Gaussian 09 GINC-KIMIK2035 CBGUSER 000299700 EM64L-G09RevD.01 19-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 138.1024 0 1 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28O1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s1s2;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11711.inp" -scrdir="/scratch/" chk=000299700.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 000299700 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 10 9 10 25 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 23 24 11 26 27 28 1.2196 1.4816 1.3981 1.0116 1.5414 1.5421 1.546 1.1179 1.5353 1.1066 1.1044 1.5347 1.1066 1.1063 1.535 1.1058 1.107 1.5349 1.1072 1.106 1.1057 1.1068 1.1114 1.1191 1.5051 1.1029 1.097 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 2 2 2 3 3 23 1 1 2 10 10 10 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 25 25 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 3 23 24 23 24 24 2 11 11 26 27 28 27 28 28 120.963 116.5586 121.7344 110.3379 111.3852 108.6731 109.4097 108.3336 108.6298 111.0035 109.9224 110.2966 109.618 109.6204 106.2665 111.022 109.9718 110.0917 109.6834 109.7294 106.2281 111.2761 109.8604 109.8072 109.945 109.7171 106.1029 111.3748 109.7632 109.7838 109.7909 109.9644 106.0226 111.1064 109.986 109.7726 109.9805 109.7528 106.1199 111.8887 108.7356 108.5133 110.9805 109.9269 106.6233 121.1849 123.8171 114.9761 109.5917 112.4809 112.3401 106.9413 106.9765 108.2237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 25 25 25 9 9 25 25 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 3 23 24 3 23 24 1 11 1 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 2 23 24 2 23 24 2 23 24 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 26 27 28 26 27 28 109.3727 -127.6895 -12.0857 -60.9127 62.0251 177.6289 5.1508 -176.491 174.9286 -6.7132 56.5714 -64.8741 178.2729 178.2917 56.8462 -60.0069 -62.0728 176.4816 59.6286 -56.4511 -178.0244 65.2613 -179.3334 59.0934 -57.6209 62.4003 -59.173 -175.8872 72.458 -49.197 -166.9022 -165.2846 73.0604 -44.6448 -47.2031 -168.8581 73.4366 -56.2623 -178.2594 65.4104 65.3615 -56.6356 -172.9658 -178.3583 59.6446 -56.6855 56.049 -65.7527 178.0841 177.791 55.9892 -60.1739 -65.8749 172.3234 56.1602 55.3269 177.341 -66.2553 177.2749 -60.711 55.6927 -66.3983 55.6158 172.0195 -55.2521 -177.2694 66.3417 66.5336 -55.4838 -171.8727 -177.1826 60.8 -55.5889 1.7027 120.5203 -117.07 -176.6068 -57.7892 64.6205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4761 LenP2D= 16407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.69D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00099 0.00312 0.00457 0.00487 0.00575 0.00778 0.01811 0.01853 0.01940 0.03566 0.03652 0.03763 0.03858 0.04188 0.04484 0.04658 0.04791 0.04815 0.04832 0.05255 0.05495 0.05577 0.05951 0.06444 0.06934 0.07453 0.08046 0.08083 0.08101 0.08142 0.08202 0.08293 0.08572 0.09493 0.11933 0.12037 0.12865 0.14288 0.15107 0.15837 0.16045 0.16207 0.16474 0.17616 0.20852 0.21812 0.23034 0.24804 0.26580 0.26987 0.27668 0.27741 0.28757 0.28850 0.29405 0.29949 0.31538 0.32012 0.32341 0.32788 0.32906 0.32929 0.32965 0.32971 0.32992 0.33029 0.33062 0.33107 0.33239 0.33384 0.33617 0.33920 0.34364 0.35391 0.45700 0.47707 0.78224 RFO step: Lambda=-8.22413849D-09. 1 2 3 0.00087589 0.00000129 0.00000000 0.00000124 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.39905 2.78412 2.62169 1.92780 2.92806 2.92934 2.92834 2.09826 2.92491 2.10197 2.09482 2.92394 2.09386 2.10079 2.92398 2.09300 2.09700 2.92394 2.09677 2.09274 2.09268 2.09802 2.09462 2.08814 2.88761 2.08545 2.08664 2.08582 2.12867 2.07531 2.07817 1.92690 1.96041 1.89302 1.92061 1.88775 1.87274 1.95195 1.90018 1.92133 1.90376 1.91531 1.86930 1.95193 1.91548 1.90339 1.92164 1.90426 1.86496 1.94191 1.92207 1.90377 1.92506 1.90467 1.86453 1.94402 1.90439 1.92037 1.90484 1.92446 1.86386 1.93862 1.92429 1.90488 1.92422 1.90585 1.86430 1.98997 1.89554 1.86177 1.91450 1.90694 1.89237 2.13244 2.13286 2.01787 1.90198 1.98489 1.90330 1.89996 1.87012 1.90021 1.62124 -2.52158 -0.48520 -1.47103 0.66934 2.70572 0.02302 -3.12464 3.11521 -0.03245 0.96205 -1.14290 3.09610 3.11285 1.00789 -1.03630 -1.10345 3.07479 1.03060 -0.95955 -3.09754 1.14816 -3.13332 1.01188 -1.02560 1.10916 -1.02883 -3.06631 1.08430 -1.04566 -3.11785 -3.04457 1.10865 -0.96353 -0.99451 -3.12448 1.08652 -0.97124 -3.11136 1.13087 1.13163 -1.00849 -3.04944 -3.10872 1.03435 -1.00661 0.96715 -1.13691 3.10675 3.10161 0.99755 -1.04197 -1.14006 3.03907 0.99954 0.96181 3.10016 -1.14043 3.10020 -1.04463 0.99797 -1.13977 0.99858 3.04118 -0.96053 -3.09891 1.14114 1.14327 -0.99512 -3.03826 -3.09777 1.04702 -0.99611 1.00619 3.12913 -1.02983 -2.12934 -0.00639 2.11783 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00042 0.00007 0.00023 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 0.00006 0.00007 0.00010 0.00006 0.00007 0.00011 0.00005 0.00005 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00300 -0.00316 -0.00327 -0.00316 -0.00332 -0.00343 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 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-0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00281 -0.00302 -0.00312 -0.00299 -0.00320 -0.00331 2.39906 2.78413 2.62169 1.92781 2.92806 2.92932 2.92833 2.09826 2.92490 2.10197 2.09482 2.92395 2.09386 2.10079 2.92398 2.09300 2.09700 2.92393 2.09676 2.09275 2.09268 2.09802 2.09463 2.08814 2.88765 2.08543 2.08666 2.08581 2.12868 2.07530 2.07816 1.92688 1.96043 1.89303 1.92063 1.88774 1.87273 1.95195 1.90018 1.92133 1.90378 1.91530 1.86930 1.95192 1.91548 1.90340 1.92163 1.90428 1.86496 1.94190 1.92207 1.90377 1.92505 1.90468 1.86454 1.94402 1.90439 1.92037 1.90484 1.92445 1.86386 1.93863 1.92428 1.90488 1.92422 1.90586 1.86430 1.98995 1.89551 1.86178 1.91455 1.90696 1.89232 2.13242 2.13300 2.01775 1.90202 1.98462 1.90346 1.89992 1.87029 1.90018 1.62098 -2.52180 -0.48548 -1.47100 0.66940 2.70572 0.02329 -3.12418 3.11520 -0.03227 0.96211 -1.14286 3.09614 3.11293 1.00796 -1.03622 -1.10336 3.07486 1.03067 -0.95960 -3.09756 1.14814 -3.13338 1.01184 -1.02565 1.10910 -1.02886 -3.06635 1.08439 -1.04557 -3.11775 -3.04448 1.10875 -0.96343 -0.99444 -3.12440 1.08661 -0.97126 -3.11136 1.13086 1.13161 -1.00849 -3.04945 -3.10874 1.03434 -1.00662 0.96716 -1.13690 3.10676 3.10161 0.99754 -1.04198 -1.14006 3.03906 0.99953 0.96179 3.10013 -1.14046 3.10017 -1.04467 0.99793 -1.13980 0.99854 3.04114 -0.96050 -3.09888 1.14116 1.14329 -0.99508 -3.03823 -3.09775 1.04706 -0.99609 1.00338 3.12612 -1.03296 -2.13233 -0.00960 2.11451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.006248 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.572859e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 10 9 10 25 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 23 24 11 26 27 28 1.2695 1.4733 1.3873 1.0201 1.5495 1.5501 1.5496 1.1104 1.5478 1.1123 1.1085 1.5473 1.108 1.1117 1.5473 1.1076 1.1097 1.5473 1.1096 1.1074 1.1074 1.1102 1.1084 1.105 1.5281 1.1036 1.1042 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 10 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 2 2 2 3 3 23 1 1 2 10 10 10 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 25 25 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 3 23 24 23 24 24 2 11 11 26 27 28 27 28 28 121.964 118.9066 119.0701 110.4035 112.3235 108.462 110.0429 108.1604 107.3002 111.8387 108.8723 110.0839 109.0776 109.7391 107.1029 111.8376 109.7486 109.0563 110.1018 109.1062 106.8543 111.2633 110.1265 109.0779 110.2978 109.1296 106.83 111.3839 109.1135 110.0288 109.1391 110.2633 106.7914 111.0749 110.2538 109.1417 110.2499 109.1972 106.8163 114.017 108.6062 106.6717 109.6928 109.2595 108.4246 122.18 122.2039 115.6152 108.9755 113.7261 109.051 108.8599 107.1499 108.874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 25 25 25 9 9 25 25 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 3 23 24 3 23 24 1 11 1 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 2 23 24 2 23 24 2 23 24 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 26 27 28 26 27 92.8904 -144.4756 -27.7999 -84.2836 38.3504 155.0261 1.3189 -179.0285 178.4884 -1.859 55.1215 -65.4835 177.3932 178.3529 57.7479 -59.3754 -63.2227 176.1723 59.049 -54.9784 -177.476 65.7848 -179.5258 57.9767 -58.7625 63.5501 -58.9475 -175.6866 62.1258 -59.9122 -178.6397 -174.4408 63.5212 -55.2063 -56.9813 -179.0193 62.2532 -55.6478 -178.2676 64.7943 64.8376 -57.7822 -174.7203 -178.1166 59.2636 -57.6745 55.4134 -65.1401 178.0035 177.7092 57.1557 -59.7007 -65.3209 174.1256 57.2693 55.1075 177.6259 -65.3417 177.6285 -59.8531 57.1793 -65.3041 57.2143 174.2467 -55.034 -177.5547 65.3823 65.5044 -57.0162 -174.0792 -177.4893 59.9901 -57.0729 57.6505 179.2862 -59.005 -122.002 -0.3663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28O1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s1s2;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282110 0.000000 3.814522 2.508676 0.000000 4.997798 3.136696 1.541447 0.000000 4.664830 3.832837 1.542139 2.531130 0.000000 6.178050 4.522588 2.535710 1.535333 2.960865 0.000000 5.912666 5.030762 2.536057 2.959950 1.534718 2.531563 0.000000 6.733509 5.371712 2.970752 2.534496 2.535419 1.534966 1.534892 0.000000 2.803048 1.481642 1.546039 2.550343 2.520531 3.911962 3.892271 4.393369 0.000000 1.219603 1.398119 3.514246 4.388407 4.693107 5.646399 5.887063 6.443930 2.506297 0.000000 2.407438 2.448859 4.708497 5.291531 6.034845 6.487505 7.107800 7.501553 3.840933 1.505052 0.000000 3.588758 2.657638 1.117947 2.174702 2.170848 2.784798 2.782901 3.345212 2.178146 3.326999 4.395379 0.000000 5.478714 3.521383 2.182448 1.106597 2.814302 2.173171 3.377787 2.821321 2.770965 4.879099 5.823839 3.096101 0.000000 4.895938 2.828102 2.185623 1.104447 3.494648 2.171597 3.963498 3.488580 2.801102 4.060412 4.684310 2.509002 1.768908 0.000000 4.289593 4.036157 2.183724 3.493834 1.106642 3.963500 2.173504 3.491500 2.752078 4.602699 6.026531 2.497529 3.824692 4.340952 0.000000 5.159611 4.179961 2.184972 2.820091 1.106257 3.386119 2.173807 2.828352 2.741702 5.165602 6.535227 3.094369 2.651952 3.828503 1.769946 0.000000 7.052424 5.201952 3.494708 2.175661 3.961455 1.105768 3.489973 2.176422 4.718780 6.398370 7.101205 3.796076 2.487105 2.505432 5.008299 4.207287 0.000000 6.103505 4.647284 2.823893 2.175922 3.391477 1.107028 2.828223 2.174443 4.252010 5.581470 6.301607 2.613858 3.087681 2.486209 4.215738 4.080498 1.768413 0.000000 5.820720 5.172214 2.826451 3.394080 2.174935 2.830507 1.107185 2.175443 4.234800 5.840440 6.975312 2.614158 4.076512 4.221701 2.482663 3.087173 3.837139 2.678038 0.000000 6.651503 5.945877 3.494674 3.959888 2.174330 3.490344 1.106023 2.176796 4.690027 6.758514 8.052272 3.793644 4.196830 5.007146 2.509347 2.484026 4.328631 3.835787 1.767809 0.000000 7.653753 6.355845 3.967764 3.492477 3.492856 2.176872 2.176737 1.105668 5.443923 7.374548 8.372066 4.153729 3.829728 4.325417 4.327395 3.835707 2.519481 2.483965 2.484208 2.520335 0.000000 7.181338 5.700114 3.408240 2.831127 2.832899 2.174990 2.174670 1.106806 4.608043 6.880211 7.984774 4.055800 2.668321 3.830363 3.836437 2.677292 2.484617 3.087421 3.087868 2.484013 1.768353 0.000000 3.609909 2.118579 2.203626 2.733257 2.889141 4.175856 4.278495 4.583414 1.111420 3.260548 4.484230 3.106691 2.491286 3.034734 3.273498 2.668948 4.821780 4.753895 4.851183 4.972182 5.682729 4.532005 0.000000 2.346953 2.121471 2.195904 3.508047 2.645424 4.715448 4.114014 4.943867 1.119103 2.570995 4.062468 2.610179 3.729689 3.864317 2.410712 2.888275 5.621503 4.984515 4.386969 4.744787 5.962967 5.176519 1.788656 0.000000 3.190548 1.011608 2.813606 2.919436 4.277216 4.295175 5.312545 5.369694 2.135162 2.113275 2.617797 2.983953 3.284485 2.293666 4.689737 4.584403 4.791931 4.431468 5.476880 6.298282 6.316565 5.676044 2.506285 3.017375 0.000000 2.553931 3.375202 5.537540 6.272489 6.755430 7.424978 7.838364 8.367290 4.644172 2.143509 1.102859 5.133568 6.832354 5.723781 6.593579 7.296328 8.095493 7.172647 7.625450 8.736023 9.217285 8.891513 5.331860 4.644709 3.688165 0.000000 3.142379 2.754766 5.202524 5.586476 6.564733 6.884334 7.700122 7.961531 4.188594 2.175156 1.097024 5.077475 5.955142 4.891910 6.652994 6.919990 7.380654 6.819558 7.688793 8.649124 8.875255 8.331040 4.587273 4.525476 2.691611 1.767723 0.000000 3.123207 2.800788 4.726697 5.131572 6.142483 6.154213 7.020639 7.291994 4.189172 2.173137 1.096640 4.249996 5.801321 4.405026 6.235558 6.750719 6.705575 5.825501 6.784830 8.029852 8.069475 7.871750 4.913221 4.569017 2.706380 1.767818 1.777224 0.000000 2.4947909 0.4826258 0.4382077 -9.89304 -9.89110 -9.88843 -9.88605 -9.88532 -9.88519 -0.96017 -0.83091 -0.75603 -0.69335 -0.66921 -0.66511 -0.60165 -0.54877 -0.52945 -0.51915 -0.49386 -0.44801 -0.42769 -0.41038 -0.39980 -0.39062 -0.38629 -0.37929 -0.35673 -0.34934 -0.33725 -0.33089 -0.32858 -0.31189 -0.30673 -0.29804 -0.29146 -0.27292 -0.26146 -0.25407 -0.20377 -0.19663 -0.00485 0.05594 0.08942 0.09346 0.10132 0.10713 0.11132 0.11735 0.12766 0.13086 0.14339 0.15036 0.15867 0.16586 0.17570 0.18242 0.18540 0.19374 0.19884 0.20041 0.20225 0.20807 0.21601 0.21877 0.22856 0.23963 0.25313 0.25738 0.25983 0.26995 0.28431 0.30016 0.30917 0.31273 0.32224 0.33052 0.34714 0.36878 0.37113 0.37347 0.38262 0.39621 0.40921 0.42155 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3.391937 1.109685 2.829597 2.179660 4.275358 5.326631 6.180373 2.640859 3.093835 2.497799 4.218054 4.075248 1.780396 0.000000 5.543097 5.266043 2.843841 3.394413 2.179337 2.831379 1.109560 2.179669 4.256667 5.786596 7.066501 2.642713 4.072014 4.223036 2.499820 3.093029 3.841472 2.657444 0.000000 6.580541 6.010066 3.522977 3.985173 2.189571 3.513857 1.107433 2.192575 4.724951 6.770697 8.146692 3.825241 4.211955 5.035073 2.529203 2.500052 4.359118 3.840388 1.779742 0.000000 7.366026 6.395620 4.007531 3.516319 3.517095 2.192449 2.192377 1.107398 5.489041 7.238308 8.321584 4.208522 3.840534 4.354932 4.358415 3.845420 2.536357 2.502556 2.501298 2.536563 0.000000 7.017695 5.659325 3.414869 2.834149 2.837198 2.180217 2.180916 1.110224 4.623991 6.742580 7.872178 4.069694 2.656037 3.839962 3.845826 2.664900 2.503543 3.092414 3.092777 2.503107 1.780535 0.000000 3.801414 2.107438 2.188037 2.819968 2.806889 4.245224 4.235316 4.595543 1.108427 3.325978 4.529720 3.082652 2.579265 3.173100 3.148117 2.565087 4.920829 4.811900 4.805555 4.904500 5.698481 4.515397 0.000000 2.453260 2.079832 2.179886 3.520697 2.730378 4.740178 4.185244 5.016619 1.104994 2.583784 4.076816 2.493816 3.791663 3.831211 2.487309 3.040337 5.652870 4.951121 4.402846 4.845803 6.031123 5.263983 1.795505 0.000000 3.227094 1.020147 3.048648 3.107714 4.435114 4.582554 5.570822 5.601352 2.159706 2.083440 2.589930 3.389410 3.259265 2.553469 4.858102 4.584606 5.026928 4.846693 5.828670 6.511520 6.597509 5.763985 2.410888 2.974216 0.000000 2.759476 3.197089 5.530916 6.078332 6.843655 7.356172 8.002506 8.385005 4.505449 2.156269 1.103573 5.289364 6.513600 5.435737 6.810538 7.257827 7.920553 7.218251 7.905161 8.926694 9.293050 8.783095 5.099032 4.525281 3.374206 0.000000 3.371082 2.583321 4.886463 4.991431 6.359263 6.262503 7.402027 7.467181 4.056402 2.216309 1.104202 4.794372 5.358400 4.160330 6.618154 6.695061 6.635949 6.218831 7.411691 8.404078 8.358980 7.796918 4.528994 4.512561 2.254518 1.795815 0.000000 2.768919 3.194054 5.044309 5.402378 6.477358 6.431914 7.361326 7.606555 4.495023 2.157389 1.103769 4.558368 6.068650 4.632489 6.575350 7.076429 6.946959 6.090492 7.105463 8.376186 8.384904 8.163846 5.297714 4.702293 3.353231 1.776102 1.796131 0.000000 2.3743298 0.4932126 0.4532905 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4766 LenP2D= 16414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.85D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.182945828380 -482.169690613533 0.013255214848 -482.400061363657 -0.230370750125 -482.305965330489 0.094096033169 -482.482371657314 -0.176406326826 -482.503954833708 -0.021583176394 -482.504238113464 -0.000283279756 -482.504298147725 -0.000060034261 -482.504312043422 -0.000013895697 -482.504467451494 -0.000155408072 -482.504467687685 -0.000000236190 -482.504467662295 0.000000025389 -482.504467759504 -0.000000097209 -482.504467776739 -0.000000017235 -482.504467776976 -0.000000000238 -482.504467777000 -0.000000000023 -482.504467777009 -0.000000000010 -482.504467777 17 4.803142154637e+02 -2.394035982679e+03 7.957410609105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.42621618e-01 1.32218436e+00 3.66140451e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007830610 -0.066325361 -0.020123193 0.004174891 -0.013440272 -0.000639369 -0.003586720 -0.005194843 0.004927251 -0.001176039 0.001918639 -0.003096995 -0.000617783 -0.002869972 -0.004173811 0.002747842 0.008150535 0.001220887 0.005586525 -0.006329657 -0.000739819 0.006178700 0.001506591 -0.002945501 -0.006591441 -0.003433021 -0.002098521 0.014808607 0.054156202 0.023188682 -0.015357941 0.004666886 -0.006375318 0.000161081 -0.001285982 0.004826909 0.000901049 -0.002071028 0.002179777 -0.002332145 0.003062248 -0.000568255 -0.001456731 -0.000351361 -0.000333355 0.000581596 0.001057635 0.002926663 0.000783436 0.001494791 0.000412497 -0.000966666 -0.000962618 -0.001573239 -0.001366002 0.001116559 -0.001063532 0.001205096 -0.000938335 -0.000041946 0.001202259 0.000519613 -0.000842078 -0.000675838 -0.000439679 0.002225817 0.002609843 0.000923229 -0.001578819 -0.001972791 0.010791726 -0.000353303 -0.003433924 0.008382899 0.001309567 0.002006230 -0.001612329 0.000363502 0.000671650 0.002797021 0.005331077 0.003745827 0.004709882 -0.002365575 0.066325361 0.010799499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.511801770493 -482.511814258552 -0.000012488059 -482.511814135587 0.000000122966 -482.511814283890 -0.000000148304 -482.511814289573 -0.000000005683 -482.511814289898 -0.000000000325 -482.511814289921 -0.000000000022 -482.511814289926 -0.000000000005 -482.511814290 8 4.799733609010e+02 -2.391308172684e+03 7.946099754759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.720795 -14.021915 -9.994245 -9.925452 -9.899310 -9.896180 -9.889873 -9.888511 -9.887263 -9.886787 -9.886641 -0.934578 -0.836276 -0.750443 -0.692682 -0.664486 -0.662079 -0.605512 -0.546289 -0.533579 -0.519245 -0.489593 -0.450406 -0.423717 -0.411678 -0.395554 -0.388749 -0.383926 -0.379215 -0.356766 -0.348191 -0.333705 -0.331036 -0.327546 -0.313008 -0.300796 -0.294697 -0.288193 -0.270313 -0.260289 -0.253508 -0.208501 -0.192912 -0.012850 0.048507 0.090576 0.093141 0.103182 0.110613 0.114312 0.119097 0.119262 0.132110 0.144992 0.149198 0.153778 0.163185 0.173897 0.175231 0.183456 0.187516 0.196520 0.197707 0.198144 0.205831 0.212132 0.219708 0.225425 0.240512 0.245091 0.255794 0.259288 0.269270 0.286839 0.298478 0.311992 0.313931 0.320439 0.338787 0.343436 0.358425 0.370843 0.372040 0.378925 0.388401 0.404797 0.415652 0.441416 0.461066 0.476375 0.481946 0.499157 0.505629 0.519127 0.539884 0.552686 0.576118 0.625321 0.664943 0.693521 0.723336 0.754014 0.764443 0.790198 0.823784 0.824758 0.851249 0.895145 0.932660 0.941989 0.960407 0.968107 0.996624 1.012787 1.035487 1.051038 1.063136 1.093697 1.110928 1.121192 1.141169 1.155720 1.174038 1.180927 1.200161 1.207612 1.233386 1.272587 1.344043 1.414476 1.439042 1.514558 1.693898 22.401897 22.463142 22.574756 22.605314 22.610109 22.641901 22.672192 22.687228 22.692940 31.480064 41.560049 29.117918 22.046036 15.959311 15.958166 15.955431 15.958499 15.957932 15.958403 15.957963 15.958951 15.957934 2.445147 2.102057 1.325700 1.442984 1.408512 1.448289 1.516339 1.385424 1.497919 1.485250 1.092874 1.341829 0.940125 1.438096 1.087840 1.004294 1.025101 1.044125 1.138868 1.218699 1.451026 1.876781 1.180277 1.384698 1.473082 1.122645 1.163979 1.095496 1.423492 1.335038 1.968746 2.335405 2.108074 1.219120 1.121163 1.238868 0.936705 1.041433 1.176853 1.223061 1.092117 0.875164 1.157241 1.172526 1.241542 1.181359 1.282971 1.084695 1.393746 1.292876 1.402680 1.350156 1.303702 1.184281 1.213357 1.474952 1.204151 1.421900 1.443386 1.446854 1.384526 1.105097 1.550965 1.316629 1.426502 1.800677 1.480042 1.756340 1.745102 1.834235 1.383243 1.685574 1.524233 1.985718 1.684733 2.511232 2.659217 2.375988 2.274763 2.404995 2.680424 2.449623 2.799951 2.285275 1.965906 2.037304 2.149567 1.984483 2.136247 1.786590 2.074062 1.992781 2.608400 2.662050 2.936710 3.047356 2.802627 2.995558 2.976505 3.110230 3.009826 2.874017 3.158815 2.892603 2.787411 2.563945 2.609754 2.643679 2.763028 2.623210 2.650082 2.692112 2.682995 2.678297 2.725593 2.792486 2.789159 2.860130 3.088249 2.893131 3.292467 4.987856 57.407028 57.419911 57.412714 57.411061 57.387206 57.401768 57.361204 57.386627 57.385828 80.073882 105.846470 4.799733609010D+02 PT2852.900S 2018-04-19T16:29:36.000+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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.237626 -0.355171 0.035548 -0.439757 -0.456425 -0.406286 -0.406391 -0.390357 -0.452174 0.225044 -0.802709 0.220315 0.196443 0.180279 0.212679 0.194960 0.199197 0.197681 0.199458 0.199792 0.202470 0.192885 0.213766 0.253345 0.292388 0.259168 0.237481 0.233998 0.00000 -9.89618 -9.88987 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85922 0.97193 0.85868 1.24392 1.05651 1.07873 0.43977 0.28728 0.34413 1.15920 0.83115 0.82825 0.69032 1.01358 1.02446 1.06496 0.21782 0.25181 0.27156 1.17434 0.81413 0.72581 0.53807 0.85756 0.85709 0.89799 -0.01370 -0.00681 0.13019 1.17431 0.81422 0.72235 0.63109 0.88324 0.88075 0.88936 0.13523 0.13347 0.17517 1.17430 0.81422 0.72149 0.63749 0.86634 0.89124 0.89761 0.08239 0.17140 0.17774 1.17431 0.81425 0.72304 0.62688 0.85985 0.89196 0.89969 0.07452 0.15100 0.18346 1.17430 0.81425 0.72269 0.62758 0.87946 0.87690 0.89586 0.12037 0.10690 0.18276 1.17431 0.81428 0.72377 0.62112 0.88509 0.85687 0.90874 0.14424 0.06522 0.19131 1.17432 0.81419 0.72975 0.66729 0.81785 0.88687 0.92883 0.06009 0.16726 0.21603 1.17459 0.81425 0.79514 0.22497 0.84082 0.84065 0.78594 0.10817 0.07766 0.10116 1.17420 0.81433 0.72716 0.70817 0.90308 0.89737 0.93396 0.19820 0.18597 0.23109 0.51421 0.25143 0.51273 0.30605 0.51575 0.28762 0.51452 0.27736 0.51276 0.30334 0.51510 0.28842 0.51316 0.29160 0.51327 0.28873 0.51508 0.28743 0.51526 0.28385 0.51337 0.29965 0.51407 0.27097 0.50802 0.23684 0.49836 0.20558 0.50417 0.24199 0.51113 0.28145 0.50435 0.24418 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.272677 -0.353107 0.025325 -0.439184 -0.434229 -0.398962 -0.401066 -0.384966 -0.462492 0.236650 -0.773534 0.234369 0.181220 0.196628 0.208121 0.183899 0.196488 0.195240 0.198006 0.197499 0.200892 0.186985 0.214961 0.255135 0.296061 0.253849 0.207418 0.251471 0.00000 4.51309278e-01 1.10589249e+00 9.81911710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1471 2.8109 2.4958 3.9301 -69.3030 -69.6172 -68.7890 -9.4298 -5.7297 -1.8423 -0.0666 -0.3808 0.4474 -9.4298 -5.7297 -1.8423 -22.2456 -5.3811 0.3231 -0.6372 23.8241 11.9451 0.9950 3.3868 3.3766 5.9809 -2611.8007 -507.9273 -245.2393 -64.9959 -35.5694 -0.9926 -6.3493 -5.0904 -11.6096 -548.0943 -504.2767 -128.3851 -25.8741 -11.4102 -13.1686 0 -482.5118143 3.845E-9 8.652E-6 -0.0494954,-0.2831386,0.332634,-7.0108065,-4.2598873,-1.3696719 C01 [X(C9H17N1O1)] 0.4513093 1.1058925 0.9819117 @ 0.000009848 -0.000023815 0.000005665 -0.000005379 -0.000009046 0.000001942 0.000001800 0.000000587 -0.000001277 0.000000293 0.000001072 0.000000827 0.000000612 0.000007306 -0.000000138 -0.000005873 0.000006382 -0.000004810 0.000003528 0.000011554 -0.000006481 -0.000002197 0.000009602 -0.000003119 0.000008518 -0.000000191 -0.000005557 0.000002048 -0.000004427 0.000005746 -0.000017329 -0.000009164 -0.000034070 0.000000043 -0.000001515 0.000001016 -0.000000750 0.000003313 -0.000001656 -0.000004305 -0.000000966 -0.000000497 0.000007849 0.000003710 -0.000002147 0.000006486 0.000004987 -0.000002425 -0.000006870 0.000007859 -0.000003294 -0.000007063 0.000006201 -0.000002612 0.000000812 0.000007749 -0.000003933 0.000005675 0.000011441 -0.000005239 -0.000003975 0.000013379 -0.000006950 0.000000070 0.000011345 -0.000005770 0.000002724 -0.000004215 0.000002934 0.000007396 -0.000007811 0.000005060 -0.000002108 -0.000001102 0.000005993 -0.000006540 -0.000014474 0.000021836 0.000005298 -0.000020464 0.000020537 -0.000000614 -0.000009298 0.000018418 138.1024 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28O1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s1s2;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000299700 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28O1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s1s2;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11439.inp" -scrdir="/scratch/" chk=000299700-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 000299700 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000321 0.000071 0.022542 0.007995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.567104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.2130218807 144 332 144 43 43 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 28 28 28 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 0 138.1024 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28O1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s1s2;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326458 0.000000 3.606311 2.535805 0.000000 4.700399 3.091494 1.549463 0.000000 4.633350 3.875303 1.550141 2.545291 0.000000 5.806289 4.527950 2.565303 1.547796 2.982193 0.000000 5.753142 5.096757 2.565424 2.980733 1.547282 2.551477 0.000000 6.492453 5.393111 3.003049 2.554776 2.556169 1.547306 1.547282 0.000000 2.848933 1.473295 1.549610 2.574129 2.539832 3.949832 3.927096 4.433656 0.000000 1.269521 1.387337 3.407865 4.155511 4.703129 5.420299 5.852459 6.314020 2.501877 0.000000 2.452410 2.468331 4.699070 5.111600 6.108893 6.338666 7.169936 7.442285 3.860284 1.528057 0.000000 3.161775 2.743671 1.110351 2.173329 2.169963 2.818650 2.817035 3.384544 2.158127 3.179184 4.432168 0.000000 5.324641 3.419663 2.180147 1.112315 2.819663 2.181363 3.387590 2.829938 2.791345 4.683532 5.615310 3.088799 0.000000 4.488453 2.765916 2.193020 1.108533 3.510070 2.187117 3.987467 3.513166 2.821745 3.731419 4.405707 2.504331 1.786431 0.000000 4.360690 4.116343 2.188923 3.506776 1.108024 3.987377 2.190949 3.516500 2.761672 4.707787 6.203425 2.494242 3.829459 4.353435 0.000000 5.262074 4.166696 2.182679 2.824888 1.111692 3.395385 2.180823 2.835954 2.758786 5.192603 6.567940 3.087401 2.643587 3.836900 1.782655 0.000000 6.660127 5.174818 3.523721 2.191377 3.988128 1.107569 3.514300 2.193141 4.758445 6.125891 6.869548 3.827428 2.505246 2.523129 5.036394 4.222950 0.000000 5.597085 4.690078 2.840485 2.179416 3.391937 1.109686 2.829598 2.179661 4.275358 5.326631 6.180373 2.640859 3.093835 2.497799 4.218055 4.075249 1.780396 0.000000 5.543098 5.266043 2.843842 3.394413 2.179337 2.831379 1.109560 2.179669 4.256667 5.786597 7.066501 2.642714 4.072014 4.223036 2.499821 3.093029 3.841472 2.657445 0.000000 6.580542 6.010066 3.522976 3.985173 2.189571 3.513856 1.107432 2.192575 4.724951 6.770697 8.146692 3.825242 4.211954 5.035072 2.529204 2.500052 4.359118 3.840389 1.779742 0.000000 7.366026 6.395619 4.007530 3.516319 3.517095 2.192448 2.192378 1.107398 5.489041 7.238307 8.321584 4.208522 3.840533 4.354931 4.358415 3.845420 2.536356 2.502556 2.501298 2.536563 0.000000 7.017695 5.659325 3.414869 2.834149 2.837197 2.180216 2.180916 1.110225 4.623991 6.742580 7.872178 4.069694 2.656037 3.839961 3.845826 2.664900 2.503543 3.092415 3.092777 2.503107 1.780535 0.000000 3.801415 2.107438 2.188037 2.819967 2.806889 4.245224 4.235316 4.595543 1.108428 3.325978 4.529720 3.082653 2.579265 3.173099 3.148117 2.565087 4.920829 4.811901 4.805556 4.904500 5.698480 4.515397 0.000000 2.453261 2.079832 2.179886 3.520697 2.730378 4.740178 4.185244 5.016619 1.104993 2.583785 4.076815 2.493816 3.791663 3.831211 2.487309 3.040337 5.652870 4.951122 4.402847 4.845803 6.031123 5.263983 1.795505 0.000000 3.227095 1.020147 3.048648 3.107713 4.435113 4.582554 5.570821 5.601352 2.159705 2.083440 2.589931 3.389409 3.259265 2.553469 4.858101 4.584606 5.026927 4.846693 5.828671 6.511520 6.597509 5.763984 2.410888 2.974215 0.000000 2.759476 3.197089 5.530916 6.078332 6.843655 7.356172 8.002506 8.385005 4.505449 2.156268 1.103572 5.289363 6.513601 5.435737 6.810537 7.257827 7.920553 7.218251 7.905162 8.926694 9.293049 8.783095 5.099033 4.525281 3.374206 0.000000 3.371082 2.583322 4.886464 4.991431 6.359263 6.262503 7.402027 7.467182 4.056402 2.216309 1.104202 4.794372 5.358401 4.160330 6.618154 6.695061 6.635949 6.218831 7.411692 8.404079 8.358980 7.796918 4.528995 4.512561 2.254519 1.795815 0.000000 2.768919 3.194054 5.044309 5.402378 6.477358 6.431914 7.361325 7.606555 4.495023 2.157388 1.103769 4.558367 6.068650 4.632489 6.575349 7.076428 6.946958 6.090491 7.105463 8.376186 8.384904 8.163846 5.297714 4.702293 3.353231 1.776102 1.796131 0.000000 C9H17NO 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 0 138.1024 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28O1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s1s2;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3743300 0.4932125 0.4532905 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= 5050 NPrTT= 25035 LenC2= 4766 LenP2D= 16414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.85D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.191559677256 -482.122432554062 0.069127123194 -482.380705285189 -0.258272731126 -482.288280484943 0.092424800246 -482.480711955909 -0.192431470966 -482.510994131367 -0.030282175459 -482.511402057809 -0.000407926442 -482.511562141486 -0.000160083677 -482.511579854085 -0.000017712599 -482.511803685633 -0.000223831549 -482.511803930177 -0.000000244543 -482.511803865161 0.000000065016 -482.511804042767 -0.000000177606 -482.511804061325 -0.000000018558 -482.511804061623 -0.000000000298 -482.511804061689 -0.000000000066 -482.511804061693 -0.000000000004 -482.511804062 17 4.799734390045e+02 -2.391308178888e+03 7.946099139413e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034418. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.99D-15 1.15D-09 XBig12= 9.98D+01 4.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 2.62D+01 1.28D+00. 84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 4.31D-02 2.88D-02. 84 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 2.93D-05 6.00D-04. 37 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 3.04D-09 6.13D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 1.81D-13 4.12D-08. 1 vectors produced by pass 6 Test12= 4.99D-15 1.15D-09 XBig12= 1.06D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 377 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.011 -2.600 99.261 4.857 3.385 88.899 164.567 1.997 168.192 17.003 20.627 163.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.599S 2018-04-19T16:34:00.000+02:00 -18.72079 -14.02191 -9.99424 -9.92545 -9.89931 -9.89618 -9.88988 -9.88852 -9.88727 -9.88679 -9.88664 -0.93458 -0.83627 -0.75044 -0.69268 -0.66449 -0.66208 -0.60551 -0.54629 -0.53358 -0.51924 -0.48960 -0.45040 -0.42371 -0.41168 -0.39555 -0.38875 -0.38393 -0.37922 -0.35676 -0.34819 -0.33371 -0.33104 -0.32755 -0.31301 -0.30080 -0.29470 -0.28819 -0.27031 -0.26029 -0.25351 -0.20850 -0.19291 -0.01285 0.04851 0.09058 0.09314 0.10318 0.11062 0.11431 0.11910 0.11927 0.13211 0.14499 0.14920 0.15378 0.16318 0.17390 0.17523 0.18346 0.18751 0.19652 0.19770 0.19815 0.20583 0.21213 0.21971 0.22542 0.24051 0.24509 0.25580 0.25929 0.26927 0.28683 0.29848 0.31199 0.31393 0.32043 0.33878 0.34343 0.35841 0.37084 0.37202 0.37894 0.38840 0.40481 0.41565 0.44142 0.46108 0.47637 0.48194 0.49915 0.50562 0.51914 0.53990 0.55270 0.57614 0.62534 0.66494 0.69352 0.72331 0.75402 0.76445 0.79020 0.82377 0.82478 0.85127 0.89514 0.93266 0.94199 0.96040 0.96811 0.99662 1.01277 1.03549 1.05104 1.06314 1.09370 1.11093 1.12118 1.14117 1.15572 1.17404 1.18093 1.20017 1.20760 1.23338 1.27258 1.34405 1.41448 1.43904 1.51456 1.69389 22.40190 22.46314 22.57476 22.60531 22.61011 22.64190 22.67219 22.68723 22.69294 31.48007 41.56005 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.272683 -0.353033 0.025035 -0.439068 -0.434150 -0.398954 -0.400842 -0.385128 -0.462322 0.236561 -0.773533 0.234398 0.181221 0.196644 0.208102 0.183868 0.196480 0.195225 0.197969 0.197484 0.200904 0.187002 0.214931 0.255090 0.296049 0.253857 0.207419 0.251475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.272683 -0.056984 0.259432 -0.061203 -0.042180 -0.007250 -0.005390 0.002778 0.007699 0.236561 -0.060782 0.00000 4.49377557e-01 1.19343620e+00 8.74430435e-01 1.24011415e+02 -2.60024813e+00 9.92606942e+01 4.85686106e+00 3.38545854e+00 8.88991515e+01 -15.8079 -0.0005 0.0006 0.0009 8.8437 9.7682 27.6484 48.4711 69.1318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4915 48.3455 69.1275 86.2488 128.6407 217.4793 223.9148 275.2204 296.8124 319.8872 407.5363 429.5048 436.2166 475.7599 519.5254 555.2525 600.8322 623.6251 770.5702 785.0586 813.6138 840.9775 875.4502 893.8263 912.9217 954.0153 968.6945 983.6704 1040.4167 1047.2299 1059.7533 1064.8833 1087.6683 1107.0072 1118.6397 1148.9431 1187.4248 1219.4753 1253.1085 1254.4316 1259.6552 1273.0609 1295.1350 1313.7524 1334.6993 1338.0704 1339.9065 1341.2209 1357.9132 1368.4863 1385.7695 1441.1964 1449.6996 1459.2216 1462.4779 1463.0725 1467.4909 1468.2575 1475.1367 1490.2121 1620.4415 2941.6767 2950.4404 2963.6805 2967.0171 2967.9696 2971.3331 2987.8711 2994.1426 3011.8119 3021.5173 3026.5130 3028.8136 3040.7069 3062.5975 3095.8108 3098.3179 3564.2462 4.7427 3.1788 2.2231 1.2859 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