000027482 0.000035546 -0.000017965 0.000102746 0.000008016 -0.000013918 0.000005603 -0.000033683 -0.000003719 -0.000046279 -0.000001786 0.000011715 -0.000002254 0.000008723 0.000005789 0.000011408 0.000000931 0.000003917 0.000005065 -0.000001767 0.000002113 0.000003992 0.000000449 -0.000006901 -0.000002050 -0.000003196 -0.000005071 0.000000963 -0.000003283 0.000000382 -0.000002842 0.000001739 -0.000001238 0.000008178 0.000004734 0.000007944 0.000005838 0.000001684 0.000005083 -0.000007413 0.000000869 -0.000000073 0.000003355 -0.000003239 -0.000004128 -0.000002910 -0.000002941 -0.000005700 -0.000003437 -0.000003284 -0.000001319 0.000001282 0.000012587 0.000002180 0.000008840 0.000000131 0.000000078 -0.000001354 -0.000003629 0.000001014 0.000005774 0.000001165 211.5834999999999 AuxInfo=1/0/N:8,7,5,15,14,13,12,6,11,10,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:30ClO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295377 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.5834999999999 0 1 AuxInfo=1/0/N:8,7,5,15,14,13,12,6,11,10,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:30ClO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16004.inp" -scrdir="/scratch/" chk=000295377-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 000295377 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 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| 0.000126 0.000030 0.096408 0.030879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.132427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.2713318666 188 432 188 60 60 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 0 211.5834999999999 AuxInfo=1/0/N:8,7,5,15,14,13,12,6,11,10,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:30ClO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.362744 0.000000 4.876185 2.338223 0.000000 3.015502 2.369001 2.338140 0.000000 7.074657 3.787444 2.527145 4.621087 0.000000 6.346973 2.852853 1.472581 3.725345 1.546802 0.000000 7.034933 4.934747 3.127648 5.117465 1.546131 2.595190 0.000000 8.161847 6.104234 4.557719 6.375791 2.571095 3.965800 1.544160 0.000000 4.389899 1.268108 1.393534 1.411313 3.495805 2.498320 4.309160 5.600084 0.000000 2.819892 2.983570 3.699318 1.410548 5.872124 5.007555 6.439973 7.612366 2.530746 0.000000 1.846000 4.392595 4.755451 2.441181 6.978901 6.165634 7.321150 8.457836 3.787807 1.423380 0.000000 4.132971 2.903190 4.434781 2.503735 6.363234 5.506387 7.189397 8.297209 3.067467 1.424659 2.428563 0.000000 2.797129 5.399152 6.086007 3.748631 8.260183 7.456766 8.660496 9.745276 5.007139 2.484667 1.402222 2.838358 0.000000 4.629474 4.258005 5.831055 3.775147 7.741135 6.914596 8.546397 9.603788 4.473537 2.458581 2.783526 1.409516 2.440000 0.000000 4.118508 5.344486 6.544637 4.273174 8.599423 7.784366 9.214130 10.271713 5.286959 2.864154 2.425622 2.461141 1.414169 1.413606 0.000000 6.944186 3.488959 2.776329 4.440978 1.107522 2.174376 2.186456 2.818579 3.360967 5.539871 6.672701 5.902949 7.871577 7.222949 8.115561 0.000000 8.146689 4.438303 3.451826 5.596551 1.109336 2.163560 2.177460 2.786747 4.366102 6.815196 7.985545 7.181446 9.243897 8.553092 9.499658 1.778964 0.000000 6.772389 3.713421 2.109541 4.372378 2.188598 1.108337 2.841827 4.263956 3.274685 5.696357 6.770309 6.281963 8.092857 7.683882 8.498356 3.094984 2.516269 0.000000 6.780844 2.367390 2.071710 3.913747 2.185773 1.103319 3.538400 4.752994 2.527277 5.014518 6.307598 5.231657 7.497426 6.608357 7.628993 2.505641 2.470453 1.790008 0.000000 7.387623 5.469854 3.450310 5.582460 2.180505 2.811185 1.110032 2.182059 4.784126 6.967870 7.811513 7.784899 9.189971 9.165606 9.805943 3.098797 2.537068 2.604731 3.808583 0.000000 6.073638 4.765810 2.820498 4.464945 2.184943 2.853341 1.109698 2.175239 3.929019 5.764621 6.500785 6.658394 7.843350 7.971702 8.505650 2.533673 3.096136 3.204304 3.861283 1.780630 0.000000 4.434684 3.245811 1.020616 2.496948 2.936584 2.151319 3.012407 4.464953 2.103632 3.904095 4.702522 4.897558 6.092700 6.239253 6.757929 3.292233 3.928306 2.465915 2.985142 3.209677 2.441884 0.000000 8.080374 5.976365 4.744480 6.290554 2.837203 4.294396 2.197218 1.105987 5.565487 7.404003 8.246949 7.998693 9.458497 9.239336 9.914570 2.633957 3.146809 4.831743 4.957598 3.107777 2.537320 4.742868 0.000000 8.381391 6.966793 5.225309 6.941778 3.536012 4.791391 2.204534 1.105317 6.324755 8.186708 8.893096 8.996641 10.191114 10.280728 10.835034 3.833960 3.804476 4.962394 5.679263 2.529122 2.523943 4.934456 1.787318 0.000000 9.116967 6.554966 5.148361 7.133252 2.832460 4.268599 2.196693 1.106155 6.203428 8.380969 9.321983 8.963410 10.608795 10.292573 11.056531 3.179659 2.593272 4.459106 4.917960 2.547194 3.102539 5.185632 1.785306 1.787421 0.000000 2.417183 3.257835 2.468302 1.024684 4.766001 3.940726 4.954929 6.228968 2.099719 2.056526 2.540463 3.374293 3.941544 4.515015 4.754743 4.716407 5.802996 4.435017 4.375918 5.326147 4.159589 2.189433 6.229426 6.646898 7.068544 0.000000 4.982291 2.162829 4.137328 2.732861 5.824026 4.970940 6.838842 7.926455 2.751310 2.162778 3.413665 1.091634 3.929868 2.190376 3.457517 5.342881 6.529347 5.790732 4.519343 7.446383 6.464087 4.799892 7.631714 8.724918 8.484110 3.735242 0.000000 2.901741 6.429781 6.915837 4.607304 9.108471 8.331678 9.379354 10.440046 5.938765 3.465302 2.166177 3.931864 1.093706 3.441094 2.190191 8.746155 10.125970 8.919488 8.452103 9.878778 8.493263 6.800279 10.162549 10.798296 11.353339 4.612116 5.023252 0.000000 5.724772 4.674205 6.530424 4.660439 8.274539 7.470306 9.209763 10.222217 5.140336 3.442667 3.878806 2.162014 3.434066 1.095306 2.177097 7.701723 8.997660 8.268483 7.023952 9.857695 8.721932 7.050854 9.814224 10.967225 10.840937 5.484061 2.511944 4.352116 0.000000 4.972931 6.357195 7.635635 5.367384 9.662681 8.860287 10.287226 11.314369 6.365508 3.958537 3.418593 3.454177 2.175824 2.188007 1.094383 9.145446 10.550674 9.578853 8.670092 10.893982 9.572012 7.850286 10.920045 11.873436 12.101843 5.827471 4.367196 2.523529 2.521859 0.000000 C11H15ClN2O 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 0 211.5834999999999 AuxInfo=1/0/N:8,7,5,15,14,13,12,6,11,10,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1/rA:30ClO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s2s3s4;s4;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9303159 0.2175539 0.1884891 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= 7750 NPrTT= 38585 LenC2= 6709 LenP2D= 21602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.05D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1071.71982831862 -1070.96249552453 0.757332794088 -1071.65724636752 -0.694750842985 -1072.07621450334 -0.418968135817 -1072.07989291966 -0.003678416323 -1072.09630555711 -0.016412637448 -1072.09702444699 -0.000718889887 -1072.09714354930 -0.000119102303 -1072.09719281725 -0.000049267949 -1072.09720913382 -0.000016316574 -1072.09721188079 -0.000002746969 -1072.09736461998 -0.000152739191 -1072.09736451945 0.000000100532 -1072.09736480881 -0.000000289365 -1072.09736493330 -0.000000124486 -1072.09736494662 -0.000000013325 -1072.09736494696 -0.000000000333 -1072.09736494702 -0.000000000066 -1072.09736494703 -0.000000000008 -1072.09736495 19 1.067694222859e+03 -4.582489399472e+03 1.410426479798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208762. 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= 17766 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= 8.26D-15 1.08D-09 XBig12= 3.41D+02 9.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 8.06D+01 2.28D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 3.80D-01 6.86D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 2.01D-04 1.19D-03. 55 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 3.13D-08 2.11D-05. 8 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 3.95D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 9.68D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.138 -6.843 153.296 19.733 -9.029 86.959 326.704 -11.641 310.966 48.930 -30.694 135.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1307.700S 2018-04-22T22:10:18.000+02:00 -100.71607 -18.73322 -14.04405 -14.02844 -10.03420 -9.96982 -9.96899 -9.93353 -9.92091 -9.91092 -9.91050 -9.90520 -9.90025 -9.89662 -9.88703 -9.19503 -7.02032 -7.00746 -7.00684 -0.96397 -0.87497 -0.84607 -0.80102 -0.76239 -0.72205 -0.68888 -0.67169 -0.65456 -0.59928 -0.57119 -0.55663 -0.54203 -0.52070 -0.51098 -0.49143 -0.44765 -0.43197 -0.41311 -0.40682 -0.40136 -0.39561 -0.38493 -0.38160 -0.37837 -0.35813 -0.35136 -0.34004 -0.33428 -0.32413 -0.31708 -0.30708 -0.29475 -0.28976 -0.28805 -0.28532 -0.27661 -0.22669 -0.21916 -0.21570 -0.19465 -0.04419 -0.04316 -0.03033 0.01255 0.03058 0.08192 0.08945 0.09793 0.10084 0.10708 0.12026 0.12682 0.13256 0.13505 0.14152 0.14602 0.14932 0.16385 0.16908 0.17513 0.18318 0.19247 0.19543 0.20592 0.21075 0.21256 0.22376 0.23029 0.24918 0.25427 0.26393 0.27442 0.27829 0.28318 0.29415 0.29645 0.30389 0.31660 0.32687 0.33342 0.33601 0.34757 0.35293 0.35693 0.36566 0.37077 0.37570 0.38672 0.39080 0.39568 0.40427 0.41558 0.41887 0.42525 0.43300 0.45290 0.46208 0.46942 0.48639 0.50189 0.50518 0.53177 0.54331 0.57656 0.59088 0.60488 0.60612 0.62709 0.64053 0.64768 0.68060 0.68806 0.71209 0.72407 0.75553 0.79295 0.79913 0.82218 0.85664 0.86013 0.87705 0.89601 0.90933 0.92537 0.95013 0.96610 0.98527 1.00092 1.00675 1.01404 1.03822 1.05473 1.07730 1.08275 1.11080 1.12089 1.13061 1.14125 1.18456 1.20535 1.20866 1.22915 1.26555 1.33240 1.37737 1.42590 1.43676 1.49954 1.70864 5.86526 5.90150 5.92001 8.82939 22.26579 22.39336 22.48854 22.53349 22.57136 22.58358 22.63785 22.64012 22.65590 22.66488 22.76724 31.46612 31.51347 41.55265 217.73295 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 Cl O N N 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 -0.088379 -0.296245 -0.414287 -0.484163 -0.327420 -0.384966 -0.352666 -0.684608 0.290690 0.583928 -0.348459 -0.320326 -0.224490 -0.221200 -0.247493 0.216198 0.194511 0.208984 0.261445 0.193085 0.189249 0.290206 0.215100 0.216570 0.210574 0.292998 0.314723 0.252876 0.229977 0.233589 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 Cl O N N C C C C C C C C C C C -0.088379 -0.296245 -0.124081 -0.191165 0.083289 0.085464 0.029667 -0.042365 0.290690 0.583928 -0.348459 -0.005603 0.028386 0.008777 -0.013904 0.00000 -6.17149219e-01 8.17930239e-01 -1.30178032e-01 2.11137671e+02 -6.84271218e+00 1.53296176e+02 1.97328785e+01 -9.02854970e+00 8.69587341e+01 -5.7419 -0.0017 -0.0011 0.0007 0.5238 7.8141 15.8855 35.9278 50.7257 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 14.4005 35.6760 50.6705 76.2885 87.6664 113.8545 127.7555 156.0167 198.1277 231.2542 242.0737 263.4347 268.4481 302.2017 357.4498 388.6568 404.1241 421.5613 437.7923 510.7245 538.5763 595.7149 633.5579 666.6671 700.3200 705.7635 716.0835 745.7860 756.8655 821.3394 829.8606 859.8617 869.6698 923.7159 944.2049 975.7366 993.3779 996.7361 1006.3121 1037.6857 1054.9612 1112.8309 1123.1452 1128.0208 1137.5683 1169.9274 1215.2341 1230.2654 1244.9938 1264.4284 1290.5128 1310.5942 1311.9922 1351.0296 1363.1687 1371.7886 1391.1944 1427.4442 1454.7660 1458.3223 1459.8570 1474.2290 1477.5812 1486.4194 1494.1799 1516.7228 1576.0778 1614.1698 1649.2863 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