Gaussian 09 GINC-KIMIK2064 CBGUSER 000256355 EM64L-G09RevD.01 24-Feb-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,7,8,15,14,11,12,10,5,6,9,13,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6s9;s6;s9;s1s3s4;s11s12;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s4;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2153.inp" -scrdir="/scratch/" chk=000256355.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 000256355 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 15 16 16 16 5 13 9 15 13 6 13 25 7 8 17 10 11 18 19 20 21 22 23 10 12 24 14 26 14 27 28 16 29 30 31 32 33 1.4882 1.3783 1.3712 1.4658 1.2117 1.428 1.4029 1.0261 1.5169 1.518 1.113 1.4037 1.4082 1.0958 1.101 1.0973 1.096 1.0983 1.0986 1.4066 1.4028 1.0854 1.3932 1.0932 1.3988 1.0819 1.0918 1.5156 1.1034 1.1034 1.0957 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 13 1 1 1 7 7 8 4 4 10 5 5 5 18 18 19 5 5 5 21 21 22 2 2 10 6 6 9 6 6 14 9 9 14 1 1 3 11 11 12 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 13 25 25 7 8 17 8 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 10 12 12 9 24 24 14 26 26 14 27 27 3 4 4 12 28 28 16 29 30 29 30 30 31 32 33 32 33 33 116.7724 118.3313 125.1056 117.6676 117.2251 108.0041 101.7946 106.8443 114.4649 112.0609 112.7496 116.794 122.1515 121.0545 111.6356 110.9544 111.825 107.4324 107.6551 107.1045 111.2406 111.28 111.5783 108.0699 107.8042 106.6586 112.5689 125.2816 122.1495 117.9713 122.8941 119.1346 119.1203 120.5036 120.3761 118.0932 121.9262 119.9806 124.0893 106.7844 129.1253 121.6112 119.1949 119.1939 103.0604 108.3252 108.3265 112.9138 112.9128 110.827 111.4211 111.2532 111.2546 108.1328 108.1343 106.439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 15 15 9 9 9 13 13 25 25 6 6 25 25 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 4 4 11 11 4 4 10 10 2 2 12 12 2 2 10 10 6 6 26 26 9 9 27 27 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 5 5 5 13 13 9 9 15 15 15 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 7 8 17 3 4 10 12 16 29 30 10 11 10 11 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 24 9 24 14 26 14 26 6 24 6 24 14 27 14 27 12 28 12 28 11 28 11 28 31 32 33 31 32 33 31 32 33 76.8423 -162.3129 -43.8902 2.2307 -178.1161 -179.9659 0.0359 179.9793 -60.1616 60.1207 179.8676 -0.1828 0.3518 -179.6986 -179.035 0.5948 0.4827 -179.8875 172.3514 -67.8465 51.6667 59.7698 179.572 -60.9148 -70.2311 49.571 169.0842 179.9686 59.4031 -59.6007 -63.806 175.6285 56.6247 65.8545 -54.7109 -173.7147 179.9373 -0.0596 -0.0128 179.9902 -179.9404 0.0815 0.0071 -179.971 -179.9907 0.0064 0.0076 -179.9953 -179.9986 -0.0092 0.0034 179.9928 0.0045 -179.992 179.9826 -0.0138 -0.0095 179.9869 -179.9991 -0.0027 179.9956 -59.2537 59.2422 63.3502 -175.8991 -57.4032 -63.3579 57.3928 175.8887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7205 LenP2D= 23183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.95D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00515 0.00533 0.00560 0.00821 0.01321 0.01482 0.01643 0.01802 0.01947 0.02011 0.02019 0.02037 0.02042 0.02070 0.02075 0.02082 0.02119 0.02145 0.04135 0.05122 0.05465 0.05558 0.05650 0.05701 0.05713 0.05773 0.05782 0.05856 0.06857 0.07648 0.10955 0.13472 0.15117 0.15972 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16043 0.16070 0.16235 0.16734 0.19283 0.21845 0.22137 0.23018 0.23244 0.23535 0.24677 0.24965 0.25019 0.26940 0.27463 0.30409 0.30673 0.30915 0.32220 0.33061 0.33311 0.33325 0.33562 0.33682 0.33759 0.33831 0.33892 0.33995 0.34052 0.34144 0.34170 0.34589 0.34639 0.35355 0.35645 0.35875 0.36263 0.40663 0.41433 0.42611 0.43496 0.44358 0.45007 0.46205 0.47679 0.48758 0.51147 0.52674 0.86450 RFO step: Lambda=-1.12162282D-07. 1 2 3 0.00124060 0.00000198 0.00000000 0.00000217 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 2.84255 2.66180 2.65396 2.78955 2.37582 2.68701 2.61927 1.93184 2.90154 2.89217 2.09019 2.67385 2.68790 2.08925 2.08411 2.08741 2.08814 2.08498 2.08690 2.67043 2.67890 2.07095 2.66144 2.06154 2.67159 2.06555 2.07091 2.88479 2.09663 2.09660 2.08861 2.08489 2.08488 2.02517 2.05532 2.23461 2.04814 2.00042 1.90398 1.83571 1.86591 1.99049 1.91825 1.94335 2.04176 2.14392 2.09751 1.91915 1.93136 1.92935 1.88784 1.89108 1.90410 1.91753 1.93453 1.93213 1.89348 1.89134 1.89379 2.00489 2.17583 2.10247 2.09724 2.12061 2.06533 2.06905 2.09362 2.12051 2.06662 2.12142 2.09515 2.17557 1.87618 2.23141 2.13347 2.07369 2.07602 1.86245 1.91054 1.91041 1.94238 1.94230 1.89539 1.92222 1.93063 1.93072 1.89421 1.89418 1.89090 1.43168 -2.70948 -0.64183 0.04096 -3.10797 -3.13981 0.00144 3.13922 -1.04008 1.03550 3.13902 -0.00248 0.00511 -3.13640 -3.12802 0.00593 0.00607 3.14002 3.11305 -1.08565 1.02580 1.06672 -3.13197 -1.02053 -1.12959 0.95490 3.06635 3.11355 1.02108 -1.08135 -1.08432 3.10640 1.00397 1.09872 -0.99374 -3.09617 -3.14133 -0.00054 0.00019 3.14097 -3.14147 0.00076 0.00021 -3.14074 3.14080 -0.00001 -0.00046 -3.14127 -3.14090 0.00052 0.00033 -3.14143 -0.00035 3.14139 3.14060 -0.00085 0.00008 3.14152 -3.14135 0.00009 3.14157 -1.04769 1.04762 1.05821 -3.13105 -1.03574 -1.05845 1.03548 3.13079 -0.00005 0.00005 0.00004 -0.00002 -0.00006 -0.00004 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00006 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00008 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00004 0.00001 -0.00019 -0.00012 0.00016 -0.00004 0.00000 0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00008 0.00000 -0.00001 -0.00006 0.00004 -0.00014 -0.00009 -0.00005 0.00001 0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00036 0.00017 -0.00004 -0.00007 0.00011 -0.00004 0.00005 0.00012 -0.00003 -0.00009 0.00000 0.00002 -0.00003 0.00001 0.00014 -0.00013 0.00018 -0.00022 0.00008 -0.00006 0.00011 0.00004 0.00005 -0.00007 -0.00006 -0.00008 -0.00003 -0.00009 0.00012 -0.00011 0.00005 0.00006 0.00003 -0.00003 0.00001 -0.00006 0.00002 0.00004 -0.00004 -0.00004 0.00011 0.00001 0.00000 0.00000 0.00010 0.00004 0.00004 -0.00009 -0.00009 0.00000 0.00019 -0.00002 -0.00002 -0.00004 -0.00004 -0.00008 0.00044 0.00040 0.00049 -0.00062 -0.00046 0.00008 0.00009 -0.00009 -0.00012 -0.00007 -0.00004 -0.00006 -0.00013 -0.00014 -0.00035 -0.00018 -0.00026 -0.00010 0.00221 0.00194 0.00190 0.00219 0.00192 0.00188 0.00228 0.00202 0.00198 -0.00006 -0.00007 -0.00003 -0.00010 -0.00010 -0.00006 -0.00024 -0.00024 -0.00021 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00006 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00006 -0.00007 -0.00007 0.00000 -0.00013 0.00005 0.00012 -0.00001 -0.00021 0.00009 0.00010 -0.00004 0.00000 -0.00016 0.00015 -0.00005 -0.00004 0.00008 0.00003 -0.00006 0.00006 0.00005 0.00008 0.00012 0.00003 0.00006 0.00013 -0.00001 0.00020 0.00012 0.00005 0.00000 0.00009 0.00006 0.00003 0.00005 0.00004 0.00004 0.00000 0.00009 0.00009 -0.00015 0.00020 -0.00009 0.00011 -0.00002 0.00014 0.00015 0.00022 -0.00012 -0.00023 -0.00010 -0.00002 -0.00010 0.00012 -0.00019 0.00001 0.00007 -0.00014 0.00018 0.00007 -0.00001 0.00000 -0.00012 0.00003 0.00004 0.00007 -0.00008 0.00019 -0.00012 0.00001 0.00008 -0.00009 -0.00003 0.00005 -0.00002 0.00012 -0.00003 -0.00008 0.00007 0.00017 -0.00024 -0.00010 0.00003 0.00007 -0.00007 0.00011 0.00009 -0.00002 -0.00001 -0.00009 -0.00021 0.00004 0.00003 0.00006 0.00006 0.00003 -0.00043 -0.00041 -0.00035 -0.00018 -0.00028 0.00020 0.00021 -0.00014 -0.00015 -0.00014 0.00018 0.00020 -0.00017 -0.00015 -0.00034 -0.00044 0.00001 -0.00009 0.00197 0.00167 0.00182 0.00176 0.00147 0.00161 0.00218 0.00189 0.00203 0.00121 0.00118 0.00118 0.00142 0.00138 0.00138 0.00092 0.00089 0.00089 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00007 0.00005 0.00009 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00007 -0.00004 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00010 -0.00013 -0.00005 0.00004 0.00001 0.00009 -0.00037 0.00005 0.00011 -0.00023 -0.00013 0.00000 0.00011 -0.00005 -0.00003 0.00003 0.00004 -0.00004 0.00002 0.00003 0.00010 0.00003 0.00003 0.00004 0.00007 0.00003 0.00007 0.00003 -0.00001 0.00000 0.00010 0.00001 0.00001 0.00007 0.00004 0.00004 -0.00001 0.00006 0.00006 0.00021 0.00037 -0.00013 0.00004 0.00009 0.00010 0.00020 0.00034 -0.00015 -0.00032 -0.00010 0.00000 -0.00012 0.00013 -0.00005 -0.00012 0.00026 -0.00036 0.00026 0.00001 0.00010 0.00004 -0.00007 -0.00004 -0.00002 -0.00001 -0.00011 0.00010 0.00001 -0.00010 0.00013 -0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00002 0.00012 -0.00014 -0.00009 0.00003 0.00006 0.00003 0.00014 0.00014 -0.00011 -0.00010 -0.00009 -0.00002 0.00002 0.00001 0.00003 0.00002 -0.00006 0.00001 0.00000 0.00014 -0.00080 -0.00074 0.00028 0.00030 -0.00023 -0.00026 -0.00021 0.00014 0.00015 -0.00030 -0.00030 -0.00069 -0.00062 -0.00026 -0.00019 0.00417 0.00362 0.00372 0.00395 0.00339 0.00350 0.00446 0.00391 0.00401 0.00115 0.00111 0.00115 0.00132 0.00128 0.00132 0.00068 0.00065 0.00068 -0.00005 -0.00004 -0.00005 -0.00005 0.00005 0.00013 0.00006 0.00014 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00011 -0.00009 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00006 -0.00016 -0.00013 -0.00019 0.00010 0.00013 0.00007 2.84217 2.66185 2.65406 2.78932 2.37569 2.68701 2.61937 1.93179 2.90151 2.89220 2.09022 2.67380 2.68792 2.08928 2.08420 2.08745 2.08818 2.08502 2.08697 2.67047 2.67897 2.07097 2.66143 2.06154 2.67169 2.06555 2.07093 2.88486 2.09666 2.09663 2.08860 2.08495 2.08494 2.02538 2.05569 2.23448 2.04818 2.00051 1.90408 1.83591 1.86625 1.99033 1.91793 1.94325 2.04176 2.14379 2.09764 1.91909 1.93124 1.92961 1.88748 1.89134 1.90411 1.91763 1.93457 1.93206 1.89344 1.89132 1.89378 2.00478 2.17593 2.10248 2.09715 2.12073 2.06530 2.06905 2.09364 2.12050 2.06667 2.12141 2.09510 2.17559 1.87630 2.23127 2.13338 2.07372 2.07608 1.86248 1.91068 1.91055 1.94227 1.94221 1.89529 1.92220 1.93065 1.93074 1.89424 1.89421 1.89084 1.43169 -2.70948 -0.64169 0.04016 -3.10871 -3.13954 0.00174 3.13899 -1.04035 1.03529 3.13917 -0.00234 0.00481 -3.13669 -3.12871 0.00531 0.00582 3.13983 3.11722 -1.08203 1.02952 1.07067 -3.12858 -1.01703 -1.12512 0.95881 3.07036 3.11470 1.02219 -1.08020 -1.08300 3.10768 1.00529 1.09941 -0.99310 -3.09549 -3.14137 -0.00058 0.00013 3.14092 -3.14141 0.00090 0.00027 -3.14060 3.14084 0.00003 -0.00045 -3.14126 -3.14091 0.00052 0.00035 -3.14141 -0.00038 3.14138 3.14049 -0.00094 0.00007 3.14150 -3.14136 0.00006 3.14154 -1.04769 1.04757 1.05805 -3.13118 -1.03592 -1.05835 1.03561 3.13086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.009050 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.262090e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 15 16 16 16 5 13 9 15 13 6 13 25 7 8 17 10 11 18 19 20 21 22 23 10 12 24 14 26 14 27 28 16 29 30 31 32 33 1.5042 1.4086 1.4044 1.4762 1.2572 1.4219 1.3861 1.0223 1.5354 1.5305 1.1061 1.4149 1.4224 1.1056 1.1029 1.1046 1.105 1.1033 1.1043 1.4131 1.4176 1.0959 1.4084 1.0909 1.4137 1.093 1.0959 1.5266 1.1095 1.1095 1.1052 1.1033 1.1033 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 6 13 1 1 1 7 7 8 4 4 10 5 5 5 18 18 19 5 5 5 21 21 22 2 2 10 6 6 9 6 6 14 9 9 14 1 1 3 11 11 12 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 13 25 25 7 8 17 8 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 10 12 12 9 24 24 14 26 26 14 27 27 3 4 4 12 28 28 16 29 30 29 30 30 31 32 33 32 33 33 116.0338 117.7611 128.0334 117.3495 114.6157 109.0898 105.1783 106.9088 114.0464 109.9077 111.3459 116.9841 122.8373 120.1785 109.959 110.6586 110.5437 108.1652 108.3508 109.0969 109.8663 110.8407 110.7026 108.4883 108.3659 108.5064 114.8715 124.6657 120.4628 120.1633 121.502 118.3347 118.548 119.9555 121.4964 118.4084 121.5485 120.0431 124.6509 107.4973 127.8503 122.239 118.8138 118.9472 106.7106 109.4659 109.4585 111.29 111.2858 108.5976 110.135 110.6169 110.6224 108.5305 108.5288 108.3407 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 5 5 15 15 9 9 9 13 13 25 25 6 6 25 25 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 4 4 11 11 4 4 10 10 2 2 12 12 2 2 10 10 6 6 26 26 9 9 27 27 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 5 5 5 13 13 9 9 15 15 15 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 7 8 17 3 4 10 12 16 29 30 10 11 10 11 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 24 9 24 14 26 14 26 6 24 6 24 14 27 14 27 12 28 12 28 11 28 11 28 31 32 33 31 32 33 31 32 82.0294 -155.2418 -36.7741 2.347 -178.0735 -179.898 0.0825 179.864 -59.5924 59.3296 179.8528 -0.1424 0.2927 -179.7024 -179.2222 0.3397 0.3479 179.9099 178.3644 -62.203 58.774 61.1185 -179.4489 -58.472 -64.7207 54.712 175.6889 178.3931 58.5034 -61.9569 -62.1267 177.9837 57.5234 62.9523 -56.9374 -177.3977 -179.9847 -0.0309 0.0106 179.9644 -179.9928 0.0437 0.0123 -179.9513 179.9549 -0.0004 -0.0265 -179.9818 -179.9605 0.03 0.0189 -179.9905 -0.02 179.9884 179.9429 -0.0486 0.0045 179.9961 -179.9861 0.0054 179.9989 -60.028 60.0245 60.6312 -179.3957 -59.3433 -60.6446 59.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,14,11,12,10,5,6,9,13,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6s9;s6;s9;s1s3s4;s11s12;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s4;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.907136 0.000000 2.289186 6.595195 0.000000 2.232665 4.720725 2.362607 0.000000 1.488169 8.343739 2.747519 3.627354 0.000000 3.614483 3.604761 2.997464 1.427963 4.924283 0.000000 2.431282 8.823517 3.143489 4.237767 1.516911 5.417577 0.000000 2.332942 9.092073 4.152272 4.523739 1.518036 5.918772 2.552006 0.000000 5.928468 1.371228 5.337499 3.696438 7.302152 2.408543 7.755848 8.191898 0.000000 4.616175 2.310719 4.377767 2.411738 6.038014 1.403675 6.554981 6.845599 1.406635 0.000000 4.319063 4.156050 2.882087 2.482427 5.377343 1.408232 5.740957 6.584157 2.790099 2.448018 0.000000 6.406191 2.463777 5.301691 4.239194 7.640592 2.811953 8.011008 8.708476 1.402801 2.458963 2.437323 0.000000 1.378342 6.043841 1.211740 1.402917 2.441801 2.512251 3.071294 3.613870 4.916166 3.739774 2.984499 5.198936 0.000000 5.698131 3.698769 4.218989 3.739818 6.768937 2.415291 7.087011 7.970539 2.402614 2.810349 1.393191 1.398798 4.375505 0.000000 8.289602 1.465845 7.765716 6.073356 9.698819 4.841388 10.138465 10.506524 2.436544 3.674082 5.094987 2.880783 7.340499 4.276930 0.000000 9.156926 2.334485 8.929121 7.012877 10.616169 5.939051 11.090273 11.274193 3.639721 4.620749 6.414310 4.346641 8.360477 5.727559 1.515598 0.000000 2.100763 8.558248 2.489228 3.898259 1.112959 5.038393 2.192690 2.202225 7.431128 6.260827 5.260678 7.610513 2.583033 6.619533 9.851786 10.862774 0.000000 3.400986 9.914577 4.017763 5.308244 2.174263 6.480597 1.095767 2.833715 8.832423 7.641657 6.727625 9.041723 4.089021 8.061925 11.222692 12.185132 2.619420 0.000000 2.753678 8.489865 2.607412 4.069883 2.169772 5.036110 1.101041 3.500873 7.340038 6.262060 5.127768 7.430064 2.870273 6.412129 9.724433 10.776818 2.483624 1.770840 0.000000 2.634340 8.657610 3.727265 4.277239 2.177781 5.480284 1.097303 2.845869 7.695892 6.461325 5.981588 8.084503 3.385280 7.298098 9.997530 10.850039 3.107099 1.770343 1.768347 0.000000 3.326714 10.163118 4.869625 5.546184 2.170503 6.918080 2.858861 1.095975 9.230412 7.900922 7.481557 9.684483 4.521977 8.872084 11.567987 12.359793 2.596239 2.704807 3.851735 3.263082 0.000000 2.565911 8.899892 4.383961 4.514816 2.172764 5.872721 3.499699 1.098305 8.053378 6.714776 6.598786 8.619743 3.764998 7.950721 10.310884 11.033902 2.528975 3.853261 4.327932 3.827135 1.775997 0.000000 2.572135 9.000030 4.674673 4.620960 2.176705 6.047540 2.811056 1.098602 8.209205 6.823136 6.875023 8.858360 3.942277 8.243311 10.444290 11.104427 3.116999 3.166511 3.823913 2.663419 1.773243 1.762098 0.000000 4.647480 2.481813 4.924042 2.661743 6.128576 2.191612 6.701547 6.722651 2.154829 1.085380 3.446884 3.428133 4.064626 3.895184 3.947297 4.559233 6.491719 7.789709 6.571561 6.482444 7.809659 6.544322 6.560510 0.000000 2.306613 4.740066 3.222605 1.026093 3.794295 2.110136 4.476410 4.375576 3.961131 2.560425 3.384836 4.781466 2.082828 4.524684 6.175219 6.916879 4.263949 5.539208 4.529299 4.333024 5.455806 4.296956 4.274902 2.366254 0.000000 4.057863 5.248799 2.158007 2.736101 4.861126 2.177392 5.155636 6.191139 3.883289 3.437957 1.093194 3.425424 2.681757 2.162490 6.167769 7.504317 4.599294 6.058813 4.444865 5.556401 6.986611 6.283303 6.608509 4.356298 3.750636 0.000000 7.483041 2.774260 6.293386 5.321107 8.698936 3.893784 9.039970 9.783876 2.177980 3.444697 3.411301 1.081914 6.259257 2.153988 2.601578 4.115011 8.635578 10.058491 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13234 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AuxInfo=1/0/N:16,7,8,15,14,11,12,10,5,6,9,13,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6s9;s6;s9;s1s3s4;s11s12;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s4;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967123 0.000000 2.361873 6.721457 0.000000 2.253705 4.789969 2.374929 0.000000 1.504211 8.424734 2.802043 3.650114 0.000000 3.644226 3.688835 3.036231 1.421902 4.963025 0.000000 2.476067 8.966600 3.300699 4.316721 1.535430 5.530084 0.000000 2.410499 9.227029 4.205312 4.622098 1.530470 6.010282 2.571958 0.000000 5.970740 1.404413 5.431652 3.724034 7.365754 2.451195 7.893054 8.301812 0.000000 4.626603 2.374599 4.424614 2.418602 6.063408 1.414939 6.641299 6.936288 1.413133 0.000000 4.406858 4.240664 2.959034 2.497672 5.476100 1.422376 5.936297 6.705655 2.840024 2.459397 0.000000 6.477553 2.499364 5.405028 4.263208 7.735687 2.842791 8.197985 8.832174 1.417614 2.457196 2.471130 0.000000 1.408563 6.120459 1.257230 1.386056 2.471147 2.524184 3.175913 3.680371 4.964750 3.748197 3.048926 5.264954 0.000000 5.791535 3.754964 4.321149 3.759052 6.884453 2.433381 7.305539 8.101899 2.432131 2.806750 1.408373 1.413745 4.451602 0.000000 8.356816 1.476169 7.888988 6.137890 9.787849 4.915587 10.297102 10.644843 2.466320 3.730391 5.162111 2.901706 7.418743 4.313691 0.000000 9.309514 2.409437 9.126421 7.175384 10.786518 6.097028 11.314952 11.511401 3.730601 4.772959 6.542882 4.399208 8.521003 5.801891 1.526563 0.000000 2.110420 8.629565 2.446974 3.879776 1.106079 5.036921 2.176584 2.190460 7.474366 6.262995 5.304154 7.673092 2.559269 6.689186 9.926628 11.021065 0.000000 3.440437 10.050929 4.091129 5.365584 2.176871 6.562972 1.105583 2.839695 8.952165 7.714572 6.872542 9.197525 4.150527 8.235616 11.370719 12.408491 2.545585 0.000000 2.748950 8.581009 2.781694 4.080583 2.183732 5.100171 1.102862 3.520777 7.433207 6.289078 5.305106 7.590913 2.938464 6.619580 9.835753 10.937956 2.490339 1.788540 0.000000 2.719989 8.910661 3.999710 4.475508 2.183591 5.723317 1.104610 2.827903 7.954702 6.666846 6.317315 8.405931 3.593222 7.656749 10.274568 11.185832 3.096026 1.792053 1.798221 0.000000 3.390121 10.289170 4.868197 5.619422 2.170890 6.982010 2.844774 1.104998 9.323181 7.975619 7.563516 9.781100 4.556939 8.967279 11.694066 12.591755 2.548963 2.665973 3.844733 3.206908 0.000000 2.640904 9.022000 4.387511 4.602117 2.182011 5.940016 3.523472 1.103323 8.140361 6.794063 6.674198 8.703795 3.802131 8.031477 10.430138 11.263966 2.524670 3.849997 4.350290 3.827922 1.792084 0.000000 2.668795 9.193530 4.796985 4.789940 2.181034 6.211686 2.821790 1.104341 8.383748 6.981576 7.072402 9.052509 4.065566 8.448572 10.645806 11.404370 3.106979 3.185954 3.828573 2.628363 1.791530 1.791754 0.000000 4.607076 2.542857 4.945780 2.653695 6.104371 2.196255 6.720594 6.779197 2.160551 1.095898 3.462202 3.437124 4.037697 3.902337 4.016631 4.745339 6.459768 7.811110 6.521650 6.601035 7.861752 6.607740 6.676922 0.000000 2.273394 4.789419 3.219936 1.022287 3.776601 2.098211 4.491106 4.464387 3.968044 2.558041 3.393205 4.788822 2.036326 4.531430 6.226058 7.079296 4.227896 5.558397 4.460717 4.443041 5.534758 4.400558 4.429358 2.345491 0.000000 4.173053 5.331010 2.246511 2.749482 4.988697 2.182399 5.391507 6.321707 3.930924 3.446083 1.090918 3.462120 2.765307 2.186094 6.233053 7.629241 4.659549 6.229630 4.687228 5.928510 7.070063 6.356109 6.813523 4.365220 3.758794 0.000000 7.567556 2.797280 6.411639 5.356249 8.810190 3.935683 9.247269 9.918832 2.196778 3.455819 3.453270 1.093041 6.339322 2.177316 2.603574 4.120202 8.715657 10.234867 8.600993 9.460105 10.860681 9.777650 10.145481 4.346897 5.865218 4.355684 0.000000 6.523334 4.656382 4.753182 4.651740 7.471192 3.424545 7.826858 8.761088 3.423867 3.902630 2.161528 2.167799 5.132523 1.095879 4.971871 6.495432 7.153515 8.679927 7.053837 8.272465 9.552136 8.714347 9.191759 4.998192 5.501942 2.506674 2.491419 0.000000 8.618447 2.121699 7.974267 6.388551 10.004691 5.108170 10.366526 10.975162 2.751907 4.065619 5.172710 2.844512 7.605581 4.198242 1.109486 2.188900 10.138106 11.428798 9.808445 10.341558 11.999608 10.858384 10.979350 4.488390 6.572417 6.200034 2.357946 4.725741 0.000000 8.610824 2.121594 7.970212 6.385266 10.004525 5.104906 10.615957 10.868869 2.749918 4.063286 5.168943 2.841850 7.601221 4.194791 1.109471 2.188836 10.030067 11.662666 10.144910 10.698065 11.896396 10.577225 10.969818 4.486553 6.568310 6.195764 2.356140 4.722296 1.801952 0.000000 10.340911 3.383161 10.031929 8.173021 11.805729 7.027506 12.317077 12.567246 4.600575 5.756197 7.333179 5.031793 9.496288 6.444206 2.171074 1.105245 12.001740 13.405700 11.895822 12.210182 13.641180 12.315650 12.483560 5.811987 8.131512 8.403135 4.532763 7.006161 2.535503 2.535519 0.000000 9.252121 2.660782 9.236276 7.196271 10.741598 6.222201 11.396651 11.344300 3.997461 4.866845 6.794116 4.818997 8.555339 6.175717 2.175705 1.103274 10.979059 12.485945 11.111666 11.271162 12.433773 11.004957 11.232829 4.694106 7.009681 7.876584 4.664940 6.932758 3.105226 2.533404 1.792720 0.000000 9.259121 2.660835 9.239774 7.199139 10.741716 6.224869 11.166334 11.445385 3.998848 4.868758 6.797026 4.820658 8.559175 6.178150 2.175774 1.103273 11.077126 12.269341 10.807575 10.935776 12.531795 11.273464 11.241985 4.695764 7.013437 7.879991 4.665990 6.935224 2.533651 3.105223 1.792700 1.788982 0.000000 1.4810538 0.1718353 0.1583255 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= 184 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7146 LenP2D= 22950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.31D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.576666281725 -746.589500831490 -0.012834549765 -746.835354086311 -0.245853254821 -746.797552396064 0.037801690247 -746.935507010891 -0.137954614827 -746.956953405863 -0.021446394972 -746.957589598645 -0.000636192782 -746.957699533507 -0.000109934862 -746.957704817156 -0.000005283649 -746.957766948535 -0.000062131379 -746.957766275239 0.000000673296 -746.957767328468 -0.000001053229 -746.957767370388 -0.000000041920 -746.957767396222 -0.000000025834 -746.957767399356 -0.000000003134 -746.957767399458 -0.000000000101 -746.957767399474 -0.000000000016 -746.957767399 17 7.440084377765e+02 -3.857567953366e+03 1.309735964368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29944415e-01 5.82497295e-01 5.64893849e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 1 1 1 1 -0.002014637 0.015516562 -0.001281745 0.011286093 0.010786648 -0.000140815 -0.009045811 -0.065772552 0.000271294 0.000951795 -0.010864308 0.000035356 0.003579198 0.004285715 -0.004908842 -0.014679390 0.014289289 0.000126787 -0.000835503 -0.009492111 0.008342875 -0.007474012 0.003671189 -0.004739645 -0.008485628 0.005875803 -0.000007352 -0.002084820 -0.011632923 0.000098227 -0.011215958 -0.011576649 0.000130161 0.004317393 -0.001659664 -0.000018411 0.025510956 0.060641458 -0.000864160 0.001198046 -0.008252966 0.000046050 -0.005624612 0.008296156 -0.000017477 0.007872094 0.003518206 -0.000075404 -0.002767429 0.002807396 0.003951625 -0.006503379 -0.000969872 -0.000947765 0.000566864 -0.002003501 -0.000898266 0.000781340 0.006215100 0.000292065 -0.005993246 -0.001798776 -0.000073226 0.001273705 -0.001156811 -0.003914833 0.001474496 0.000907173 0.004687097 -0.000318612 0.005897870 -0.000030855 -0.003109154 -0.005116321 -0.000011213 0.001430050 0.002342622 -0.000015842 0.007324321 -0.002520945 -0.000029708 -0.000066104 -0.002628768 0.000014113 0.004393851 -0.003097370 0.001031222 0.004391377 -0.003096236 -0.001047404 0.006341768 -0.001694989 -0.000032649 -0.001259550 -0.000878386 -0.003749757 -0.001215501 -0.000838040 0.003778499 0.065772552 0.010697039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.968084526475 -746.968091410811 -0.000006884337 -746.968090510486 0.000000900325 -746.968091584278 -0.000001073792 -746.968091609893 -0.000000025615 -746.968091612567 -0.000000002675 -746.968091612962 -0.000000000394 -746.968091612977 -0.000000000015 -746.968091613003 -0.000000000026 -746.968091613 9 7.433273203624e+02 -3.829050941293e+03 1.295856045681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794328 -18.787001 -18.747661 -14.043159 -10.046493 -9.963140 -9.960854 -9.956073 -9.955790 -9.905220 -9.901932 -9.899917 -9.893772 -9.891730 -9.891150 -9.887106 -1.004054 -0.962970 -0.923780 -0.869490 -0.769953 -0.719841 -0.704671 -0.678242 -0.657367 -0.626174 -0.598233 -0.569040 -0.559504 -0.529694 -0.508526 -0.494101 -0.479923 -0.439914 -0.429532 -0.428895 -0.416786 -0.412515 -0.401120 -0.390551 -0.377856 -0.370841 -0.351923 -0.351525 -0.349666 -0.347765 -0.344732 -0.329499 -0.325605 -0.321501 -0.319074 -0.314189 -0.292425 -0.286667 -0.278003 -0.257145 -0.246489 -0.226514 -0.198741 -0.187341 -0.040277 -0.026729 0.012832 0.052670 0.056921 0.072425 0.086475 0.088411 0.094471 0.111500 0.113155 0.113592 0.118835 0.136788 0.146679 0.149349 0.155834 0.161587 0.162574 0.168112 0.176989 0.178445 0.179429 0.184006 0.187315 0.189382 0.194110 0.207116 0.213038 0.219777 0.232731 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15.957017 15.961050 15.957319 15.959642 15.955682 15.953354 15.954834 15.956371 15.954475 15.956207 15.956284 2.400706 2.523684 2.763354 2.038499 1.588430 1.546036 1.547790 1.686078 1.701123 1.366038 1.649828 1.622443 1.475283 1.639696 1.678070 1.382974 1.535527 1.335574 1.518121 1.035641 1.452376 1.483780 1.275567 1.831692 1.247320 1.451437 1.353782 1.348893 1.235327 1.309003 1.065499 1.491879 1.371024 1.402956 1.445829 1.224616 1.654140 1.553136 2.072546 1.463062 2.301540 2.457917 1.634904 1.625030 1.733253 1.637611 2.195495 2.084743 2.011244 1.749459 1.215116 1.278865 1.164613 1.775642 1.266308 1.105827 1.195512 1.873234 1.345767 1.029485 1.098430 1.186749 1.185704 1.245305 1.354686 1.435742 1.452692 1.126305 1.448832 1.068275 1.521382 1.837313 1.400893 1.526807 1.187082 1.299441 1.369608 1.564358 1.396325 1.664154 1.588878 1.410300 1.468686 1.694365 1.894822 1.443118 1.457855 2.027015 1.434602 1.267746 1.429719 1.772556 1.571353 1.515082 1.750918 1.891947 1.685096 2.137146 2.178075 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0.27725 0.51471 0.27721 0.50768 0.28539 0.50852 0.25994 0.50852 0.25996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 H H H H -0.325385 -0.277062 -0.276029 -0.465094 0.047893 0.515667 -0.681020 -0.685154 0.399863 -0.614275 -0.391983 -0.391918 0.257607 -0.196041 -0.241290 -0.685414 0.233880 0.211029 0.254388 0.217369 0.208696 0.232535 0.221086 0.246685 0.330803 0.299938 0.245366 0.221749 0.208038 0.208079 0.206926 0.231546 0.231521 0.00000 4.07196635e-01 5.83343813e-01 5.58130240e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0350 1.4827 0.1419 1.8138 -66.3339 -95.2512 -98.3182 -7.9793 -1.0612 0.2017 20.3005 -8.6168 -11.6838 -7.9793 -1.0612 0.2017 28.7499 -5.8029 -32.1205 12.6638 4.5054 -8.1436 -8.7924 3.7591 -10.2749 0.3807 -6545.1686 -850.7048 -261.4233 -20.0194 114.8355 -17.9391 15.1483 140.9864 8.5668 -1476.4617 -1347.1169 -199.1775 2.7979 40.9404 16.7273 0 -746.9680916 3.348E-9 2.615E-5 15.0929563,-6.4063433,-8.6866131,-5.9324255,-0.7890023,0.149955 C01 [X(C12H17N1O3)] 0.4071966 0.5833438 0.055813 @ -0.000090422 -0.000016664 0.000024504 0.000039907 -0.000002111 0.000007446 0.000038094 0.000048108 0.000003226 0.000108702 -0.000004227 -0.000013544 0.000119231 0.000025749 -0.000001377 0.000011823 0.000026222 0.000009464 -0.000018782 0.000030908 -0.000025259 -0.000031355 -0.000007466 -0.000004528 -0.000014384 0.000035834 -0.000003139 -0.000027519 -0.000030993 -0.000002109 -0.000020437 0.000008430 -0.000001453 -0.000024758 -0.000024867 -0.000002443 -0.000054288 -0.000064349 -0.000010679 -0.000003539 -0.000032286 -0.000004048 -0.000032858 0.000028912 -0.000002501 0.000020676 0.000003163 0.000001474 -0.000037875 -0.000006005 0.000000588 0.000003180 -0.000038440 -0.000014160 0.000009086 -0.000015167 0.000007649 -0.000004709 0.000013936 0.000014714 -0.000007315 0.000007271 0.000007524 -0.000002555 -0.000002716 -0.000005583 0.000011321 0.000020489 0.000018547 0.000007570 0.000021289 0.000002186 -0.000005270 -0.000011451 0.000003474 0.000000733 -0.000003226 -0.000007378 0.000000195 -0.000006535 -0.000004196 -0.000001305 -0.000003094 -0.000006473 0.000010253 -0.000008671 0.000000383 0.000007792 -0.000006180 -0.000002056 -0.000003789 -0.000007215 0.000001888 -0.000003723 0.000012643 -0.000006346 -0.000003684 0.000008708 0.000014205 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,14,11,12,10,5,6,9,13,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6s9;s6;s9;s1s3s4;s11s12;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s4;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000256355 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,7,8,15,14,11,12,10,5,6,9,13,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6s9;s6;s9;s1s3s4;s11s12;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s4;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2721.inp" -scrdir="/scratch/" chk=000256355-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 000256355 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000037 0.023075 0.005415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.8994593566 194 452 194 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,14,11,12,10,5,6,9,13,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6s9;s6;s9;s1s3s4;s11s12;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s4;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967123 0.000000 2.361873 6.721457 0.000000 2.253705 4.789970 2.374929 0.000000 1.504211 8.424735 2.802043 3.650114 0.000000 3.644227 3.688836 3.036231 1.421903 4.963025 0.000000 2.476067 8.966600 3.300699 4.316721 1.535430 5.530084 0.000000 2.410498 9.227029 4.205312 4.622097 1.530469 6.010282 2.571958 0.000000 5.970740 1.404413 5.431653 3.724034 7.365754 2.451195 7.893054 8.301811 0.000000 4.626603 2.374600 4.424614 2.418602 6.063409 1.414939 6.641298 6.936287 1.413133 0.000000 4.406858 4.240665 2.959033 2.497672 5.476100 1.422376 5.936296 6.705654 2.840025 2.459398 0.000000 6.477553 2.499364 5.405028 4.263209 7.735688 2.842792 8.197985 8.832174 1.417614 2.457196 2.471130 0.000000 1.408563 6.120460 1.257231 1.386055 2.471148 2.524184 3.175913 3.680370 4.964750 3.748197 3.048926 5.264954 0.000000 5.791535 3.754965 4.321148 3.759053 6.884453 2.433381 7.305539 8.101899 2.432131 2.806751 1.408374 1.413745 4.451602 0.000000 8.356816 1.476168 7.888988 6.137890 9.787849 4.915587 10.297102 10.644843 2.466320 3.730391 5.162111 2.901706 7.418743 4.313691 0.000000 9.309514 2.409436 9.126421 7.175384 10.786518 6.097028 11.314951 11.511400 3.730601 4.772959 6.542882 4.399208 8.521002 5.801892 1.526563 0.000000 2.110421 8.629566 2.446974 3.879776 1.106079 5.036921 2.176585 2.190460 7.474366 6.262995 5.304153 7.673092 2.559269 6.689186 9.926628 11.021065 0.000000 3.440437 10.050929 4.091129 5.365584 2.176871 6.562972 1.105584 2.839695 8.952165 7.714572 6.872542 9.197525 4.150528 8.235616 11.370720 12.408491 2.545585 0.000000 2.748949 8.581010 2.781694 4.080583 2.183732 5.100172 1.102862 3.520776 7.433207 6.289078 5.305106 7.590913 2.938464 6.619580 9.835753 10.937956 2.490338 1.788539 0.000000 2.719988 8.910661 3.999710 4.475508 2.183591 5.723317 1.104609 2.827903 7.954701 6.666845 6.317315 8.405931 3.593222 7.656748 10.274568 11.185831 3.096026 1.792053 1.798220 0.000000 3.390121 10.289171 4.868197 5.619422 2.170890 6.982011 2.844774 1.104999 9.323182 7.975619 7.563516 9.781100 4.556940 8.967279 11.694067 12.591755 2.548964 2.665974 3.844733 3.206909 0.000000 2.640904 9.022001 4.387511 4.602117 2.182011 5.940016 3.523472 1.103323 8.140361 6.794064 6.674199 8.703796 3.802131 8.031477 10.430138 11.263966 2.524670 3.849997 4.350290 3.827923 1.792084 0.000000 2.668795 9.193531 4.796985 4.789940 2.181034 6.211686 2.821790 1.104341 8.383748 6.981576 7.072402 9.052510 4.065566 8.448572 10.645806 11.404370 3.106979 3.185954 3.828573 2.628363 1.791530 1.791754 0.000000 4.607077 2.542857 4.945781 2.653696 6.104372 2.196256 6.720595 6.779197 2.160551 1.095898 3.462203 3.437124 4.037697 3.902338 4.016630 4.745338 6.459768 7.811110 6.521651 6.601035 7.861753 6.607740 6.676922 0.000000 2.273394 4.789420 3.219937 1.022287 3.776601 2.098211 4.491105 4.464387 3.968044 2.558041 3.393205 4.788823 2.036326 4.531431 6.226058 7.079297 4.227896 5.558398 4.460717 4.443041 5.534759 4.400558 4.429358 2.345491 0.000000 4.173053 5.331011 2.246511 2.749482 4.988698 2.182399 5.391508 6.321707 3.930924 3.446083 1.090917 3.462120 2.765308 2.186094 6.233053 7.629241 4.659549 6.229631 4.687229 5.928510 7.070064 6.356110 6.813524 4.365221 3.758795 0.000000 7.567556 2.797280 6.411639 5.356249 8.810190 3.935683 9.247269 9.918832 2.196779 3.455819 3.453270 1.093041 6.339322 2.177317 2.603574 4.120202 8.715657 10.234867 8.600993 9.460105 10.860681 9.777651 10.145481 4.346897 5.865219 4.355683 0.000000 6.523334 4.656382 4.753182 4.651740 7.471193 3.424544 7.826858 8.761088 3.423867 3.902629 2.161528 2.167799 5.132523 1.095879 4.971870 6.495432 7.153515 8.679927 7.053838 8.272465 9.552136 8.714347 9.191759 4.998192 5.501942 2.506674 2.491419 0.000000 8.618447 2.121698 7.974267 6.388551 10.004692 5.108170 10.366526 10.975161 2.751907 4.065619 5.172710 2.844512 7.605581 4.198243 1.109486 2.188900 10.138106 11.428798 9.808446 10.341558 11.999609 10.858384 10.979350 4.488390 6.572418 6.200034 2.357947 4.725740 0.000000 8.610824 2.121594 7.970212 6.385267 10.004526 5.104906 10.615956 10.868869 2.749918 4.063286 5.168944 2.841850 7.601221 4.194791 1.109471 2.188836 10.030067 11.662666 10.144911 10.698065 11.896397 10.577226 10.969818 4.486552 6.568310 6.195764 2.356140 4.722295 1.801951 0.000000 10.340911 3.383161 10.031929 8.173022 11.805729 7.027506 12.317076 12.567246 4.600574 5.756197 7.333179 5.031792 9.496287 6.444206 2.171073 1.105245 12.001739 13.405700 11.895822 12.210181 13.641181 12.315650 12.483559 5.811986 8.131512 8.403135 4.532763 7.006160 2.535502 2.535518 0.000000 9.252121 2.660782 9.236276 7.196272 10.741598 6.222201 11.396651 11.344300 3.997461 4.866845 6.794117 4.818997 8.555339 6.175718 2.175705 1.103274 10.979058 12.485945 11.111666 11.271162 12.433774 11.004958 11.232829 4.694105 7.009681 7.876584 4.664941 6.932757 3.105226 2.533404 1.792720 0.000000 9.259121 2.660835 9.239775 7.199140 10.741717 6.224869 11.166333 11.445385 3.998848 4.868758 6.797027 4.820658 8.559175 6.178151 2.175774 1.103272 11.077126 12.269342 10.807576 10.935776 12.531796 11.273465 11.241985 4.695764 7.013438 7.879991 4.665990 6.935223 2.533650 3.105223 1.792699 1.788981 0.000000 C12H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,15,14,11,12,10,5,6,9,13,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s5;s5;s2;s6s9;s6;s9;s1s3s4;s11s12;s2;s15;s5;s7;s7;s7;s8;s8;s8;s10;s4;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4810535 0.1718353 0.1583255 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= 8515 NPrTT= 43165 LenC2= 7146 LenP2D= 22950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.31D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.593588095928 -746.550321803218 0.043266292710 -746.815139356620 -0.264817553402 -746.813763709718 0.001375646902 -746.922214110783 -0.108450401065 -746.967114790329 -0.044900679546 -746.967745530701 -0.000630740372 -746.967954046544 -0.000208515843 -746.967960111558 -0.000006065015 -746.968091664073 -0.000131552514 -746.968090975756 0.000000688316 -746.968092077039 -0.000001101283 -746.968092078231 -0.000000001192 -746.968092112710 -0.000000034479 -746.968092117100 -0.000000004390 -746.968092117228 -0.000000000128 -746.968092117244 -0.000000000016 -746.968092117 17 7.433273003895e+02 -3.829050844259e+03 1.295855992395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615193. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 3.73D+02 9.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 1.05D+02 2.04D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 5.54D-01 8.01D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.89D-04 1.27D-03. 59 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 2.11D-08 1.60D-05. 8 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 2.22D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 4.88D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.379 0.169 144.736 -1.231 -1.683 88.101 357.974 8.272 294.087 -4.530 -9.710 132.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472S 2018-02-24T10:37:38.000+01:00 -18.79433 -18.78700 -18.74766 -14.04316 -10.04649 -9.96314 -9.96086 -9.95607 -9.95579 -9.90522 -9.90193 -9.89992 -9.89378 -9.89173 -9.89115 -9.88711 -1.00405 -0.96297 -0.92378 -0.86949 -0.76995 -0.71984 -0.70467 -0.67824 -0.65737 -0.62617 -0.59823 -0.56904 -0.55950 -0.52969 -0.50853 -0.49410 -0.47992 -0.43991 -0.42953 -0.42890 -0.41679 -0.41251 -0.40112 -0.39055 -0.37786 -0.37084 -0.35192 -0.35153 -0.34967 -0.34777 -0.34473 -0.32950 -0.32560 -0.32150 -0.31907 -0.31419 -0.29243 -0.28667 -0.27800 -0.25714 -0.24649 -0.22652 -0.19874 -0.18734 -0.04028 -0.02673 0.01283 0.05267 0.05692 0.07243 0.08648 0.08841 0.09447 0.11150 0.11315 0.11359 0.11883 0.13679 0.14668 0.14934 0.15583 0.16159 0.16257 0.16811 0.17698 0.17844 0.17943 0.18400 0.18732 0.18938 0.19411 0.20711 0.21304 0.21978 0.23273 0.25859 0.26590 0.26885 0.26910 0.27220 0.27691 0.27837 0.28601 0.28812 0.29946 0.30535 0.31154 0.31804 0.32334 0.33124 0.33737 0.34115 0.35417 0.36140 0.36687 0.37500 0.39211 0.39443 0.40812 0.41257 0.42215 0.42743 0.42814 0.43784 0.44728 0.46110 0.47746 0.48087 0.49831 0.52126 0.53984 0.55846 0.57817 0.60385 0.62149 0.62853 0.64399 0.64951 0.67257 0.73290 0.74108 0.77698 0.79882 0.81898 0.82867 0.83265 0.83786 0.85218 0.86403 0.87942 0.89895 0.93012 0.93888 0.95244 0.96327 0.98130 0.98703 1.02564 1.03529 1.04723 1.05413 1.06526 1.06836 1.07900 1.08607 1.09140 1.10230 1.11494 1.12660 1.18595 1.19996 1.24691 1.25164 1.27385 1.28371 1.33022 1.37593 1.44380 1.47915 1.69156 1.74136 1.79915 22.28360 22.38904 22.48487 22.49951 22.54805 22.56499 22.62496 22.62615 22.63048 22.64822 22.70010 22.78056 31.49780 41.52688 41.54448 41.56815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 H H H H -0.325372 -0.277081 -0.276010 -0.465071 0.047901 0.515610 -0.681015 -0.685195 0.399926 -0.614273 -0.391903 -0.391959 0.257556 -0.196031 -0.241290 -0.685428 0.233886 0.211028 0.254387 0.217368 0.208708 0.232544 0.221098 0.246677 0.330800 0.299913 0.245361 0.221741 0.208035 0.208067 0.206934 0.231555 0.231533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.325372 -0.277081 -0.276010 -0.134270 0.281787 0.515610 0.001767 -0.022845 0.399926 -0.367596 -0.091990 -0.146598 0.257556 0.025710 0.174812 -0.015406 0.00000 -4.03878946e-01 -5.81714720e-01 8.78801906e-02 2.43378663e+02 1.68663510e-01 1.44736199e+02 -1.23094608e+00 -1.68288324e+00 8.81011960e+01 -7.6246 -0.0009 -0.0008 -0.0007 1.5665 8.3586 32.0117 41.9555 60.4284 1 2 3 4 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