Gaussian 09 GINC-KIMIK2069 CBGUSER 000271457 EM64L-G09RevD.01 15-Mar-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 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,7,11,5,12,9,6,3,10,8,4,2,1/CRV:1.3,2.3,4.3,6.3,8.3,10.3,11.3,14.1/rA:27O1NCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7s8;s2s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23450.inp" -scrdir="/scratch/" chk=000271457.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271457 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 8 4 10 23 4 5 6 15 8 16 7 17 18 10 11 9 19 20 9 21 22 12 13 24 14 25 14 26 27 1.2119 1.5039 1.4303 1.0261 1.568 1.53 1.5119 1.1224 1.5381 1.119 1.5297 1.1085 1.1089 1.4272 1.3815 1.5298 1.1069 1.1098 1.506 1.1092 1.1108 1.3915 1.4091 1.0872 1.4053 1.0851 1.3945 1.0871 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 10 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 7 7 17 3 3 10 5 5 5 9 9 19 1 1 4 7 7 7 8 8 21 2 2 6 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 23 23 5 6 15 6 15 15 3 8 16 8 16 16 7 17 18 17 18 18 10 11 11 9 19 20 19 20 20 4 9 9 8 21 22 21 22 22 6 12 12 13 24 24 14 25 25 14 26 26 13 27 27 106.8306 113.5649 116.3908 115.1018 102.8313 107.397 115.6454 107.9676 107.3792 104.8726 109.9131 107.9751 115.7362 110.392 107.7164 113.0374 109.3349 109.2722 109.6667 109.6936 105.5631 109.1694 130.6509 120.127 110.5021 110.32 109.9863 109.9279 110.0269 105.9829 119.549 122.132 118.3164 110.2977 110.947 110.7357 109.667 109.7348 105.3452 110.8745 127.5562 121.4489 118.7153 121.2204 120.0643 117.5828 121.5246 120.8904 120.8007 119.2747 119.9245 121.3234 118.9384 119.7381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 23 23 23 4 4 23 23 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 5 5 15 15 2 2 3 3 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 5 5 5 19 19 19 20 20 20 1 1 1 4 4 4 2 2 6 6 6 6 24 24 10 10 25 25 11 11 26 26 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 8 16 3 8 16 6 12 6 12 2 8 16 2 8 16 2 8 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 9 1 9 1 9 9 19 20 9 19 20 9 19 20 2 12 2 12 13 24 13 24 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 23.1235 -101.9098 140.8453 152.8089 27.7755 -89.4694 -15.9947 167.9895 -144.0465 39.9376 -147.9953 -26.7152 95.9411 -21.3483 99.9318 -137.412 91.7553 -146.9646 -24.3083 42.2752 -80.1897 164.7291 -77.5235 160.0116 44.9304 162.2107 39.7458 -75.3354 12.4991 -170.2018 138.7973 -43.9036 -100.6177 76.6815 -32.492 148.0763 -151.0258 29.5425 84.9141 -94.5176 -59.7096 178.521 61.9618 62.57 -59.1994 -175.7586 178.072 56.3026 -60.2566 1.6813 177.9795 -175.9497 0.3484 -177.4371 2.5828 -0.3868 179.6331 60.1698 -61.5533 -178.163 -177.8298 60.4471 -56.1626 -61.4777 176.7992 60.1895 134.5888 -102.933 12.3303 -45.995 76.4832 -168.2535 175.3505 -4.1119 -0.2852 -179.7475 0.3879 -179.7511 -179.6317 0.2293 0.2832 -179.827 179.7491 -0.361 -0.341 179.77 179.7989 -0.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 31209 LenC2= 5820 LenP2D= 20450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.44D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00453 0.00629 0.01184 0.01341 0.01650 0.01736 0.02002 0.02049 0.02088 0.02115 0.02131 0.02175 0.02200 0.02620 0.03173 0.03862 0.04201 0.04425 0.04592 0.04920 0.05295 0.05586 0.05954 0.06233 0.07095 0.07464 0.07972 0.08376 0.08837 0.08869 0.10080 0.10424 0.12163 0.15294 0.15946 0.15997 0.16002 0.16009 0.18751 0.20063 0.21988 0.22170 0.22708 0.24445 0.24843 0.25126 0.27063 0.27992 0.28156 0.29162 0.29313 0.30717 0.31399 0.31769 0.31900 0.32547 0.32632 0.32679 0.32715 0.32821 0.32953 0.34853 0.35144 0.35205 0.35416 0.37653 0.39357 0.41571 0.43622 0.44424 0.45419 0.46416 0.49264 0.88910 RFO step: Lambda=-1.34158819D-07. 1 2 3 0.00151921 0.00000205 0.00000000 0.00000169 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.38192 2.80591 2.67682 1.93792 2.97273 2.92224 2.89108 2.09932 2.93590 2.09526 2.91594 2.09591 2.09156 2.69110 2.65034 2.93674 2.08930 2.09175 2.87011 2.09896 2.08540 2.66692 2.68549 2.07288 2.67774 2.07003 2.67514 2.06949 2.07163 1.88283 2.01244 2.06995 2.00092 1.76938 1.86901 2.04785 1.88852 1.87683 1.80981 1.93075 1.94011 1.99560 1.92868 1.86058 1.97087 1.90574 1.90213 1.90110 1.92455 1.85585 1.89261 2.28579 2.10184 1.92565 1.92558 1.92040 1.90874 1.91190 1.87074 2.09180 2.14648 2.04491 1.91966 1.89611 1.96295 1.90168 1.89934 1.88296 1.92653 2.24340 2.11287 2.08008 2.10775 2.09535 2.06000 2.11645 2.10672 2.09381 2.09586 2.09351 2.11769 2.07945 2.08604 0.47725 -1.66988 2.54976 2.83592 0.68880 -1.37476 -0.28272 2.88926 -2.61141 0.56058 -2.69895 -0.59514 1.50388 -0.47509 1.62872 -2.55545 1.48915 -2.69023 -0.59121 0.79524 -1.32246 2.94032 -1.27787 2.88762 0.86721 2.87946 0.76176 -1.25865 0.32560 -2.90016 2.51857 -0.70718 -1.63271 1.42472 -0.44678 2.69297 -2.48197 0.65779 1.66466 -1.47878 -1.02213 -3.13315 1.08945 1.09819 -1.01283 -3.07341 3.12850 1.01749 -1.04310 -0.04467 3.06917 -3.11258 0.00126 -3.05983 0.08495 -0.01086 3.13392 1.04141 -1.03863 -3.12180 -3.12073 1.08241 -1.00076 -1.07523 3.12791 1.04474 2.26205 -1.94449 0.10451 -0.87764 1.19900 -3.03518 3.11551 -0.03248 0.00717 -3.14082 0.01193 -3.13187 -3.13283 0.00656 -0.00605 3.13259 -3.14128 -0.00265 -0.00346 3.14110 3.14034 0.00171 0.00010 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00004 -0.00006 -0.00003 0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00003 0.00005 0.00001 -0.00001 0.00007 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00027 -0.00026 -0.00001 -0.00007 0.00027 -0.00014 0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00014 -0.00001 0.00003 0.00005 -0.00007 0.00004 -0.00007 0.00010 0.00002 0.00011 0.00002 -0.00006 0.00002 0.00001 0.00024 0.00020 -0.00024 0.00009 -0.00002 -0.00022 0.00005 0.00005 0.00001 -0.00015 0.00027 0.00024 -0.00012 -0.00033 0.00010 0.00011 0.00018 -0.00001 -0.00009 -0.00007 -0.00013 0.00006 0.00000 -0.00006 -0.00011 0.00003 0.00012 -0.00001 0.00001 -0.00005 0.00026 0.00015 -0.00041 -0.00045 -0.00006 -0.00008 0.00037 0.00014 0.00012 -0.00016 0.00007 0.00009 0.00002 0.00003 -0.00005 -0.00003 0.00006 -0.00004 0.00000 -0.00005 0.00004 -0.00003 -0.00001 0.00004 0.00009 0.00017 -0.00027 0.00016 0.00025 -0.00019 -0.00015 -0.00011 -0.00048 -0.00043 -0.00007 0.00010 -0.00011 0.00003 0.00020 -0.00001 -0.00004 0.00013 -0.00008 -0.00074 -0.00082 -0.00076 -0.00083 -0.00091 -0.00084 -0.00092 -0.00100 -0.00094 -0.00006 0.00001 0.00007 0.00014 0.00019 0.00025 0.00154 0.00106 0.00162 0.00114 0.00204 0.00156 0.00016 0.00022 0.00018 0.00039 0.00046 0.00042 0.00014 0.00021 0.00017 0.00008 0.00004 0.00002 -0.00002 -0.00019 0.00000 -0.00011 0.00008 0.00102 0.00088 0.00083 0.00099 0.00084 0.00079 0.00093 0.00079 0.00074 -0.00216 -0.00228 -0.00186 -0.00166 -0.00179 -0.00136 -0.00004 -0.00008 0.00001 -0.00003 0.00024 0.00008 0.00005 -0.00010 0.00012 0.00000 0.00016 0.00004 -0.00025 -0.00013 -0.00009 0.00003 0.00014 0.00002 0.00001 0.00007 0.00022 0.00027 -0.00017 -0.00014 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-0.00014 0.00000 0.00009 -0.00009 -0.00002 -0.00011 0.00013 0.00001 -0.00011 0.00010 -0.00015 -0.00008 -0.00031 -0.00027 -0.00020 -0.00043 0.00013 -0.00030 0.00020 -0.00023 0.00019 0.00038 -0.00006 0.00006 0.00025 -0.00019 0.00007 0.00026 -0.00018 -0.00192 -0.00190 -0.00194 -0.00191 -0.00189 -0.00193 -0.00199 -0.00196 -0.00201 0.00002 0.00001 0.00015 0.00014 0.00025 0.00024 0.00292 0.00243 0.00292 0.00242 0.00340 0.00291 0.00053 0.00063 0.00056 0.00066 0.00075 0.00069 0.00050 0.00059 0.00053 -0.00015 0.00024 -0.00013 0.00026 0.00016 -0.00011 0.00014 -0.00013 0.00214 0.00237 0.00182 0.00201 0.00224 0.00169 0.00202 0.00226 0.00170 -0.00403 -0.00457 -0.00354 -0.00352 -0.00406 -0.00303 0.00013 0.00029 -0.00034 -0.00018 -0.00045 -0.00014 -0.00018 0.00014 0.00002 0.00015 -0.00013 -0.00001 0.00037 0.00025 0.00006 -0.00007 2.38180 2.80566 2.67682 1.93792 2.97321 2.92237 2.89094 2.09917 2.93577 2.09530 2.91593 2.09587 2.09160 2.69106 2.65036 2.93706 2.08932 2.09174 2.87026 2.09884 2.08535 2.66687 2.68554 2.07289 2.67782 2.07002 2.67511 2.06950 2.07164 1.88290 2.01242 2.06983 2.00113 1.76936 1.86878 2.04765 1.88864 1.87692 1.80975 1.93100 1.94045 1.99546 1.92843 1.86045 1.97102 1.90585 1.90213 1.90094 1.92445 1.85584 1.89260 2.28575 2.10189 1.92559 1.92551 1.92053 1.90873 1.91189 1.87076 2.09218 2.14688 2.04413 1.91859 1.89600 1.96293 1.90206 1.89969 1.88348 1.92660 2.24335 2.11285 2.08005 2.10792 2.09521 2.06000 2.11654 2.10663 2.09379 2.09575 2.09364 2.11771 2.07934 2.08613 0.47710 -1.66996 2.54945 2.83565 0.68859 -1.37518 -0.28259 2.88896 -2.61121 0.56035 -2.69875 -0.59476 1.50382 -0.47503 1.62897 -2.55564 1.48922 -2.68997 -0.59139 0.79332 -1.32435 2.93837 -1.27978 2.88573 0.86528 2.87747 0.75979 -1.26067 0.32562 -2.90015 2.51873 -0.70704 -1.63246 1.42495 -0.44387 2.69540 -2.47905 0.66021 1.66806 -1.47586 -1.02160 -3.13253 1.09001 1.09885 -1.01208 -3.07272 3.12900 1.01807 -1.04257 -0.04482 3.06941 -3.11271 0.00152 -3.05967 0.08483 -0.01071 3.13379 1.04355 -1.03626 -3.11998 -3.11872 1.08465 -0.99907 -1.07321 3.13016 1.04645 2.25803 -1.94906 0.10097 -0.88116 1.19494 -3.03821 3.11564 -0.03219 0.00684 -3.14100 0.01148 -3.13201 -3.13301 0.00669 -0.00603 3.13273 -3.14141 -0.00265 -0.00309 3.14135 3.14039 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.007933 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.503882e-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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 8 4 10 23 4 5 6 15 8 16 7 17 18 10 11 9 19 20 9 21 22 12 13 24 14 25 14 26 27 1.2605 1.4848 1.4165 1.0255 1.5731 1.5464 1.5299 1.1109 1.5536 1.1088 1.543 1.1091 1.1068 1.4241 1.4025 1.5541 1.1056 1.1069 1.5188 1.1107 1.1035 1.4113 1.4211 1.0969 1.417 1.0954 1.4156 1.0951 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 10 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 7 7 17 3 3 10 5 5 5 9 9 19 1 1 4 7 7 7 8 8 21 2 2 6 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 23 23 5 6 15 6 15 15 3 8 16 8 16 16 7 17 18 17 18 18 10 11 11 9 19 20 19 20 20 4 9 9 8 21 22 21 22 22 6 12 12 13 24 24 14 25 25 14 26 26 13 27 27 107.878 115.3044 118.5992 114.6442 101.3779 107.0862 117.3331 108.2043 107.5347 103.6947 110.6237 111.1599 114.3393 110.505 106.6033 112.9227 109.1909 108.9838 108.9249 110.2684 106.3325 108.4387 130.966 120.4267 110.3315 110.3278 110.0306 109.3626 109.5437 107.1856 119.8512 122.9841 117.1646 109.9881 108.6393 112.4687 108.958 108.8242 107.8856 110.382 128.5371 121.0583 119.1798 120.7653 120.0547 118.0292 121.2635 120.7063 119.9667 120.0839 119.9493 121.3349 119.1438 119.521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 23 23 23 4 4 23 23 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 5 5 15 15 2 2 3 3 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 5 5 5 19 19 19 20 20 20 1 1 1 4 4 4 2 2 6 6 6 6 24 24 10 10 25 25 11 11 26 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 8 16 3 8 16 6 12 6 12 2 8 16 2 8 16 2 8 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 9 1 9 1 9 9 19 20 9 19 20 9 19 20 2 12 2 12 13 24 13 24 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27.3446 -95.6768 146.0904 162.4865 39.4651 -78.7677 -16.1988 165.5425 -149.6225 32.1188 -154.6382 -34.0992 86.1658 -27.2204 93.3187 -146.4163 85.3221 -154.1389 -33.8739 45.5639 -75.7713 168.4677 -73.2164 165.4485 49.6874 164.9807 43.6456 -72.1155 18.6553 -166.1669 144.3037 -40.5185 -93.5475 81.6302 -25.5988 154.2958 -142.2062 37.6885 95.3777 -84.7276 -58.564 -179.5164 62.4208 62.9217 -58.0307 -176.0936 179.2501 58.2977 -59.7651 -2.5594 175.8507 -178.3377 0.0724 -175.3155 4.8672 -0.6222 179.5605 59.6686 -59.5093 -178.8659 -178.8047 62.0174 -57.3392 -61.6062 179.2159 59.8593 129.6061 -111.411 5.988 -50.285 68.6979 -173.9031 178.5056 -1.8609 0.4111 -179.9554 0.6837 -179.443 -179.4977 0.3756 -0.3467 179.4839 -179.9823 -0.1517 -0.1984 179.9716 179.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:13,14,7,11,5,12,9,6,3,10,8,4,2,1/CRV:1.3,2.3,4.3,6.3,8.3,10.3,11.3,14.1/rA:27O1NCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7s8;s2s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758215 0.000000 3.693871 2.435334 0.000000 2.381738 1.503943 1.567957 0.000000 4.143527 3.771434 1.529976 2.614328 0.000000 4.178001 2.353166 1.511903 2.407753 2.574677 0.000000 3.516866 4.082698 2.551950 2.974034 1.529675 3.279480 0.000000 1.211859 2.490616 2.630305 1.538060 2.955061 3.377916 2.491354 0.000000 2.382859 3.818741 3.016367 2.613636 2.513864 3.947304 1.529828 1.505996 0.000000 3.692211 1.430338 2.395760 2.356567 3.674395 1.427160 4.066172 3.278077 4.299758 0.000000 5.407093 3.649395 2.629824 3.769925 3.219896 1.381548 3.930744 4.610907 4.939706 2.434074 0.000000 4.648419 2.531498 3.722554 3.709597 4.910137 2.458715 5.194947 4.465568 5.494423 1.391498 2.846602 0.000000 6.095299 4.191282 3.864983 4.727268 4.571402 2.401020 5.082049 5.513454 6.005044 2.774893 1.409102 2.440695 0.000000 5.777399 3.760916 4.277869 4.699132 5.253018 2.786960 5.608230 5.450964 6.233748 2.392098 2.437698 1.405328 1.394455 0.000000 4.524241 2.932128 1.122373 2.184161 2.158701 2.135250 3.479683 3.488099 3.892203 2.976477 3.045585 4.232862 4.271963 4.736563 0.000000 2.860058 2.133672 2.221081 1.118952 3.180621 3.287924 3.711922 2.159887 3.136826 3.223355 4.628267 4.540208 5.621888 5.581452 2.336552 0.000000 4.572941 4.375718 2.166235 3.027971 1.108479 3.484318 2.170241 3.366430 2.776918 4.520534 4.169326 5.826943 5.555298 6.239537 2.355553 3.222425 0.000000 5.120996 4.482175 2.165746 3.541022 1.108908 2.727171 2.170907 3.970125 3.476102 4.057685 2.863796 5.124026 4.229472 5.167649 2.587897 4.148347 1.765784 0.000000 4.408852 5.188152 3.506534 4.032345 2.177390 4.236079 1.106876 3.452252 2.172521 5.127791 4.677570 6.207468 5.835461 6.495092 4.309056 4.666797 2.507641 2.489726 0.000000 3.569996 3.986545 2.824609 3.245005 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13246 0.85920 0.97478 0.84096 1.14591 1.12693 1.13077 0.38628 0.22665 0.35241 1.15932 0.83093 0.83113 0.80003 0.92455 0.96830 1.16258 0.14222 0.16515 0.40933 1.17428 0.81402 0.71970 0.61509 0.86628 0.85413 0.91785 0.05828 0.04444 0.15465 1.17437 0.81399 0.73013 0.63176 0.83825 0.83704 0.91856 0.06907 0.07613 0.17144 1.17426 0.81422 0.72217 0.64306 0.90402 0.88905 0.87827 0.16685 0.16077 0.09034 1.17431 0.81391 0.75117 0.37403 0.89026 0.91258 0.81915 -0.01445 -0.17018 0.15664 1.17426 0.81427 0.72217 0.63132 0.89560 0.88327 0.89071 0.14744 0.12318 0.12567 1.17462 0.81379 0.79804 0.33205 0.80086 0.88276 0.78603 0.12218 0.03778 0.09174 1.17423 0.81416 0.72538 0.64576 0.89301 0.88213 0.92287 0.14322 0.08364 0.22945 1.17440 0.81387 0.76638 0.33272 0.87721 0.90037 0.79880 -0.01274 0.02297 0.13219 1.17433 0.81403 0.74954 0.54149 0.90033 0.94324 0.79617 0.08124 0.21020 0.22439 1.17428 0.81411 0.74523 0.53145 0.88928 0.94090 0.82481 0.07049 0.16903 0.23352 1.17434 0.81416 0.75012 0.51019 0.90168 0.92364 0.80704 0.11772 0.03794 0.23006 1.17440 0.81414 0.75609 0.51671 0.90855 0.92178 0.78574 0.13870 -0.02872 0.22793 0.50964 0.24881 0.50843 0.23213 0.51445 0.28417 0.51357 0.26588 0.51386 0.26685 0.51077 0.25743 0.50634 0.26705 0.50664 0.24483 0.49289 0.20795 0.52100 0.24305 0.51883 0.23916 0.52021 0.25402 0.51930 0.25504 -1.2053 -2.6533 0.4540 2.9494 -78.9242 -81.0943 -84.3701 7.0280 -5.6598 0.4820 2.5386 0.3686 -2.9072 7.0280 -5.6598 0.4820 11.0993 2.1886 -0.3680 23.3594 -12.2098 -7.4252 -7.7796 -2.0623 -0.2456 -9.2751 -2068.2662 -866.5191 -336.5548 39.7978 -58.4805 24.6516 -1.5083 11.5646 -12.5590 -521.7517 -420.7295 -222.2955 16.1186 -18.8668 0.6531 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,7,11,5,12,9,6,3,10,8,4,2,1/CRV:1.3,2.3,4.3,6.3,8.3,10.3,11.3,14.1/rA:27O1NCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7s8;s2s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774484 0.000000 3.705540 2.405271 0.000000 2.439657 1.484822 1.573101 0.000000 4.193364 3.784586 1.546381 2.625767 0.000000 4.039292 2.332290 1.529892 2.400998 2.627629 0.000000 3.564610 4.159101 2.575083 3.012896 1.543050 3.297434 0.000000 1.260459 2.498696 2.627336 1.553614 2.975510 3.290190 2.517033 0.000000 2.445383 3.848904 3.032824 2.622025 2.542139 3.919826 1.554058 1.518795 0.000000 3.572895 1.416513 2.397232 2.345757 3.736921 1.424068 4.158518 3.225692 4.320348 0.000000 5.215640 3.652479 2.668525 3.779900 3.283101 1.402499 3.910725 4.502259 4.888054 2.453148 0.000000 4.484112 2.547382 3.743902 3.715900 5.001653 2.468475 5.314180 4.412259 5.528747 1.411275 2.862435 0.000000 5.874066 4.219185 3.915485 4.751071 4.662757 2.435158 5.111015 5.411983 5.976961 2.816618 1.421100 2.469458 0.000000 5.557978 3.784529 4.318324 4.714634 5.355813 2.812028 5.694927 5.365129 6.237900 2.424679 2.456264 1.417001 1.415624 0.000000 4.564043 2.833017 1.110915 2.176165 2.167670 2.144484 3.500408 3.505299 3.926462 2.912657 3.109370 4.186777 4.322453 4.740106 0.000000 2.963273 2.150022 2.219447 1.108762 3.106704 3.323510 3.646393 2.151163 3.043732 3.253045 4.689583 4.594450 5.704845 5.654970 2.368401 0.000000 4.640634 4.331722 2.179215 2.999065 1.109108 3.539804 2.172841 3.381035 2.792716 4.544953 4.270203 5.883535 5.669162 6.334133 2.389506 3.085865 0.000000 5.153418 4.506340 2.174820 3.555001 1.106805 2.812174 2.188443 3.985736 3.508641 4.149428 2.977699 5.256129 4.376348 5.324152 2.570772 4.084504 1.773569 0.000000 4.459935 5.256673 3.529095 4.053671 2.188306 4.279048 1.105611 3.471986 2.185585 5.235169 4.698457 6.356132 5.910196 6.625429 4.328525 4.561189 2.500684 2.521932 0.000000 3.575988 4.124668 2.848084 3.313251 2.185477 3.019595 1.106907 2.771296 2.188891 3.829334 3.404533 4.772803 4.421664 5.001344 3.889265 4.181529 3.092956 2.527433 1.780677 0.000000 3.100940 4.340281 3.368944 2.943079 2.763121 4.557463 2.179947 2.153262 1.110720 5.000886 5.586811 6.306531 6.778035 7.073881 4.022403 2.961846 2.551574 3.774297 2.518715 3.096244 0.000000 2.563458 4.593323 4.055291 3.542713 3.520490 4.746658 2.223459 2.146199 1.103547 5.033116 5.619125 6.102653 6.587493 6.788762 5.000838 3.986743 3.800893 4.378641 2.542944 2.562025 1.790085 0.000000 2.437186 1.025500 3.341813 2.134952 4.600133 3.231514 4.724821 2.644826 4.141789 2.109231 4.484564 2.848001 4.874875 4.211542 3.819673 2.636916 5.119689 5.391608 5.811673 4.639734 4.661106 4.701542 0.000000 5.860472 4.510069 2.975544 4.343110 3.116612 2.178099 3.839851 4.999343 5.075935 3.452406 1.096920 3.959327 2.187274 3.450136 3.319586 5.169783 4.044161 2.460856 4.413120 3.421690 5.689385 5.817901 5.393790 0.000000 4.665219 2.867618 4.583941 4.241310 5.901443 3.466665 6.128760 4.850999 6.123493 2.190029 3.957843 1.095414 3.461875 2.189304 4.989301 5.014156 6.727092 6.257908 7.196066 5.605454 6.887027 6.617492 2.806718 5.054725 0.000000 6.873096 5.313395 4.837354 5.790576 5.397491 3.429413 5.822970 6.398715 6.833382 3.911692 2.186107 3.456606 1.095129 2.179727 5.196841 6.739471 6.402724 4.927703 6.498182 5.077514 7.644697 7.398994 5.961833 2.519428 4.359976 0.000000 6.394241 4.702481 5.412601 5.741091 6.437500 3.908251 6.714983 6.331540 7.236633 3.418690 3.446750 2.173178 2.176039 1.096260 5.808334 6.668543 7.426314 6.368906 7.622804 5.954486 8.107794 7.716288 4.991988 4.351844 2.510293 2.502528 0.000000 1.2275437 0.5862097 0.4704258 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 31209 LenC2= 5818 LenP2D= 20402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.91D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.003500719238 -594.036648219890 -0.033147500652 -594.192928820899 -0.156280601009 -594.227363334803 -0.034434513904 -594.257102996244 -0.029739661441 -594.257664980221 -0.000561983977 -594.257762304216 -0.000097323995 -594.257783182772 -0.000020878556 -594.257784002606 -0.000000819834 -594.257975965852 -0.000191963246 -594.257976300393 -0.000000334541 -594.257976196930 0.000000103463 -594.257976416679 -0.000000219748 -594.257976421267 -0.000000004588 -594.257976421817 -0.000000000550 -594.257976421908 -0.000000000091 -594.257976421914 -0.000000000006 -594.257976421926 -0.000000000012 -594.257976422 18 5.917431208092e+02 -3.142648747104e+03 1.076850693389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74208288e-01 -1.04390339e+00 1.78627286e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007051539 0.069382917 -0.029615835 0.002886474 -0.012142419 -0.006994989 0.002897230 0.000743840 0.016541510 0.005343472 0.004908430 0.012623937 -0.001581718 -0.011455843 0.002727416 -0.007501904 0.017960363 -0.000800818 0.001929457 -0.009174610 -0.005356106 0.002762886 -0.054020871 0.024252977 -0.011940344 -0.002263057 -0.009229119 -0.015955321 -0.001389601 0.011634249 0.003801155 -0.007030026 -0.001893213 0.004316794 0.004730928 -0.001388024 0.006278274 -0.012386628 -0.001838864 0.007462240 0.008305247 -0.004609382 -0.001490381 0.001557581 -0.006221924 -0.000827068 -0.003089745 -0.006854484 -0.001823508 0.000323909 -0.000934989 0.000041677 0.001230853 0.000947695 -0.000223835 0.000283139 0.000826887 -0.000585927 0.000837315 0.001322657 0.001981980 -0.002048846 0.003042903 0.002636779 0.003175761 0.003430687 -0.002008282 0.003377637 0.001925357 -0.000983731 -0.006357143 0.000410876 0.001217163 0.006753603 -0.000395084 0.004573595 -0.003198968 -0.001648085 0.003844380 0.000986236 -0.001906235 0.069382917 0.012165015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.266248956832 -594.266285332484 -0.000036375653 -594.266282181504 0.000003150981 -594.266286128903 -0.000003947399 -594.266286191552 -0.000000062649 -594.266286210622 -0.000000019070 -594.266286213114 -0.000000002492 -594.266286213174 -0.000000000060 -594.266286213190 -0.000000000016 -594.266286213178 0.000000000012 -594.266286213 10 5.912426482535e+02 -3.133307442791e+03 1.072520735785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766852 -14.005677 -9.994805 -9.950335 -9.934352 -9.923912 -9.913731 -9.910826 -9.909908 -9.901822 -9.900650 -9.898929 -9.895755 -9.892077 -0.962460 -0.867871 -0.759674 -0.757210 -0.701969 -0.670859 -0.656006 -0.648322 -0.573152 -0.563091 -0.533998 -0.513174 -0.489828 -0.467797 -0.435235 -0.431674 -0.426376 -0.407566 -0.397603 -0.388775 -0.378469 -0.372095 -0.363454 -0.360909 -0.338299 -0.329824 -0.319908 -0.314459 -0.309505 -0.298558 -0.291202 -0.283928 -0.257695 -0.215630 -0.209881 -0.165723 -0.075791 -0.030117 -0.015724 0.063766 0.081417 0.088858 0.098088 0.103800 0.110724 0.117071 0.121003 0.131300 0.132183 0.141420 0.148900 0.154499 0.157258 0.164022 0.180084 0.187591 0.199440 0.209580 0.213570 0.216884 0.227411 0.229689 0.236021 0.247340 0.248504 0.263514 0.275047 0.287431 0.288275 0.298652 0.322764 0.335414 0.336501 0.350878 0.355971 0.363404 0.369434 0.375015 0.387119 0.391832 0.398173 0.399946 0.414673 0.422785 0.431748 0.440030 0.448159 0.454393 0.463045 0.473556 0.481070 0.492637 0.501268 0.515254 0.527881 0.546114 0.563494 0.595262 0.611970 0.622603 0.631865 0.643515 0.670566 0.688117 0.704598 0.732193 0.756660 0.793297 0.820859 0.830253 0.848341 0.864788 0.886322 0.911477 0.931188 0.936672 0.960042 0.984787 0.991543 1.011383 1.024165 1.031907 1.076272 1.116421 1.127325 1.133684 1.144236 1.161093 1.184832 1.217128 1.251540 1.294683 1.338642 1.358952 1.441989 1.470443 1.570339 1.662503 22.320480 22.424206 22.535898 22.567184 22.591664 22.603318 22.633241 22.653528 22.671462 22.687372 22.701325 22.795246 31.545221 41.527699 29.117037 22.046611 15.956025 15.957352 15.954262 15.957524 15.955688 15.958270 15.957706 15.953163 15.955245 15.956547 15.955132 15.956331 2.608808 1.757125 1.491129 1.465849 1.524561 1.633385 1.590134 1.621025 1.477634 1.403106 1.525918 1.482695 1.220838 1.289335 1.246870 1.205911 1.324996 1.426956 1.320623 1.188453 1.323618 1.421541 1.473664 1.604832 1.339901 1.472499 1.193662 1.375728 1.363807 1.334996 1.566088 1.399024 1.345420 1.241984 2.157056 1.565258 2.016342 1.406127 1.523587 1.388910 1.235297 1.187816 1.206027 1.379684 1.359775 1.334501 1.331034 1.295537 1.144218 1.145810 1.297899 1.351391 1.463157 1.390453 1.608621 1.361464 1.440384 1.336482 1.557732 1.358260 1.195494 1.581296 1.262148 1.094976 1.659274 1.228864 1.340827 1.536056 1.383374 1.530524 1.673663 1.675554 1.641771 1.715545 1.614249 1.980919 2.030021 1.889092 1.790820 1.811932 1.660633 2.439917 1.936318 1.966022 2.182428 2.176806 2.104418 2.240366 1.770848 2.272034 2.294481 1.778188 2.565311 1.956230 2.205202 2.288558 2.145155 1.812082 1.999132 1.841327 3.445546 2.180531 1.962561 2.087831 1.889847 2.841352 2.304584 2.225563 2.545764 2.586100 2.587458 2.906553 2.591900 2.852370 2.949803 2.886980 3.018173 3.020634 2.883672 3.025490 3.037138 3.015427 2.750818 2.673071 2.731424 2.776498 2.744593 2.622338 2.955808 2.617315 2.840670 2.771956 2.786064 2.753246 3.321267 2.896346 3.713009 5.066501 57.411608 57.417772 57.409003 57.407696 57.404214 57.410600 57.393462 57.376134 57.396618 57.393385 57.390369 57.383536 80.071268 105.844394 5.912426482535D+02 PT1186.100S 2018-03-15T21:41:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.176358 -0.393524 -0.218726 -0.260737 -0.443001 0.292590 -0.407889 0.160161 -0.513832 0.193838 -0.434968 -0.393093 -0.266894 -0.215305 0.241556 0.259446 0.201388 0.220550 0.219294 0.231800 0.226608 0.248532 0.299160 0.235956 0.242017 0.225770 0.225661 0.00000 -9.92391 -9.91373 -9.91083 -9.90991 -9.90182 -9.90065 -9.89893 -9.89576 -9.89208 -0.96246 -0.86787 -0.75967 -0.75721 -0.70197 -0.67086 -0.65601 -0.64832 -0.57315 -0.56309 -0.53400 -0.51317 -0.48983 -0.46780 -0.43524 -0.43167 -0.42638 -0.40757 -0.39760 -0.38877 -0.37847 -0.37210 -0.36345 -0.36091 -0.33830 -0.32982 -0.31991 -0.31446 -0.30950 -0.29856 -0.29120 -0.28393 -0.25769 -0.21563 -0.20988 -0.16572 -0.07579 -0.03012 -0.01572 0.06377 0.08142 0.08886 0.09809 0.10380 0.11072 0.11707 0.12100 0.13130 0.13218 0.14142 0.14890 0.15450 0.15726 0.16402 0.18008 0.18759 0.19944 0.20958 0.21357 0.21688 0.22741 0.22969 0.23602 0.24734 0.24850 0.26351 0.27505 0.28743 0.28828 0.29865 0.32276 0.33541 0.33650 0.35088 0.35597 0.36340 0.36943 0.37502 0.38712 0.39183 0.39817 0.39995 0.41467 0.42279 0.43175 0.44003 0.44816 0.45439 0.46304 0.47356 0.48107 0.49264 0.50127 0.51525 0.52788 0.54611 0.56349 0.59526 0.61197 0.62260 0.63186 0.64352 0.67057 0.68812 0.70460 0.73219 0.75666 0.79330 0.82086 0.83025 0.84834 0.86479 0.88632 0.91148 0.93119 0.93667 0.96004 0.98479 0.99154 1.01138 1.02416 1.03191 1.07627 1.11642 1.12732 1.13368 1.14424 1.16109 1.18483 1.21713 1.25154 1.29468 1.33864 1.35895 1.44199 1.47044 1.57034 1.66250 22.32048 22.42421 22.53590 22.56718 22.59166 22.60332 22.63324 22.65353 22.67146 22.68737 22.70132 22.79525 31.54522 41.52770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76685 -14.00568 -9.99480 -9.95033 -9.93435 -9.92391 -9.91373 -9.91083 -9.90991 -9.90182 -9.90065 -9.89893 -9.89576 -9.89208 -0.96246 -0.86787 -0.75967 -0.75721 -0.70197 -0.67086 -0.65601 -0.64832 -0.57315 -0.56309 -0.53400 -0.51317 -0.48983 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1.44199 1.47044 1.57034 1.66250 22.32048 22.42421 22.53590 22.56718 22.59166 22.60332 22.63324 22.65353 22.67146 22.68737 22.70132 22.79525 31.54522 41.52770 0.58055 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11814 0.02324 -0.00837 -0.01914 0.01495 0.02421 -0.00545 -0.01790 0.01282 -0.01275 0.01066 0.02082 -0.02134 -0.00093 -0.02339 -0.02100 -0.00875 0.03430 -0.00520 -0.00337 0.00360 0.01107 -0.02526 0.02716 0.00482 0.00604 -0.00381 0.00369 0.00275 -0.00158 0.00253 -0.00114 -0.00201 0.00084 0.00115 -0.00215 0.00013 0.00019 0.00256 0.01899 -0.01637 -0.00764 -0.00609 -0.00278 0.00531 0.01198 0.00054 0.00067 -0.00330 0.00842 0.00870 -0.00833 -0.01147 0.00169 -0.00968 0.01204 0.01761 -0.00200 0.00055 0.01226 -0.00115 -0.01017 -0.02802 -0.00704 0.01261 -0.00575 -0.00852 0.02155 0.01743 0.00870 -0.01218 0.00111 0.01514 -0.00645 -0.00865 0.00242 -0.00003 -0.00194 0.00428 -0.00322 -0.01258 0.00074 0.00114 0.00244 -0.00630 0.00282 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0.85914 0.97826 0.86239 1.13564 1.09093 1.13708 0.39816 0.25606 0.35752 1.15923 0.83103 0.82451 0.78326 0.92882 0.96656 1.18598 0.12748 0.15259 0.43396 1.17431 0.81403 0.72020 0.62078 0.85846 0.84653 0.92033 0.06400 0.04616 0.15160 1.17437 0.81401 0.73014 0.62937 0.84263 0.83855 0.91289 0.07806 0.06859 0.16238 1.17428 0.81423 0.72168 0.65027 0.89917 0.88846 0.87382 0.16166 0.16218 0.09253 1.17432 0.81394 0.74836 0.40223 0.88025 0.90801 0.82166 0.00353 -0.17089 0.15254 1.17429 0.81427 0.72255 0.63960 0.89739 0.87068 0.88808 0.15896 0.11320 0.12423 1.17472 0.81380 0.79740 0.35987 0.77773 0.85095 0.79535 0.12739 0.04433 0.08472 1.17426 0.81417 0.72529 0.65595 0.88747 0.86810 0.92922 0.14081 0.07901 0.22470 1.17440 0.81390 0.76565 0.32935 0.87659 0.90533 0.79352 -0.03123 0.01631 0.13330 1.17437 0.81405 0.74858 0.56206 0.88921 0.93500 0.79329 0.08298 0.20466 0.22661 1.17431 0.81415 0.74388 0.54569 0.88168 0.93283 0.82110 0.07552 0.16514 0.23446 1.17438 0.81419 0.74954 0.52407 0.89302 0.91306 0.80670 0.11594 0.03862 0.23781 1.17443 0.81416 0.75611 0.52795 0.90085 0.91300 0.78268 0.13941 -0.02468 0.22551 0.51330 0.23951 0.51274 0.22896 0.51380 0.28793 0.51365 0.26763 0.51401 0.26816 0.51151 0.25407 0.50616 0.27809 0.50874 0.24222 0.49175 0.20934 0.51685 0.25496 0.51455 0.25259 0.51623 0.26169 0.51634 0.26250 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.207731 -0.393447 -0.216393 -0.250981 -0.438295 0.266054 -0.403260 0.173737 -0.498959 0.222882 -0.430827 -0.388766 -0.267322 -0.209408 0.247190 0.258304 0.198265 0.218723 0.217828 0.234418 0.215749 0.249046 0.298913 0.228184 0.232859 0.222075 0.221164 0.00000 -5.79723476e-01 -9.79819462e-01 4.02447072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4735 -2.4905 1.0229 3.0692 -77.8792 -79.9491 -85.4988 6.7156 -6.3966 2.4889 3.2298 1.1599 -4.3897 6.7156 -6.3966 2.4889 3.3306 5.9524 4.1296 19.8808 -7.8174 -6.5230 -7.3370 -4.0751 5.3457 -9.1921 -2032.7024 -865.0481 -367.6280 6.5755 -63.5706 -2.5849 13.7559 8.5653 -10.4963 -509.3997 -420.6612 -231.2490 19.9494 -22.1200 -6.4218 0 -594.2662862 3.789E-9 4.097E-5 2.4012864,0.8623717,-3.263658,4.9928755,-4.7556963,1.8504017 C01 [X(C12H13N1O1)] -0.5797235 -0.9798195 0.4024471 @ 0.000022970 0.000084731 -0.000042681 0.000108565 0.000007074 0.000009996 0.000115251 0.000044470 0.000099158 -0.000045539 0.000021548 -0.000036180 -0.000050690 -0.000076128 -0.000024620 -0.000017610 0.000045603 -0.000020363 0.000076199 0.000009524 0.000005413 0.000061978 -0.000039140 0.000072631 -0.000181401 0.000007592 -0.000017530 -0.000054228 -0.000059827 0.000047748 -0.000008678 -0.000025243 -0.000018860 0.000000420 0.000009195 -0.000025683 0.000009742 -0.000008934 0.000006067 -0.000008162 -0.000001570 -0.000009132 -0.000021553 0.000018464 -0.000055062 -0.000034989 -0.000009258 0.000008327 0.000010187 0.000005108 -0.000013017 0.000008485 0.000000939 -0.000021432 -0.000012714 -0.000002911 0.000008075 -0.000006107 0.000006213 0.000015270 0.000047475 -0.000004661 0.000030496 0.000007653 -0.000008707 0.000020896 -0.000034491 -0.000007726 -0.000005649 0.000016094 -0.000002100 -0.000013611 0.000009681 -0.000012687 0.000000268 -0.000012925 -0.000011210 -0.000010949 -0.000005615 0.000009644 -0.000009575 174.13449999999995 AuxInfo=1/0/N:13,14,7,11,5,12,9,6,3,10,8,4,2,1/CRV:1.3,2.3,4.3,6.3,8.3,10.3,11.3,14.1/rA:27O1NCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7s8;s2s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000271457 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,7,11,5,12,9,6,3,10,8,4,2,1/CRV:1.3,2.3,4.3,6.3,8.3,10.3,11.3,14.1/rA:27O1NCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7s8;s2s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11338.inp" -scrdir="/scratch/" chk=000271457-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 000271457 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000227 0.000056 0.021770 0.006430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.574669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.2777352204 166 388 166 50 50 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 27 27 27 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,7,11,5,12,9,6,3,10,8,4,2,1/CRV:1.3,2.3,4.3,6.3,8.3,10.3,11.3,14.1/rA:27O1NCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7s8;s2s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774484 0.000000 3.705540 2.405271 0.000000 2.439657 1.484823 1.573101 0.000000 4.193365 3.784587 1.546380 2.625767 0.000000 4.039293 2.332291 1.529892 2.400998 2.627629 0.000000 3.564610 4.159101 2.575082 3.012895 1.543051 3.297434 0.000000 1.260460 2.498696 2.627335 1.553613 2.975510 3.290190 2.517033 0.000000 2.445383 3.848905 3.032823 2.622024 2.542139 3.919826 1.554058 1.518795 0.000000 3.572895 1.416513 2.397233 2.345757 3.736921 1.424069 4.158518 3.225692 4.320348 0.000000 5.215641 3.652479 2.668525 3.779901 3.283101 1.402499 3.910725 4.502259 4.888055 2.453149 0.000000 4.484112 2.547382 3.743902 3.715900 5.001653 2.468475 5.314180 4.412259 5.528747 1.411275 2.862435 0.000000 5.874067 4.219186 3.915485 4.751071 4.662757 2.435158 5.111015 5.411983 5.976961 2.816618 1.421100 2.469458 0.000000 5.557979 3.784529 4.318325 4.714635 5.355813 2.812029 5.694927 5.365129 6.237900 2.424679 2.456264 1.417002 1.415623 0.000000 4.564044 2.833017 1.110915 2.176165 2.167670 2.144483 3.500408 3.505299 3.926462 2.912657 3.109371 4.186777 4.322453 4.740106 0.000000 2.963273 2.150022 2.219447 1.108762 3.106705 3.323510 3.646394 2.151164 3.043732 3.253045 4.689584 4.594450 5.704845 5.654971 2.368402 0.000000 4.640634 4.331722 2.179215 2.999064 1.109109 3.539804 2.172842 3.381035 2.792716 4.544953 4.270204 5.883535 5.669163 6.334133 2.389506 3.085865 0.000000 5.153418 4.506340 2.174819 3.555000 1.106804 2.812173 2.188443 3.985735 3.508642 4.149428 2.977699 5.256129 4.376348 5.324152 2.570773 4.084505 1.773569 0.000000 4.459935 5.256673 3.529094 4.053670 2.188306 4.279048 1.105610 3.471985 2.185585 5.235168 4.698457 6.356131 5.910195 6.625428 4.328525 4.561189 2.500685 2.521932 0.000000 3.575989 4.124668 2.848083 3.313250 2.185477 3.019595 1.106907 2.771295 2.188891 3.829334 3.404533 4.772802 4.421664 5.001344 3.889265 4.181529 3.092956 2.527433 1.780676 0.000000 3.100940 4.340281 3.368944 2.943079 2.763122 4.557464 2.179947 2.153262 1.110721 5.000886 5.586812 6.306530 6.778036 7.073881 4.022404 2.961847 2.551574 3.774297 2.518716 3.096245 0.000000 2.563459 4.593324 4.055291 3.542713 3.520490 4.746658 2.223458 2.146200 1.103547 5.033116 5.619126 6.102654 6.587493 6.788763 5.000839 3.986744 3.800893 4.378641 2.542943 2.562026 1.790085 0.000000 2.437186 1.025500 3.341813 2.134953 4.600133 3.231515 4.724820 2.644826 4.141789 2.109230 4.484565 2.848001 4.874875 4.211543 3.819672 2.636916 5.119689 5.391608 5.811673 4.639734 4.661105 4.701543 0.000000 5.860472 4.510069 2.975544 4.343109 3.116612 2.178099 3.839851 4.999342 5.075935 3.452406 1.096920 3.959327 2.187275 3.450136 3.319586 5.169783 4.044162 2.460856 4.413119 3.421689 5.689385 5.817901 5.393790 0.000000 4.665219 2.867617 4.583941 4.241311 5.901443 3.466665 6.128759 4.850999 6.123493 2.190028 3.957843 1.095414 3.461875 2.189304 4.989300 5.014155 6.727092 6.257908 7.196065 5.605453 6.887027 6.617492 2.806718 5.054725 0.000000 6.873097 5.313395 4.837354 5.790576 5.397492 3.429414 5.822971 6.398715 6.833382 3.911692 2.186107 3.456607 1.095129 2.179727 5.196841 6.739472 6.402725 4.927703 6.498182 5.077514 7.644698 7.398995 5.961833 2.519429 4.359976 0.000000 6.394241 4.702480 5.412601 5.741091 6.437500 3.908251 6.714983 6.331539 7.236633 3.418690 3.446749 2.173178 2.176038 1.096259 5.808334 6.668543 7.426314 6.368906 7.622803 5.954485 8.107794 7.716288 4.991988 4.351844 2.510293 2.502528 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,7,11,5,12,9,6,3,10,8,4,2,1/CRV:1.3,2.3,4.3,6.3,8.3,10.3,11.3,14.1/rA:27O1NCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7s8;s2s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2275435 0.5862096 0.4704258 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= 31209 LenC2= 5818 LenP2D= 20402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.91D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.019691077319 -594.027122006131 -0.007430928812 -594.180768679447 -0.153646673316 -594.236218715835 -0.055450036388 -594.265050957510 -0.028832241675 -594.265949911059 -0.000898953549 -594.266127609293 -0.000177698234 -594.266153349878 -0.000025740585 -594.266154596574 -0.000001246696 -594.266303519852 -0.000148923277 -594.266303776609 -0.000000256757 -594.266303764249 0.000000012360 -594.266303969751 -0.000000205502 -594.266303986689 -0.000000016938 -594.266303988001 -0.000000001312 -594.266303988084 -0.000000000083 -594.266303988088 -0.000000000004 -594.266303988084 0.000000000005 -594.266303988 18 5.912425362359e+02 -3.133307104503e+03 1.072520529059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407241. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.90D-15 1.19D-09 XBig12= 2.61D+02 7.49D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 7.08D+01 1.23D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 2.89D-01 5.56D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 9.77D-05 8.23D-04. 51 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 1.19D-08 8.75D-06. 3 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 1.06D-12 9.58D-08. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 5.05D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.438 -0.455 136.901 17.102 -0.134 91.589 261.951 -9.101 285.380 52.880 1.143 166.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1323.500S 2018-03-15T21:47:39.000+01:00 -18.76685 -14.00568 -9.99481 -9.95033 -9.93436 -9.92392 -9.91373 -9.91082 -9.90991 -9.90183 -9.90066 -9.89894 -9.89576 -9.89208 -0.96246 -0.86787 -0.75968 -0.75721 -0.70197 -0.67086 -0.65601 -0.64832 -0.57315 -0.56309 -0.53400 -0.51318 -0.48983 -0.46780 -0.43523 -0.43167 -0.42638 -0.40757 -0.39760 -0.38878 -0.37847 -0.37210 -0.36345 -0.36091 -0.33830 -0.32982 -0.31991 -0.31446 -0.30950 -0.29856 -0.29120 -0.28393 -0.25770 -0.21564 -0.20988 -0.16573 -0.07579 -0.03013 -0.01573 0.06377 0.08142 0.08886 0.09809 0.10379 0.11072 0.11707 0.12100 0.13130 0.13219 0.14142 0.14890 0.15450 0.15726 0.16402 0.18008 0.18759 0.19944 0.20958 0.21357 0.21688 0.22741 0.22968 0.23602 0.24733 0.24850 0.26351 0.27504 0.28742 0.28826 0.29864 0.32277 0.33540 0.33649 0.35088 0.35596 0.36340 0.36943 0.37501 0.38711 0.39183 0.39816 0.39994 0.41467 0.42277 0.43174 0.44000 0.44815 0.45439 0.46303 0.47354 0.48107 0.49264 0.50126 0.51525 0.52789 0.54611 0.56348 0.59526 0.61197 0.62259 0.63186 0.64352 0.67058 0.68813 0.70458 0.73219 0.75665 0.79330 0.82085 0.83028 0.84834 0.86480 0.88632 0.91147 0.93118 0.93668 0.96003 0.98479 0.99154 1.01137 1.02417 1.03190 1.07626 1.11642 1.12732 1.13369 1.14424 1.16109 1.18482 1.21713 1.25154 1.29468 1.33864 1.35896 1.44199 1.47044 1.57033 1.66251 22.32047 22.42420 22.53589 22.56718 22.59166 22.60332 22.63324 22.65353 22.67146 22.68736 22.70132 22.79524 31.54522 41.52770 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.207731 -0.393405 -0.216567 -0.250835 -0.438122 0.265834 -0.403254 0.173690 -0.498975 0.222909 -0.430728 -0.388762 -0.267321 -0.209387 0.247238 0.258278 0.198218 0.218685 0.217814 0.234409 0.215748 0.249046 0.298910 0.228202 0.232858 0.222082 0.221164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.207731 -0.094495 0.030671 0.007443 -0.021219 0.265834 0.048968 0.173690 -0.034180 0.222909 -0.202526 -0.155904 -0.045239 0.011778 0.00000 6.23340144e-01 9.50662072e-01 4.06873575e-01 1.56437513e+02 -4.55418060e-01 1.36900514e+02 1.71024997e+01 -1.34087901e-01 9.15887200e+01 -13.4133 -0.0006 -0.0004 0.0004 11.7633 14.1425 62.2631 76.2122 125.9385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.1763 76.2022 125.9323 170.1582 240.3681 276.8892 309.0202 349.6918 412.1790 419.8194 450.5166 513.4844 517.1673 531.9794 542.1859 580.6014 620.1164 656.1151 691.5015 729.0155 741.6857 754.7120 820.6384 850.9090 858.0546 865.1878 871.2448 902.1692 928.2877 964.8553 967.6185 1018.7419 1026.6541 1039.3607 1074.6661 1078.4598 1100.7900 1111.0931 1148.8151 1164.7108 1168.5911 1199.2365 1221.9424 1248.2446 1260.5026 1278.9229 1284.5873 1299.9038 1308.2388 1313.1773 1338.6727 1358.4101 1372.1325 1421.5855 1444.0387 1457.0561 1467.4997 1470.3294 1481.3747 1602.6742 1622.4378 1623.8776 2949.1635 2969.6660 2978.4270 2988.3079 2995.9712 3035.2576 3057.1446 3072.7479 3117.2102 3127.5044 3145.2369 3162.6995 3503.4429 7.0509 3.6193 3.7173 3.0432 4.4348 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