Gaussian 09 GINC-KIMIK2065 CBGUSER 000227267 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:9,13,12,8,11,10,6,4,7,5,3,2,1/CRV:2.3,3.3,5.3,6.3/rA:29OOCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s4;s3;s5;s7s10;s6;s8s12;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4336.inp" -scrdir="/scratch/" chk=000227267.chk nprocshared=4 mem=3800MB #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 000227267 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 5 28 7 29 4 5 6 9 7 8 14 10 15 12 16 17 11 18 13 19 20 21 22 23 11 24 25 13 26 27 1.4266 0.9719 1.427 0.972 1.557 1.5611 1.5566 1.5535 1.5449 1.5446 1.1027 1.5046 1.0977 1.5014 1.0975 1.097 1.5027 1.0964 1.4996 1.0965 1.0966 1.0943 1.096 1.0944 1.3405 1.0866 1.0867 1.3395 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 7 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 10 3 3 3 12 12 16 2 2 2 4 4 11 4 4 4 13 13 19 3 3 3 21 21 22 5 5 11 7 7 10 6 6 13 8 8 12 1 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 12 12 12 13 13 13 28 29 5 6 9 6 9 9 7 8 14 8 14 14 3 10 15 10 15 15 12 16 17 16 17 17 4 11 18 11 18 18 13 19 20 19 20 20 21 22 23 22 23 23 11 24 24 10 25 25 13 26 26 12 27 27 107.7419 107.706 108.0508 108.9965 111.5594 109.1678 110.5513 108.4777 112.1609 112.6545 107.4224 111.0428 107.3482 105.7924 109.9839 109.6709 106.6973 113.5987 110.1994 106.4125 114.1235 110.3533 109.9585 107.1039 108.5672 106.4107 109.4949 107.7003 107.3482 113.0894 111.0496 107.9425 113.3519 110.7829 109.1147 108.3644 108.3157 106.6677 112.1415 111.2255 112.181 107.0555 107.2883 106.6251 123.1408 117.8979 118.9509 123.3751 117.7701 118.8524 123.3701 117.473 119.1552 123.4061 117.4524 119.1415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 28 28 28 29 29 29 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 1 1 3 3 15 15 3 3 16 16 17 17 2 2 4 4 18 18 4 4 19 19 20 20 5 5 24 24 6 6 26 26 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 5 5 5 7 7 7 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 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 13 3 10 15 4 11 18 7 8 14 7 8 14 7 8 14 1 10 15 1 10 15 1 10 15 12 16 17 12 16 17 12 16 17 21 22 23 21 22 23 21 22 23 2 11 18 2 11 18 2 11 18 13 19 20 13 19 20 13 19 20 11 24 11 24 11 24 13 26 13 26 13 26 10 25 10 25 10 25 12 27 12 27 12 27 7 25 7 25 8 27 8 27 -65.4433 168.9389 54.0727 -68.364 168.2914 52.2845 58.8915 -174.9434 -58.8354 177.4083 -56.4265 59.6814 -62.8279 63.3373 179.4452 -169.4073 -46.0583 73.2344 72.1851 -164.4658 -45.1732 -47.0676 76.2814 -164.4259 43.343 -77.3096 165.6058 161.1575 40.5048 -76.5798 -78.3113 161.036 43.9514 63.9171 -176.2331 -56.9053 -56.3442 63.5057 -177.1665 -176.0133 -56.1635 63.1643 -162.368 -42.2661 79.2612 70.5967 -169.3015 -47.7741 -44.597 75.5049 -162.9678 41.0888 -80.9781 161.8788 167.8531 45.7862 -71.3569 -75.9903 161.9428 44.7997 141.5883 -39.603 18.0683 -163.123 -103.3636 75.4451 -16.1436 164.3421 106.3037 -73.2106 -139.1654 41.3203 133.153 -47.4172 12.0305 -168.5397 -111.2309 68.1989 -11.9774 168.0893 111.4273 -68.506 -133.2176 46.8491 0.1992 -179.2248 -178.5976 1.9784 -0.7044 179.2278 178.8021 -1.2657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5890 LenP2D= 20766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.18D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00265 0.00498 0.00560 0.01015 0.01264 0.01327 0.01338 0.01359 0.01375 0.01789 0.01830 0.02571 0.02910 0.03628 0.03976 0.04503 0.04725 0.04767 0.04945 0.05158 0.05371 0.05419 0.05562 0.05636 0.05800 0.06036 0.06746 0.07974 0.08191 0.09602 0.09719 0.09999 0.10461 0.12401 0.13817 0.14534 0.15672 0.15850 0.15995 0.15997 0.16002 0.16016 0.16044 0.16085 0.16332 0.17258 0.17914 0.18949 0.21383 0.21917 0.24152 0.25795 0.26669 0.27336 0.27501 0.27537 0.30928 0.31460 0.31879 0.32135 0.33417 0.33943 0.33988 0.34034 0.34046 0.34082 0.34150 0.34224 0.34341 0.34483 0.35198 0.35226 0.35253 0.35534 0.39833 0.41063 0.52971 0.53219 0.54458 0.54974 RFO step: Lambda=-1.46218562D-07. 1 2 3 0.00130304 0.00000120 0.00000000 0.00000105 0.00000063 0.00000063 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 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.79490 1.87228 2.80858 1.87296 2.96501 2.95565 2.94915 2.92963 2.93090 2.93106 2.09988 2.85499 2.11127 2.86561 2.10407 2.09867 2.85276 2.10879 2.86120 2.10298 2.09855 2.08610 2.08639 2.08756 2.56009 2.07216 2.07220 2.56477 2.07639 2.07606 1.89663 1.89404 1.86216 1.90721 1.95292 1.89622 1.93424 1.90977 1.95963 1.96026 1.86972 1.93212 1.85384 1.88225 1.97404 1.86153 1.89175 1.97360 1.87348 1.88655 1.99150 1.91410 1.90804 1.89654 1.89877 1.84949 1.94098 1.85405 1.88742 1.97997 1.90183 1.89687 1.97873 1.91465 1.91144 1.90715 1.90183 1.84521 1.95342 1.91917 1.93452 1.86710 1.89660 1.89075 2.14141 2.02094 2.12001 2.14464 2.02206 2.11635 2.15287 2.04261 2.08767 2.14510 2.04728 2.09076 -1.15080 2.95203 0.92446 -1.17241 2.94869 0.91510 1.04796 -3.04434 -0.98073 3.09504 -0.99726 1.06635 -1.07028 1.12060 -3.09898 -3.00467 -0.88637 1.19271 1.22419 -2.94070 -0.86162 -0.87460 1.24369 -2.96041 0.75164 -1.38040 2.88203 2.77711 0.64507 -1.37568 -1.39217 2.75897 0.73822 0.95638 3.02901 -1.16405 -1.11972 0.95291 3.04303 3.07276 -1.13780 0.95233 -2.80906 -0.72037 1.39522 1.26796 -2.92654 -0.81095 -0.77082 1.31786 -2.84974 0.74356 -1.39372 2.87161 2.94937 0.81209 -1.20576 -1.31263 2.83327 0.81542 2.61316 -0.57130 0.43254 -2.75192 -1.63898 1.45974 -0.27699 2.87456 1.86465 -1.26698 -2.41247 0.73908 2.34986 -0.80927 0.21226 -2.94686 -1.90610 1.21795 -0.24088 2.91036 1.90055 -1.23139 -2.37428 0.77696 -0.06891 3.09114 3.11794 -0.00519 0.00259 3.13430 3.13398 -0.01750 -0.00009 0.00004 -0.00003 0.00005 -0.00005 0.00006 -0.00005 0.00003 0.00009 0.00004 0.00002 0.00001 0.00004 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 -0.00005 0.00004 -0.00026 0.00011 0.00003 0.00011 0.00003 0.00004 0.00004 0.00003 0.00005 -0.00001 0.00000 0.00004 0.00002 0.00005 0.00008 -0.00007 0.00004 0.00002 -0.00003 0.00006 0.00001 0.00002 0.00004 0.00000 0.00004 0.00002 0.00022 0.00010 0.00010 0.00016 -0.00012 -0.00008 -0.00011 0.00005 0.00027 -0.00017 0.00018 0.00000 -0.00024 -0.00005 0.00003 0.00016 0.00008 -0.00020 -0.00015 0.00010 0.00015 0.00008 -0.00014 -0.00009 -0.00004 0.00003 -0.00002 0.00000 -0.00011 -0.00001 0.00004 0.00009 -0.00016 -0.00013 0.00008 0.00018 0.00008 -0.00003 -0.00021 0.00014 -0.00002 0.00017 -0.00007 0.00000 0.00001 0.00023 -0.00023 0.00015 0.00010 -0.00024 0.00007 -0.00008 0.00000 -0.00011 0.00014 -0.00003 -0.00081 -0.00069 -0.00093 0.00064 0.00066 0.00060 -0.00024 -0.00016 -0.00021 -0.00019 -0.00012 -0.00016 -0.00010 -0.00003 -0.00007 -0.00032 -0.00024 -0.00033 -0.00053 -0.00044 -0.00054 -0.00047 -0.00038 -0.00048 -0.00102 -0.00107 -0.00107 -0.00085 -0.00090 -0.00090 -0.00100 -0.00105 -0.00106 0.00028 0.00045 0.00053 0.00030 0.00047 0.00056 0.00044 0.00061 0.00069 0.00113 0.00111 0.00125 0.00114 0.00112 0.00126 0.00134 0.00132 0.00146 0.00117 0.00115 0.00122 0.00140 0.00138 0.00144 0.00109 0.00107 0.00113 0.00003 0.00027 0.00000 0.00025 0.00025 0.00049 0.00124 0.00151 0.00138 0.00165 0.00135 0.00162 -0.00146 -0.00116 -0.00143 -0.00112 -0.00154 -0.00123 -0.00115 -0.00136 -0.00130 -0.00152 -0.00119 -0.00141 0.00081 0.00048 0.00054 0.00021 -0.00006 0.00016 -0.00034 -0.00012 -0.00013 0.00004 0.00003 0.00005 -0.00007 0.00016 -0.00018 0.00006 0.00029 0.00007 0.00003 -0.00002 0.00005 -0.00002 0.00008 0.00001 -0.00005 0.00001 -0.00007 0.00008 0.00001 -0.00003 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00009 0.00002 -0.00001 -0.00011 -0.00026 0.00003 0.00005 0.00020 -0.00009 -0.00005 -0.00015 0.00018 -0.00009 -0.00001 0.00007 -0.00010 -0.00006 -0.00005 -0.00009 0.00028 0.00001 -0.00018 0.00005 0.00002 0.00016 -0.00022 0.00000 0.00012 -0.00008 0.00008 -0.00032 0.00014 -0.00004 -0.00003 0.00019 -0.00016 -0.00011 0.00012 0.00020 0.00001 -0.00006 -0.00006 -0.00012 0.00019 -0.00015 0.00030 -0.00017 0.00011 -0.00012 0.00001 -0.00004 -0.00002 0.00006 0.00015 -0.00018 0.00004 -0.00013 0.00007 0.00007 -0.00118 -0.00109 -0.00124 0.00080 0.00101 0.00089 -0.00035 -0.00019 -0.00031 -0.00041 -0.00025 -0.00037 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-0.00026 0.00017 0.00007 -0.00034 -0.00011 -0.00002 0.00007 0.00036 -0.00020 -0.00033 0.00016 0.00017 0.00023 -0.00036 -0.00009 0.00008 -0.00005 0.00006 -0.00032 0.00003 -0.00005 0.00001 0.00028 -0.00032 -0.00024 0.00020 0.00038 0.00009 -0.00009 -0.00027 0.00002 0.00016 0.00002 0.00023 -0.00017 0.00011 0.00011 -0.00021 0.00011 0.00008 -0.00019 0.00022 -0.00026 0.00004 -0.00024 0.00021 0.00004 -0.00199 -0.00178 -0.00217 0.00144 0.00168 0.00150 -0.00059 -0.00035 -0.00052 -0.00060 -0.00036 -0.00054 -0.00053 -0.00030 -0.00047 0.00000 -0.00008 -0.00022 -0.00024 -0.00032 -0.00046 0.00009 0.00001 -0.00013 -0.00157 -0.00175 -0.00162 -0.00139 -0.00156 -0.00143 -0.00174 -0.00192 -0.00179 0.00005 -0.00008 -0.00017 -0.00006 -0.00020 -0.00029 0.00031 0.00018 0.00009 0.00156 0.00115 0.00148 0.00151 0.00110 0.00143 0.00179 0.00139 0.00172 0.00194 0.00185 0.00198 0.00238 0.00230 0.00243 0.00195 0.00186 0.00200 0.00031 0.00055 0.00042 0.00065 0.00084 0.00107 0.00204 0.00231 0.00240 0.00267 0.00233 0.00260 -0.00116 -0.00128 -0.00098 -0.00109 -0.00116 -0.00127 -0.00174 -0.00224 -0.00200 -0.00249 -0.00185 -0.00234 0.00005 0.00016 -0.00020 -0.00009 -0.00026 0.00024 -0.00054 -0.00003 2.79452 1.87232 2.80855 1.87305 2.96468 2.95592 2.94900 2.92979 2.93123 2.93117 2.09995 2.85500 2.11138 2.86558 2.10415 2.09872 2.85273 2.10885 2.86121 2.10299 2.09861 2.08609 2.08637 2.08759 2.56014 2.07219 2.07224 2.56485 2.07644 2.07607 1.89674 1.89388 1.86229 1.90742 1.95300 1.89606 1.93409 1.90966 1.96007 1.96000 1.86989 1.93219 1.85350 1.88215 1.97402 1.86160 1.89211 1.97340 1.87315 1.88670 1.99167 1.91433 1.90768 1.89644 1.89885 1.84944 1.94104 1.85373 1.88745 1.97992 1.90184 1.89716 1.97841 1.91441 1.91165 1.90753 1.90193 1.84512 1.95315 1.91919 1.93469 1.86712 1.89683 1.89058 2.14153 2.02105 2.11980 2.14475 2.02214 2.11616 2.15309 2.04235 2.08771 2.14486 2.04749 2.09079 -1.15280 2.95025 0.92229 -1.17098 2.95036 0.91660 1.04738 -3.04469 -0.98126 3.09444 -0.99762 1.06581 -1.07081 1.12030 -3.09945 -3.00467 -0.88645 1.19249 1.22394 -2.94102 -0.86208 -0.87451 1.24371 -2.96054 0.75006 -1.38215 2.88041 2.77573 0.64351 -1.37711 -1.39392 2.75705 0.73643 0.95643 3.02893 -1.16422 -1.11978 0.95271 3.04275 3.07307 -1.13762 0.95242 -2.80750 -0.71922 1.39670 1.26947 -2.92544 -0.80952 -0.76903 1.31925 -2.84802 0.74550 -1.39187 2.87360 2.95175 0.81439 -1.20333 -1.31068 2.83514 0.81742 2.61347 -0.57075 0.43296 -2.75127 -1.63814 1.46082 -0.27495 2.87687 1.86705 -1.26432 -2.41014 0.74168 2.34869 -0.81055 0.21128 -2.94796 -1.90726 1.21668 -0.24262 2.90813 1.89855 -1.23388 -2.37614 0.77461 -0.06886 3.09131 3.11773 -0.00528 0.00232 3.13454 3.13344 -0.01753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.006934 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.763944e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 5 28 7 29 4 5 6 9 7 8 14 10 15 12 16 17 11 18 13 19 20 21 22 23 11 24 25 13 26 27 1.479 0.9908 1.4862 0.9911 1.569 1.5641 1.5606 1.5503 1.551 1.5511 1.1112 1.5108 1.1172 1.5164 1.1134 1.1106 1.5096 1.1159 1.5141 1.1129 1.1105 1.1039 1.1041 1.1047 1.3547 1.0965 1.0966 1.3572 1.0988 1.0986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 7 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 10 3 3 3 12 12 16 2 2 2 4 4 11 4 4 4 13 13 19 3 3 3 21 21 22 5 5 11 7 7 10 6 6 13 8 8 12 1 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 12 12 12 13 13 13 28 29 5 6 9 6 9 9 7 8 14 8 14 14 3 10 15 10 15 15 12 16 17 16 17 17 4 11 18 11 18 18 13 19 20 19 20 20 21 22 23 22 23 23 11 24 24 10 25 25 13 26 26 12 27 27 108.669 108.5204 106.6939 109.275 111.8939 108.6457 110.8239 109.4216 112.2784 112.3147 107.1272 110.7023 106.2173 107.8452 113.1044 106.6579 108.3896 113.0789 107.3423 108.0912 114.1046 109.6698 109.3227 108.6635 108.7914 105.9681 111.2099 106.2291 108.1412 113.444 108.9671 108.6829 113.373 109.7016 109.5177 109.2719 108.9671 105.723 111.9227 109.9604 110.84 106.9769 108.6674 108.332 122.694 115.7916 121.4677 122.8788 115.8557 121.2577 123.3504 117.0327 119.6145 122.9052 117.3008 119.7917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 28 28 28 29 29 29 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 1 1 3 3 15 15 3 3 16 16 17 17 2 2 4 4 18 18 4 4 19 19 20 20 5 5 24 24 6 6 26 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 5 5 5 7 7 7 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 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 3 10 15 4 11 18 7 8 14 7 8 14 7 8 14 1 10 15 1 10 15 1 10 15 12 16 17 12 16 17 12 16 17 21 22 23 21 22 23 21 22 23 2 11 18 2 11 18 2 11 18 13 19 20 13 19 20 13 19 20 11 24 11 24 11 24 13 26 13 26 13 26 10 25 10 25 10 25 12 27 12 27 12 27 7 25 7 25 8 27 8 -65.9362 169.1388 52.9679 -67.1744 168.9473 52.4314 60.0439 -174.4278 -56.1919 177.333 -57.1387 61.0972 -61.3226 64.2057 -177.5583 -172.1548 -50.7855 68.3372 70.1408 -168.4899 -49.3672 -50.1109 71.2584 -169.6189 43.0656 -79.0912 165.1281 159.1168 36.96 -78.8208 -79.7656 158.0776 42.2968 54.7966 173.5493 -66.6952 -64.1552 54.5975 174.353 176.0564 -65.1909 54.5646 -160.947 -41.2741 79.94 72.6489 -167.6781 -46.464 -44.1649 75.508 -163.2779 42.6028 -79.8544 164.5312 168.9866 46.5294 -69.085 -75.2082 162.3347 46.7203 149.723 -32.7331 24.7825 -157.6736 -93.9068 83.637 -15.8704 164.6999 106.8368 -72.5928 -138.2242 42.3461 134.6368 -46.368 12.1619 -168.8429 -109.2116 69.7837 -13.8014 166.7515 108.8937 -70.5533 -136.0365 44.5165 -3.9482 177.1095 178.6447 -0.2976 0.1482 179.582 179.5637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:9,13,12,8,11,10,6,4,7,5,3,2,1/CRV:2.3,3.3,5.3,6.3/rA:29OOCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s4;s3;s5;s7s10;s6;s8s12;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.464370 0.000000 2.448369 3.793413 0.000000 3.781157 2.427870 1.556981 0.000000 1.426567 4.129754 1.561147 2.523432 0.000000 3.050496 4.939109 1.556613 2.534769 2.540866 0.000000 4.221243 1.426999 2.574033 1.544919 2.989727 3.927411 0.000000 5.021473 3.038687 2.581167 1.544562 3.923837 2.990958 2.546775 0.000000 2.825903 4.474657 1.553511 2.572008 2.559947 2.523743 3.097411 3.111978 0.000000 2.396668 3.511854 2.565489 2.874149 1.504617 3.888786 2.504264 4.375707 3.225457 0.000000 3.579498 2.366113 2.906335 2.542812 2.503196 4.373423 1.502734 3.890382 3.427521 1.340468 0.000000 4.507564 5.168287 2.566623 2.877044 3.882549 1.501386 4.372536 2.500942 3.212472 5.053814 5.228024 0.000000 5.237201 4.464340 2.911772 2.543741 4.367462 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4.679753 3.913410 2.866864 1.110506 4.193711 4.981582 4.307932 3.308829 2.149104 2.411580 4.767402 4.310788 4.907746 3.085231 1.772412 0.000000 3.316369 4.192938 2.213581 2.817641 2.867625 3.518470 2.736307 3.467421 1.103914 2.912783 2.886476 4.204610 4.189127 3.817914 3.903256 4.358329 3.701940 2.337751 3.110006 4.406025 0.000000 2.546935 5.534370 2.188829 3.536995 2.760915 2.818672 4.062525 4.157639 1.104070 3.511496 4.067757 3.750143 4.277718 4.340109 3.727876 3.688730 2.474550 3.948102 4.046135 5.235848 1.774639 0.000000 3.953346 4.899136 2.200517 2.896330 3.528954 2.744574 3.569329 2.856189 1.104688 4.185173 4.222483 2.928370 2.980032 3.887384 4.341496 3.822862 2.830128 3.222804 2.499829 3.942510 1.794328 1.790676 0.000000 2.538892 4.433296 3.526851 3.981038 2.219577 4.747070 3.520957 5.484172 3.994031 1.096541 2.142119 6.035607 6.313413 4.113028 2.705861 4.757638 5.053486 4.093862 5.743684 6.066547 3.671403 4.102515 5.064580 0.000000 4.493552 2.615757 4.008720 3.541064 3.518854 5.494146 2.219287 4.762727 4.337297 2.139963 1.096560 6.321878 6.051559 3.823091 4.000936 5.705136 6.118368 2.621205 4.812035 5.027771 3.636325 4.962682 5.124557 2.496152 0.000000 5.273330 6.335680 3.565976 3.989339 4.765409 2.240847 5.497512 3.517108 4.119094 6.054828 6.329300 1.098776 2.126784 4.133088 4.746601 2.660805 2.485149 5.753987 4.100601 4.199661 5.134411 4.427150 3.697948 6.962350 7.399942 0.000000 6.423523 5.253333 4.026202 3.552502 5.477529 3.523980 4.784061 2.241699 4.436111 6.324545 6.063948 2.128523 1.098603 3.846585 5.571617 4.088646 4.209071 4.835565 2.657666 2.500614 5.103311 5.210190 3.760954 7.391965 6.979594 2.446087 0.000000 0.990765 6.165375 2.767133 4.191044 2.026614 2.794777 4.925158 5.303663 3.275592 3.257897 4.447229 4.288809 5.250667 4.334904 2.328707 2.763938 2.417571 5.405184 5.729423 6.203098 3.899778 2.764655 4.121983 3.461750 5.373654 4.795075 6.285512 0.000000 6.231109 0.991128 4.238968 2.738516 4.822994 5.246792 2.031511 2.825166 4.819385 4.398040 3.255704 5.198957 4.271489 2.899322 4.987157 5.532540 6.222160 2.325639 2.990957 2.316766 4.520732 5.876365 4.946288 5.331794 3.508997 6.224766 4.789682 6.752213 0.000000 0.9668160 0.8721276 0.5268091 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= 160 160 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5880 LenP2D= 20684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.102920003916 -578.179062386419 -0.076142382503 -578.385387411396 -0.206325024977 -578.389542813639 -0.004155402243 -578.393370572022 -0.003827758383 -578.393471354777 -0.000100782756 -578.393478285837 -0.000006931059 -578.393480399800 -0.000002113964 -578.393681726209 -0.000201326409 -578.393682073382 -0.000000347173 -578.393682050316 0.000000023066 -578.393682096082 -0.000000045766 -578.393682100416 -0.000000004333 -578.393682100518 -0.000000000103 -578.393682100529 -0.000000000011 -578.393682100528 0.000000000002 -578.393682101 16 5.761376521399e+02 -3.069448769799e+03 1.054549908365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 498073600 MDV= 410808111 LenX= 410808111 LenY= 410781426 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11975757e+00 4.54710718e-02 -4.16057789e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020909320 -0.021118583 -0.014399726 0.017001887 0.021177600 0.018442846 -0.004267884 0.003540102 -0.001691585 -0.002669494 -0.004859503 -0.006280720 -0.003778641 0.017913200 0.000876796 0.003012833 0.003038655 -0.000615916 -0.001109706 -0.020432667 -0.001726347 0.001898188 -0.003665642 0.001252791 0.001535233 0.000633760 0.002209022 -0.002644907 -0.009573235 -0.003002232 -0.001121364 0.006739387 -0.000503791 -0.000066829 -0.009362769 0.000449129 -0.001395788 0.010190294 -0.001444601 0.004545186 -0.000098409 0.005073607 -0.006408152 0.005466035 0.013275744 0.004075208 -0.002840083 0.009537719 -0.000628757 -0.007927513 -0.003151454 -0.004939032 -0.002947085 -0.013456405 0.002377308 0.003494780 -0.009461221 -0.000444393 0.008444024 0.002829879 0.006654021 0.001472963 -0.001699653 0.001518540 -0.005232063 0.000489738 -0.006581093 0.004274030 0.000289819 0.003945726 -0.007679060 0.000718129 0.004066694 0.007595843 -0.000165331 -0.006964225 -0.004934018 0.001360895 -0.006911024 0.005195509 -0.000836895 -0.011042087 -0.012001556 0.003685530 -0.010566769 0.013496002 -0.002055766 0.021177600 0.007824476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.403391300359 -578.403438870743 -0.000047570384 -578.403437438705 0.000001432038 -578.403439552669 -0.000002113963 -578.403680912732 -0.000241360063 -578.403681184027 -0.000000271295 -578.403681101628 0.000000082399 -578.403681327815 -0.000000226187 -578.403681330122 -0.000000002307 -578.403681330243 -0.000000000121 -578.403681330273 -0.000000000030 -578.403681330280 -0.000000000006 -578.403681330 12 5.754396912854e+02 -3.051263812876e+03 1.045908788221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 498073600 MDV= 410808111 LenX= 410808111 LenY= 410781426 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= 13203 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 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 -18.759507 -18.757146 -9.952659 -9.952536 -9.918202 -9.906849 -9.906115 -9.904890 -9.903534 -9.902902 -9.899957 -9.898670 -9.876257 -0.926817 -0.922764 -0.779094 -0.730055 -0.696820 -0.677277 -0.641961 -0.617417 -0.580058 -0.545502 -0.532221 -0.467728 -0.464100 -0.458821 -0.439972 -0.436165 -0.423711 -0.398656 -0.396282 -0.380465 -0.363270 -0.348049 -0.346527 -0.342198 -0.330893 -0.322432 -0.316206 -0.299286 -0.290226 -0.281410 -0.271854 -0.256370 -0.235351 -0.219099 -0.216549 -0.206117 -0.032435 -0.019139 0.036493 0.051004 0.081385 0.088563 0.100488 0.108203 0.114266 0.122965 0.128175 0.133489 0.136606 0.145068 0.151715 0.159849 0.166499 0.176819 0.178351 0.182555 0.188451 0.202455 0.208555 0.217568 0.224272 0.225905 0.241638 0.258940 0.273817 0.278198 0.289729 0.302864 0.310101 0.318276 0.327924 0.331185 0.343404 0.357759 0.360954 0.370229 0.373436 0.377878 0.396183 0.409388 0.415527 0.422036 0.431594 0.441913 0.447422 0.467421 0.472058 0.490731 0.493075 0.516882 0.535934 0.544016 0.545359 0.568221 0.588248 0.619613 0.642413 0.652467 0.670789 0.701839 0.726727 0.778991 0.796622 0.808296 0.834280 0.853583 0.862999 0.868328 0.912212 0.923181 0.932796 0.947707 0.959156 0.983074 1.012017 1.028156 1.042642 1.059197 1.092328 1.102783 1.134142 1.141708 1.148432 1.164911 1.175084 1.201439 1.224664 1.243197 1.286406 1.315744 1.357625 1.396798 1.427584 1.522541 1.701546 1.758225 22.361762 22.486820 22.543244 22.587110 22.621144 22.656971 22.667281 22.680532 22.687450 22.721370 22.736847 41.510650 41.534659 29.118237 29.118397 15.959092 15.959346 15.959161 15.957289 15.956747 15.956529 15.955455 15.957679 15.954343 15.955559 15.955780 2.506426 2.516621 1.417069 1.517997 1.514733 1.569429 1.627846 1.359172 1.534191 1.529285 1.400024 1.229342 1.195918 1.472932 1.253866 1.555836 1.147363 1.148124 1.072802 1.207326 1.228200 1.378961 1.308023 1.300666 1.430613 1.143698 1.232058 1.835677 1.617543 1.446962 1.806260 1.712215 1.569766 2.183597 1.222951 1.762740 1.413954 1.361264 1.509923 1.450924 1.445211 1.429528 1.189296 1.210131 1.253207 1.367873 1.355097 1.241641 1.605082 1.233440 1.220428 1.274032 1.301842 1.337216 1.414518 1.661650 1.343143 1.390384 1.463146 1.592259 1.591825 1.537829 1.627229 1.576965 1.533870 1.427377 1.400699 1.402980 1.331358 1.513720 1.687908 1.410212 1.708535 2.054925 1.641256 1.635529 2.010819 1.842563 1.646092 1.640267 1.603581 2.663314 1.701307 1.692794 1.895678 2.034578 2.213603 2.288735 2.246361 2.217218 1.995916 1.884795 2.181027 2.182728 2.111263 2.315118 2.379566 2.345924 2.829028 2.333579 2.399350 1.982222 2.517561 2.489363 2.751287 3.037756 2.682535 2.588679 2.925890 2.971584 2.875412 2.999811 3.055873 3.039558 3.144971 2.933867 2.949658 2.988370 2.660308 2.720890 2.771077 2.638992 2.624661 2.685183 2.670169 2.689847 2.669343 2.768047 3.151460 2.836869 2.964212 2.975436 2.932296 3.025328 4.809556 4.904027 57.411173 57.398069 57.397971 57.408306 57.412836 57.400138 57.399403 57.393559 57.398093 57.388608 57.380273 105.848982 105.846526 5.754396912854D+02 PT1211.100S Mon Jan 8 02:15:17 2018 Mulliken 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85942 0.94653 0.92507 1.16541 0.97545 1.28888 0.41104 0.25634 0.49511 1.13239 0.85941 0.94792 0.92445 1.17273 0.99809 1.25394 0.41548 0.26268 0.47850 1.17438 0.81395 0.71974 0.53638 0.85267 0.85063 0.86229 -0.01873 -0.00367 -0.14988 1.17433 0.81403 0.71967 0.59427 0.85654 0.85460 0.90705 0.03507 0.00959 0.19964 1.17446 0.81395 0.73918 0.62611 0.90798 0.72034 0.91475 0.09214 0.04714 0.17128 1.17427 0.81412 0.72160 0.68459 0.87101 0.89601 0.90575 0.07691 0.20124 0.18889 1.17444 0.81398 0.73984 0.60452 0.90588 0.75638 0.88476 0.08929 0.08409 0.12207 1.17426 0.81416 0.72212 0.66492 0.86920 0.89699 0.91043 0.07674 0.19990 0.17859 1.17421 0.81425 0.71892 0.73359 0.92764 0.93089 0.85892 0.23219 0.25020 0.14607 1.17444 0.81406 0.75608 0.52127 0.90649 0.92750 0.75645 0.08888 0.03703 0.23325 1.17442 0.81409 0.75384 0.51844 0.90701 0.92186 0.76640 0.09214 0.02577 0.23436 1.17445 0.81415 0.75119 0.51412 0.90066 0.91098 0.77022 0.08196 0.04621 0.24838 1.17445 0.81416 0.75084 0.51468 0.90043 0.91196 0.77072 0.08105 0.05075 0.23701 0.51231 0.22291 0.51329 0.27408 0.51001 0.27315 0.51183 0.27804 0.51406 0.29150 0.50942 0.27404 0.51229 0.28531 0.51224 0.25722 0.50874 0.26056 0.51121 0.26335 0.51130 0.25199 0.51260 0.25489 0.51544 0.28121 0.51559 0.27751 0.49101 0.16898 0.49175 0.17516 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.455626 -0.445594 0.362232 -0.164785 -0.207318 -0.534392 -0.175246 -0.507309 -0.786885 -0.215438 -0.208329 -0.212308 -0.206035 0.264779 0.212632 0.216848 0.210137 0.194443 0.216545 0.202401 0.230544 0.230695 0.225441 0.236710 0.232506 0.203351 0.206905 0.340003 0.333095 0.00000 -1.16633087e+00 4.43050454e-02 -5.31991834e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9645 0.1126 -0.1352 2.9697 -81.5489 -75.9624 -80.2297 -0.0362 -1.5551 -7.1672 -2.3019 3.2846 -0.9827 -0.0362 -1.5551 -7.1672 3.6476 7.7625 6.2005 -34.4385 0.0138 -1.1004 3.2215 -2.3816 2.2962 -5.7564 -1368.1163 -1069.8279 -310.2073 -5.6689 -10.1133 1.5944 -28.8304 1.5616 -1.4171 -490.3781 -320.2673 -252.8316 -17.1341 -11.4356 -1.9559 0 -578.4036813 5.566E-9 4.34E-5 -1.7113772,2.4419892,-0.730612,-0.026913,-1.1561946,-5.3286463 C01 [X(C11H16O2)] -1.1663309 0.044305 -0.0531992 @ 0.000011771 0.000118532 -0.000019981 0.000085138 -0.000047862 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-0.000056718 0.000016863 -0.000017001 164.11649999999997 AuxInfo=1/0/N:9,13,12,8,11,10,6,4,7,5,3,2,1/CRV:2.3,3.3,5.3,6.3/rA:29OOCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s4;s3;s5;s7s10;s6;s8s12;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227267 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,13,12,8,11,10,6,4,7,5,3,2,1/CRV:2.3,3.3,5.3,6.3/rA:29OOCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s4;s3;s5;s7s10;s6;s8s12;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4870.inp" -scrdir="/scratch/" chk=000227267-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 000227267 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000223 0.000052 0.007010 0.002092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.057067e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.5116605127 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:9,13,12,8,11,10,6,4,7,5,3,2,1/CRV:2.3,3.3,5.3,6.3/rA:29OOCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s4;s3;s5;s7s10;s6;s8s12;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.570516 0.000000 2.539528 3.877091 0.000000 3.859371 2.506451 1.569014 0.000000 1.478997 4.167192 1.564066 2.513563 0.000000 3.107728 5.031250 1.560621 2.552243 2.538234 0.000000 4.305433 1.486234 2.590832 1.550967 2.991602 3.948957 0.000000 5.119320 3.127220 2.591453 1.551051 3.921743 3.013408 2.551882 0.000000 2.947545 4.552440 1.550291 2.584427 2.563922 2.539278 3.102946 3.133316 0.000000 2.398121 3.562327 2.565421 2.888893 1.510797 3.898269 2.516891 4.388402 3.172914 0.000000 3.634295 2.396236 2.923408 2.558804 2.515738 4.397972 1.509618 3.903732 3.406720 1.354742 0.000000 4.593213 5.269064 2.582260 2.896991 3.889432 1.516415 4.398900 2.523324 3.255736 5.076016 5.260817 0.000000 5.345972 4.559570 2.935511 2.561543 4.379260 2.530705 3.909609 1.514080 3.484794 5.255995 5.085126 1.357217 0.000000 4.094173 2.586983 2.173362 1.111210 2.665206 2.756920 2.145446 2.167232 3.517338 3.102128 2.894493 3.130955 2.917372 0.000000 2.116185 4.324951 2.176297 2.779365 1.117239 2.647840 3.445460 4.172936 3.502966 2.139867 3.049296 3.950283 4.506749 2.462993 0.000000 3.195967 5.233180 2.201143 2.953629 2.596887 1.113427 4.335219 3.611728 3.476776 4.005818 4.628798 2.149385 3.154254 2.724777 2.231074 0.000000 2.950207 5.975528 2.194509 3.503610 2.930570 1.110567 4.763866 3.929775 2.634462 4.353029 5.039328 2.148917 3.321817 3.815021 3.193277 1.775789 0.000000 4.762389 2.118247 2.996491 2.185373 3.643807 4.377516 1.115922 2.677839 2.945158 3.158577 2.145575 4.677042 4.062208 3.058636 4.306441 4.984506 5.065039 0.000000 5.455721 3.380783 3.004848 2.192715 4.383169 3.640116 2.689652 1.112850 2.984091 4.674346 4.062076 3.167757 2.154788 3.076775 4.864270 4.430386 4.367891 2.335798 0.000000 5.994817 2.875656 3.531341 2.188589 4.679754 3.913410 2.866864 1.110506 4.193711 4.981582 4.307932 3.308828 2.149105 2.411580 4.767402 4.310788 4.907746 3.085231 1.772412 0.000000 3.316368 4.192937 2.213580 2.817641 2.867625 3.518470 2.736307 3.467420 1.103914 2.912783 2.886475 4.204609 4.189127 3.817913 3.903256 4.358329 3.701941 2.337750 3.110006 4.406025 0.000000 2.546935 5.534369 2.188829 3.536995 2.760915 2.818672 4.062526 4.157639 1.104070 3.511496 4.067757 3.750143 4.277718 4.340109 3.727876 3.688730 2.474550 3.948102 4.046135 5.235848 1.774639 0.000000 3.953346 4.899135 2.200516 2.896329 3.528955 2.744573 3.569329 2.856189 1.104687 4.185173 4.222483 2.928370 2.980032 3.887383 4.341496 3.822861 2.830129 3.222803 2.499829 3.942510 1.794328 1.790676 0.000000 2.538891 4.433296 3.526852 3.981038 2.219577 4.747070 3.520957 5.484172 3.994032 1.096541 2.142119 6.035606 6.313413 4.113028 2.705861 4.757638 5.053486 4.093862 5.743684 6.066547 3.671403 4.102515 5.064580 0.000000 4.493552 2.615756 4.008721 3.541064 3.518855 5.494146 2.219287 4.762727 4.337297 2.139963 1.096560 6.321878 6.051560 3.823091 4.000937 5.705137 6.118369 2.621205 4.812035 5.027771 3.636325 4.962682 5.124557 2.496153 0.000000 5.273330 6.335679 3.565976 3.989339 4.765409 2.240847 5.497512 3.517108 4.119094 6.054828 6.329299 1.098776 2.126783 4.133087 4.746601 2.660804 2.485150 5.753987 4.100601 4.199661 5.134411 4.427150 3.697948 6.962350 7.399943 0.000000 6.423523 5.253333 4.026202 3.552503 5.477530 3.523980 4.784062 2.241700 4.436112 6.324546 6.063948 2.128523 1.098604 3.846585 5.571618 4.088646 4.209071 4.835566 2.657668 2.500615 5.103312 5.210191 3.760955 7.391965 6.979595 2.446086 0.000000 0.990766 6.165375 2.767133 4.191045 2.026614 2.794777 4.925158 5.303663 3.275593 3.257897 4.447230 4.288809 5.250667 4.334904 2.328707 2.763938 2.417570 5.405184 5.729424 6.203098 3.899779 2.764655 4.121983 3.461750 5.373654 4.795075 6.285512 0.000000 6.231109 0.991128 4.238968 2.738516 4.822995 5.246793 2.031511 2.825166 4.819385 4.398040 3.255704 5.198957 4.271490 2.899322 4.987157 5.532541 6.222160 2.325640 2.990956 2.316766 4.520732 5.876365 4.946288 5.331795 3.508998 6.224766 4.789682 6.752214 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:9,13,12,8,11,10,6,4,7,5,3,2,1/CRV:2.3,3.3,5.3,6.3/rA:29OOCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s2s4;s4;s3;s5;s7s10;s6;s8s12;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9668161 0.8721276 0.5268092 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= 6105 NPrTT= 30702 LenC2= 5880 LenP2D= 20684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.128683480991 -578.194547105180 -0.065863624189 -578.392587326485 -0.198040221305 -578.398121577675 -0.005534251189 -578.403267202191 -0.005145624516 -578.403401904589 -0.000134702398 -578.403408187148 -0.000006282559 -578.403667698522 -0.000259511374 -578.403667619535 0.000000078987 -578.403668026167 -0.000000406632 -578.403668170221 -0.000000144054 -578.403668173719 -0.000000003498 -578.403668173795 -0.000000000076 -578.403668173863 -0.000000000067 -578.403668173865 -0.000000000003 -578.403668174 15 5.754397703649e+02 -3.051263917611e+03 1.045908818560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339976. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.16D+02 7.29D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 5.73D+01 1.77D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 1.56D-01 4.02D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 3.27D-05 6.72D-04. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 4.15D-09 7.87D-06. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 4.98D-13 8.73D-08. 1 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 5.41D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.368 -0.040 136.387 -1.495 7.043 86.032 180.365 -1.224 263.837 -2.091 23.571 150.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400.200S Mon Jan 8 02:21:20 2018 -18.75950 -18.75715 -9.95266 -9.95254 -9.91820 -9.90685 -9.90612 -9.90489 -9.90353 -9.90290 -9.89996 -9.89867 -9.87625 -0.92681 -0.92276 -0.77909 -0.73006 -0.69682 -0.67728 -0.64196 -0.61742 -0.58006 -0.54550 -0.53222 -0.46773 -0.46410 -0.45882 -0.43997 -0.43617 -0.42371 -0.39866 -0.39628 -0.38047 -0.36327 -0.34805 -0.34653 -0.34220 -0.33089 -0.32243 -0.31621 -0.29928 -0.29023 -0.28141 -0.27185 -0.25637 -0.23535 -0.21910 -0.21655 -0.20612 -0.03244 -0.01914 0.03649 0.05100 0.08139 0.08856 0.10049 0.10820 0.11427 0.12296 0.12818 0.13349 0.13661 0.14507 0.15172 0.15985 0.16650 0.17682 0.17835 0.18256 0.18845 0.20246 0.20856 0.21757 0.22427 0.22590 0.24164 0.25894 0.27382 0.27820 0.28973 0.30287 0.31010 0.31828 0.32792 0.33118 0.34341 0.35776 0.36096 0.37023 0.37344 0.37788 0.39618 0.40939 0.41553 0.42204 0.43160 0.44191 0.44742 0.46742 0.47206 0.49074 0.49308 0.51689 0.53594 0.54402 0.54536 0.56822 0.58825 0.61961 0.64241 0.65247 0.67079 0.70184 0.72673 0.77900 0.79663 0.80829 0.83429 0.85358 0.86300 0.86833 0.91221 0.92318 0.93280 0.94771 0.95916 0.98308 1.01202 1.02816 1.04264 1.05920 1.09233 1.10278 1.13414 1.14171 1.14843 1.16491 1.17509 1.20144 1.22466 1.24320 1.28641 1.31574 1.35763 1.39680 1.42758 1.52254 1.70154 1.75822 22.36176 22.48682 22.54324 22.58711 22.62115 22.65697 22.66728 22.68053 22.68745 22.72137 22.73685 41.51065 41.53466 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.455618 -0.445593 0.362371 -0.164859 -0.207364 -0.534375 -0.175242 -0.507295 -0.786917 -0.215440 -0.208324 -0.212313 -0.206041 0.264787 0.212639 0.216845 0.210137 0.194435 0.216538 0.202400 0.230536 0.230693 0.225427 0.236714 0.232504 0.203354 0.206907 0.339999 0.333096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.115619 -0.112497 0.362371 0.099928 0.005276 -0.107393 0.019193 -0.088356 -0.100262 0.021273 0.024180 -0.008960 0.000865 0.00000 1.16582865e+00 5.96781506e-02 4.92171336e-02 1.22367639e+02 -3.99710480e-02 1.36387262e+02 -1.49486937e+00 7.04250199e+00 8.60315022e+01 -21.2243 -9.9650 0.0008 0.0009 0.0011 0.6233 71.4265 104.6546 122.2506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.4040 104.6434 122.2282 190.1692 205.8211 223.6634 256.2803 264.5994 272.0408 278.3365 311.8355 333.4191 380.2276 397.7244 423.5443 439.7385 456.6276 496.9499 565.3158 615.0884 666.4742 698.7069 708.7305 765.5078 824.7007 871.9742 887.3381 915.2812 931.3145 954.3099 964.4517 971.1281 978.4926 983.0595 995.5701 1004.9875 1014.3290 1080.7304 1094.9681 1128.0766 1141.5577 1157.6060 1170.5166 1186.5232 1189.0680 1193.2549 1219.6891 1250.6244 1271.6793 1304.2772 1318.0430 1322.4490 1326.6180 1343.8651 1350.1221 1364.1962 1376.3188 1383.5538 1394.6291 1455.4008 1456.9693 1472.9060 1487.3963 1679.6916 1685.4374 2888.4558 2898.7194 2926.5591 2934.6971 2967.5345 2979.5507 2988.6002 2989.7268 3083.4712 3085.6754 3095.4150 3125.7424 3127.4392 3154.0200 3555.0064 3559.1838 3.6073 3.3597 2.4179 1.6741 1.9217 3.2359 2.6576 1.1494 2.6078 1.2127 3.3673 3.2105 2.1604 5.3080 4.0237 3.2110 3.2132 3.7053 3.1028 3.0816 1.2841 4.0966 2.4442 2.6576 2.0966 3.1005 2.1974 2.1063 2.5404 2.0397 3.3805 2.0599 1.4507 1.5492 2.1368 2.0337 2.1461 2.2780 2.0160 1.8691 2.2646 1.5743 1.1782 1.1048 1.0911 1.1458 1.2481 1.5113 1.5673 1.3059 1.2897 1.4768 1.5803 1.4309 1.5020 1.6560 1.6221 1.2512 1.9470 1.0702 1.0936 1.0602 1.0549 7.3822 6.8503 1.0815 1.0817 1.0622 1.0625 1.0847 1.0955 1.0372 1.0914 1.1000 1.0984 1.0837 1.0846 1.0996 1.0999 1.0660 1.0660 0.0108 0.0217 0.0213 0.0357 0.0480 0.0954 0.1028 0.0474 0.1137 0.0554 0.1929 0.2103 0.1840 0.4947 0.4253 0.3658 0.3947 0.5391 0.5842 0.6869 0.3361 1.1783 0.7233 0.9176 0.8402 1.3889 1.0194 1.0396 1.2982 1.0944 1.8526 1.1446 0.8184 0.8821 1.2478 1.2102 1.3010 1.5676 1.4241 1.4014 1.7387 1.2430 0.9511 0.9164 0.9089 0.9612 1.0939 1.3926 1.4934 1.3088 1.3201 1.5217 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