Gaussian 09 GINC-KIMIK2030 CBGUSER 000287150 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,15,14,12,9,6,13,7,11,8,10,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:32OO1NNN2CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3s5;s8;s2s4s9;s1s7;s7;s12;s11;s13s14;s13;s1;s6;s6;s9;s9;s4;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-863.inp" -scrdir="/scratch/" chk=000287150.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287150 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 9 11 12 12 13 13 14 14 15 16 16 16 17 17 17 11 17 10 4 6 8 10 22 8 29 7 18 19 11 12 9 10 20 21 14 13 23 15 16 15 24 25 26 27 28 30 31 32 1.3862 1.4482 1.2077 1.4241 1.4981 1.4682 1.4128 1.0273 1.2837 1.0152 1.5034 1.1177 1.1196 1.4153 1.3953 1.5206 1.5214 1.1088 1.1055 1.3971 1.4062 1.0935 1.4013 1.494 1.3984 1.0856 1.0898 1.098 1.1 1.0987 1.0944 1.0982 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 6 3 3 10 8 3 3 3 7 7 18 6 6 11 3 3 5 8 8 8 10 10 20 2 2 4 1 1 7 7 7 13 12 12 15 11 11 15 13 13 14 13 13 13 26 26 27 1 1 1 30 30 31 1 3 3 3 4 4 4 5 6 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 8 8 10 22 22 29 7 18 19 18 19 19 11 12 12 5 9 9 10 20 21 20 21 21 4 9 9 7 14 14 13 23 23 15 16 16 15 24 24 14 25 25 26 27 28 27 28 28 30 31 32 31 32 32 117.882 114.4011 106.5845 116.5527 113.2436 117.7138 124.4593 119.4347 114.8454 107.3853 105.9959 110.5523 111.2199 106.3801 120.819 120.9328 118.248 120.9094 107.746 131.2533 104.4656 111.9268 112.7904 110.4056 111.0835 106.2623 123.8395 129.5417 106.5299 113.3294 125.0103 121.6603 121.0076 119.1383 119.8536 119.4454 120.0583 120.4928 118.8119 121.5039 119.6841 120.826 119.9861 119.1879 112.3913 110.8112 112.1752 107.2213 106.7937 107.1445 110.2664 101.8472 110.3273 111.0741 112.0222 110.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 6 6 8 8 4 4 4 8 8 8 4 4 6 6 3 3 22 22 29 29 3 3 18 18 19 19 6 6 12 12 6 6 11 11 3 3 3 5 5 5 8 8 20 20 21 21 1 1 7 7 7 7 23 23 12 12 16 16 12 12 12 15 15 15 11 11 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 11 11 17 17 17 4 4 4 4 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 15 7 14 30 31 32 10 22 10 22 7 18 19 7 18 19 5 9 5 9 2 9 2 9 3 9 11 12 11 12 11 12 1 14 1 14 13 23 13 23 10 20 21 10 20 21 2 4 2 4 2 4 15 24 15 24 15 16 15 16 14 25 14 25 26 27 28 26 27 28 13 25 13 25 178.7231 -1.1986 -62.4028 179.6211 61.8639 -134.0942 23.0115 -3.7575 153.3482 60.3465 -63.0454 -176.4465 -64.8992 171.709 58.3078 -173.1058 9.9971 -44.0032 139.0997 179.0943 -4.0447 23.7835 -159.3554 -171.8875 4.1804 -86.5915 93.5844 35.0938 -144.7302 153.0411 -26.783 0.5534 -179.5219 -179.6179 0.3068 179.52 -0.7245 -0.3085 179.447 -12.1513 107.321 -132.9057 171.3903 -69.1373 50.6359 -173.5853 9.7959 65.9214 -110.6974 -51.7011 131.6801 179.7782 -0.2039 -0.1374 179.8806 0.1458 179.4679 -179.6079 -0.2858 0.0313 179.9655 -179.2878 0.6464 152.505 -87.5513 32.1492 -28.1801 91.7636 -148.536 -0.0347 -179.9694 179.9477 0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8149 LenP2D= 27029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00117 0.00363 0.00722 0.00993 0.01139 0.01193 0.01481 0.01531 0.01591 0.01710 0.01873 0.02029 0.02089 0.02092 0.02116 0.02132 0.02138 0.02710 0.03660 0.04008 0.05624 0.05986 0.06565 0.06961 0.07202 0.07289 0.08789 0.10027 0.10173 0.10501 0.10620 0.13741 0.15548 0.15691 0.15996 0.16000 0.16001 0.16002 0.16009 0.16043 0.16096 0.16181 0.16846 0.22332 0.22640 0.23056 0.23674 0.24083 0.24254 0.24721 0.24884 0.25054 0.25483 0.25802 0.27552 0.29124 0.30042 0.30245 0.31425 0.31758 0.32278 0.32989 0.33072 0.33271 0.33636 0.33756 0.33891 0.33901 0.34092 0.34350 0.34444 0.34781 0.35203 0.35908 0.38288 0.38726 0.39383 0.40623 0.41669 0.44057 0.44836 0.44917 0.45943 0.47006 0.47840 0.49401 0.57826 0.70832 0.90765 RFO step: Lambda=-7.82379629D-07. 1 2 3 0.00162176 0.00000173 0.00000000 0.00001212 0.00001209 0.00001209 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 D70 D71 D72 D73 2.68637 2.77501 2.38640 2.70346 2.77361 2.63928 2.60915 1.94386 2.48259 1.95561 2.88546 2.08954 2.08328 2.69143 2.66545 2.90435 2.92276 2.08806 2.08316 2.66523 2.68444 2.07349 2.67199 2.86993 2.67397 2.06716 2.07184 2.08534 2.09119 2.08971 2.09081 2.07876 2.08970 2.05429 2.09455 1.92566 2.20832 1.96484 2.04245 2.26574 1.96480 1.99310 1.89399 1.82318 1.92324 1.92306 1.90339 2.11111 2.10783 2.06418 2.11696 1.84865 2.31756 1.83522 1.94630 1.95921 1.91327 1.92864 1.88134 2.20382 2.24238 1.83697 2.01867 2.15629 2.10817 2.13480 2.06025 2.08812 2.05560 2.10603 2.12155 2.08394 2.11569 2.08354 2.11948 2.08693 2.07676 1.94611 1.94111 1.94445 1.87881 1.88273 1.86710 1.94000 1.83731 1.93294 1.91514 1.91927 1.91765 -3.02147 0.13070 -1.13917 3.07159 0.99985 -2.90220 0.10182 -0.08753 2.91649 1.08044 -1.07224 -3.10081 -1.67705 2.45345 0.42488 -2.99255 0.14685 -0.20432 2.93508 3.13305 -0.01473 0.15119 -2.99659 -3.09832 0.04615 -1.39919 1.75508 0.73760 -2.39132 2.83875 -0.29017 0.04201 -3.10985 -3.11195 0.01938 3.11950 -0.02737 -0.00975 3.12656 -0.15016 1.92210 -2.24787 2.98887 -1.22205 0.89116 -3.04810 0.09987 1.14080 -1.99442 -0.93029 2.21768 3.11810 -0.01809 -0.01239 3.13460 -0.00667 3.13217 3.14028 -0.00407 0.01408 -3.13403 -3.12473 0.01034 3.06511 -1.12080 0.96053 -0.07935 2.01793 -2.18392 -0.00479 -3.13990 3.13150 -0.00360 -0.00010 0.00002 0.00004 -0.00005 0.00008 0.00000 0.00003 -0.00017 0.00000 -0.00005 -0.00013 -0.00001 0.00005 -0.00006 0.00014 0.00003 -0.00011 -0.00009 0.00007 0.00004 -0.00016 -0.00004 0.00007 -0.00001 -0.00012 -0.00002 0.00001 0.00005 -0.00009 -0.00001 -0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00003 0.00004 -0.00007 0.00006 -0.00013 -0.00002 0.00006 0.00008 0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00005 -0.00005 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00002 0.00015 -0.00017 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00001 0.00004 0.00000 -0.00011 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00005 0.00004 0.00004 0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00004 -0.00002 0.00005 0.00005 0.00002 0.00002 -0.00006 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00003 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00009 0.00022 0.00015 0.00000 0.00008 -0.00006 0.00000 0.00005 0.00002 0.00003 -0.00008 0.00009 -0.00003 0.00009 0.00004 -0.00004 0.00005 -0.00009 0.00000 0.00012 0.00002 -0.00012 0.00002 0.00002 0.00006 0.00005 -0.00012 0.00000 -0.00001 0.00001 -0.00005 0.00029 -0.00015 -0.00011 0.00011 0.00001 0.00011 -0.00014 0.00028 0.00025 -0.00001 -0.00028 -0.00013 -0.00010 0.00004 0.00002 -0.00007 -0.00012 0.00009 0.00002 -0.00001 -0.00027 0.00028 -0.00029 0.00026 0.00002 0.00006 -0.00002 -0.00004 0.00012 -0.00016 0.00003 0.00006 0.00004 -0.00010 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0.00003 -0.00003 -0.00010 -0.00003 0.00005 0.00010 -0.00024 0.00016 -0.00002 0.00001 -0.00003 0.00012 0.00006 0.00029 0.00050 -0.00007 0.00021 -0.00003 0.00023 -0.00037 -0.00025 -0.00007 0.00033 0.00029 0.00006 -0.00003 0.00000 0.00004 0.00017 -0.00010 -0.00008 0.00010 0.00079 -0.00085 0.00083 -0.00075 -0.00008 -0.00008 0.00004 0.00005 -0.00006 0.00012 -0.00006 -0.00006 0.00007 -0.00001 0.00006 0.00028 -0.00033 0.00003 0.00001 -0.00004 0.00000 -0.00006 0.00006 0.00005 0.00022 0.00002 0.00039 -0.00090 0.00020 -0.00013 0.00006 0.00016 0.00002 -0.00001 -0.00010 0.00040 0.00048 0.00071 0.00072 0.00072 -0.00263 -0.00186 -0.00008 0.00069 0.00143 0.00145 0.00154 -0.00150 -0.00148 -0.00139 -0.00115 -0.00109 0.00150 0.00156 0.00042 0.00119 -0.00050 0.00027 0.00064 0.00056 -0.00005 -0.00064 -0.00039 -0.00098 0.00007 -0.00052 -0.00050 -0.00058 0.00008 0.00000 0.00002 0.00007 -0.00056 -0.00051 0.00175 0.00322 0.00307 0.00182 0.00328 0.00314 -0.00097 -0.00177 -0.00239 -0.00318 -0.00234 -0.00314 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1.94682 1.95864 1.91381 1.92814 1.88128 2.20379 2.24240 1.83698 2.01873 2.15625 2.10815 2.13481 2.06036 2.08800 2.05561 2.10652 2.12105 2.08399 2.11564 2.08354 2.11947 2.08689 2.07681 1.94621 1.94118 1.94455 1.87896 1.88192 1.86748 1.94002 1.83733 1.93297 1.91511 1.91926 1.91763 -3.02139 0.13111 -1.13948 3.07129 0.99955 -2.90434 0.10190 -0.08775 2.91849 1.08022 -1.07246 -3.10095 -1.67948 2.45102 0.42254 -2.99361 0.14587 -0.20333 2.93616 3.13407 -0.01344 0.14961 -2.99790 -3.09828 0.04607 -1.39899 1.75492 0.73778 -2.39150 2.83900 -0.29028 0.04194 -3.11022 -3.11166 0.01935 3.11934 -0.02739 -0.01026 3.12619 -0.14848 1.92475 -2.24533 2.99066 -1.21930 0.89381 -3.04960 0.09808 1.13835 -1.99715 -0.93269 2.21499 3.11794 -0.01802 -0.01222 3.13501 -0.00580 3.13448 3.14101 -0.00190 0.01337 -3.13456 -3.12689 0.00835 3.06409 -1.12150 0.96043 -0.07886 2.01873 -2.18252 -0.00458 -3.13987 3.13148 -0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000048 0.007257 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209519e-06 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 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 9 11 12 12 13 13 14 14 15 16 16 16 17 17 17 11 17 10 4 6 8 10 22 8 29 7 18 19 11 12 9 10 20 21 14 13 23 15 16 15 24 25 26 27 28 30 31 32 1.4216 1.4685 1.2628 1.4306 1.4677 1.3966 1.3807 1.0286 1.3137 1.0349 1.5269 1.1057 1.1024 1.4242 1.4105 1.5369 1.5467 1.105 1.1024 1.4104 1.4205 1.0972 1.414 1.5187 1.415 1.0939 1.0964 1.1035 1.1066 1.1058 1.1064 1.1 1.1058 -DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 11 4 4 6 3 3 10 8 3 3 3 7 7 18 6 6 11 3 3 5 8 8 8 10 10 20 2 2 4 1 1 7 7 7 13 12 12 15 11 11 15 13 13 14 13 13 13 26 26 27 1 1 1 30 30 31 1 3 3 3 4 4 4 5 6 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 6 8 8 10 22 22 29 7 18 19 18 19 19 11 12 12 5 9 9 10 20 21 20 21 21 4 9 9 7 14 14 13 23 23 15 16 16 15 24 24 14 25 25 26 27 28 27 28 28 30 31 32 31 32 32 117.7024 120.0089 110.3324 126.5273 112.5769 117.0238 129.8171 112.5749 114.1963 108.5175 104.4605 110.1935 110.1833 109.0561 120.9576 120.7697 118.2689 121.2932 105.9201 132.7866 105.1504 111.5148 112.2543 109.6225 110.5029 107.793 126.2694 128.4788 105.2508 115.6613 123.5466 120.7894 122.3152 118.0439 119.6402 117.777 120.6667 121.5561 119.4012 121.2201 119.3779 121.4374 119.5721 118.9895 111.504 111.2174 111.409 107.6478 107.8728 106.9767 111.154 105.27 110.7496 109.7297 109.966 109.8732 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 17 17 11 11 11 6 6 8 8 4 4 4 8 8 8 4 4 6 6 3 3 22 22 29 29 3 3 18 18 19 19 6 6 12 12 6 6 11 11 3 3 3 5 5 5 8 8 20 20 21 21 1 1 7 7 7 7 23 23 12 12 16 16 12 12 12 15 15 15 11 11 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 11 11 17 17 17 4 4 4 4 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 7 14 30 31 32 10 22 10 22 7 18 19 7 18 19 5 9 5 9 2 9 2 9 3 9 11 12 11 12 11 12 1 14 1 14 13 23 13 23 10 20 21 10 20 21 2 4 2 4 2 4 15 24 15 24 15 16 15 16 14 25 14 25 26 27 28 26 27 28 13 25 13 -173.1175 7.4886 -65.2694 175.9889 57.2871 -166.2838 5.8338 -5.015 167.1026 61.9049 -61.4347 -177.6636 -96.0878 140.5726 24.3437 -171.4605 8.4137 -11.7066 168.1676 179.5106 -0.8441 8.6625 -171.6921 -177.5209 2.644 -80.1674 100.5585 42.2616 -137.0126 162.6486 -16.6256 2.4067 -178.1813 -178.3014 1.1106 178.7344 -1.5681 -0.5588 179.1387 -8.6036 110.1281 -128.7935 171.2499 -70.0184 51.0599 -174.6432 5.722 65.3629 -114.2718 -53.3016 127.0637 178.6542 -1.0366 -0.7099 179.5993 -0.3822 179.4599 179.925 -0.233 0.807 -179.5668 -179.0336 0.5926 175.6176 -64.2169 55.0345 -4.5464 115.6191 -125.1295 -0.2746 -179.9029 179.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 0 218.14729999999992 AuxInfo=1/0/N:16,17,15,14,12,9,6,13,7,11,8,10,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:32OO1NNN2CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3s5;s8;s2s4s9;s1s7;s7;s12;s11;s13s14;s13;s1;s6;s6;s9;s9;s4;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.362140 0.000000 3.330781 3.514477 0.000000 2.903644 2.314050 1.424076 0.000000 5.303349 4.833201 2.395763 3.532988 0.000000 2.734562 4.623122 1.498095 2.456622 2.951310 0.000000 2.340608 4.738876 2.529226 3.029898 3.528023 1.503362 0.000000 4.457083 3.590372 1.468159 2.318840 1.283714 2.523128 3.134953 0.000000 4.873900 2.472431 2.414293 2.352405 2.556294 3.687034 4.037128 1.520647 0.000000 3.921182 1.207714 2.368947 1.412782 3.668809 3.574029 3.854468 2.404779 1.521430 0.000000 1.386171 4.647406 3.361049 3.277663 4.779759 2.538385 1.415314 4.142507 4.681797 4.068372 0.000000 3.626132 5.516914 3.406898 4.089305 3.442226 2.522630 1.395344 3.462820 4.408632 4.611713 2.412353 0.000000 4.171397 6.136374 4.651020 5.081761 4.635280 3.819781 2.438452 4.624271 5.305692 5.422410 2.789928 1.406218 0.000000 2.468927 5.361096 4.615925 4.447867 5.707482 3.830312 2.455771 5.156842 5.536502 4.964147 1.397118 2.809329 2.434704 0.000000 3.713314 6.058290 5.134390 5.218837 5.634414 4.317344 2.814026 5.345802 5.801286 5.566150 2.406402 2.424591 1.401335 1.398440 0.000000 5.664674 7.246749 5.788737 6.342278 5.203886 5.034019 3.801508 5.473445 6.144837 6.524361 4.283902 2.512807 1.494028 3.803019 2.514081 0.000000 1.448151 4.846034 4.647315 3.926359 6.671752 4.179088 3.679472 5.742450 5.917901 4.745169 2.428194 4.837108 5.084522 2.868285 4.264903 6.553072 0.000000 2.418239 4.985845 2.119908 2.724638 3.956190 1.117652 2.165405 3.438965 4.469994 4.063027 2.712890 3.376489 4.552163 4.078819 4.818755 5.855318 3.761649 0.000000 3.774010 5.510438 2.102928 3.370799 2.661518 1.119636 2.175354 2.732033 4.152771 4.377695 3.429964 2.680795 4.066998 4.599302 4.838855 5.049405 5.214707 1.791235 0.000000 5.797568 2.885049 3.089430 3.040628 3.002882 4.494735 5.048873 2.191146 1.108820 2.172698 5.726226 5.426051 6.370765 6.629131 6.907629 7.142033 6.811797 5.199430 4.844433 0.000000 5.327515 2.822400 3.267588 3.184939 2.921720 4.311639 4.318489 2.199304 1.105521 2.178769 4.909624 4.408580 5.067945 5.514409 5.575904 5.726175 6.299061 5.199847 4.750614 1.771498 0.000000 2.106983 2.698012 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4.088357 1.262829 2.338728 1.380701 3.745975 3.694690 4.269847 2.448834 1.546660 0.000000 1.421568 5.207102 3.303276 3.313105 5.058823 2.568521 1.424241 4.441042 5.175656 4.489712 0.000000 3.701337 6.204668 3.461032 4.248710 3.974938 2.554332 1.410495 4.005738 5.164735 5.194498 2.433272 0.000000 4.264320 7.013745 4.719272 5.272290 5.252434 3.875634 2.479852 5.252420 6.250165 6.152830 2.844953 1.420542 0.000000 2.495184 6.130840 4.589352 4.529480 6.114808 3.866312 2.464566 5.585797 6.252159 5.554548 1.410377 2.814481 2.467498 0.000000 3.768201 6.962930 5.156419 5.364728 6.182827 4.360798 2.834134 5.913938 6.713229 6.289165 2.439436 2.426796 1.413956 1.415002 0.000000 5.782256 8.209018 5.901209 6.577416 5.922432 5.105670 3.865123 6.181855 7.211148 7.330152 4.363532 2.554431 1.518704 3.865240 2.559946 0.000000 1.468470 5.300554 4.659699 3.985488 6.886563 4.285685 3.749183 5.954713 6.258032 5.054931 2.473491 4.904514 5.162380 2.890831 4.304628 6.653913 0.000000 2.591106 5.133791 2.099466 2.795546 3.839402 1.105738 2.172503 3.346691 4.408991 4.101424 2.769255 3.362111 4.572136 4.128959 4.848435 5.877835 3.929506 0.000000 3.887856 5.592384 2.043937 3.370649 2.504363 1.102426 2.169885 2.615938 4.073369 4.373945 3.456020 2.654666 4.065867 4.619131 4.845286 5.051580 5.335468 1.798329 0.000000 5.861010 2.917458 3.036038 3.033156 3.056702 4.460031 5.431719 2.197418 1.104953 2.181951 6.097251 6.110506 7.267035 7.248428 7.756787 8.215975 7.008515 4.949934 4.657207 0.000000 5.709500 2.865978 3.166329 3.125680 2.972897 4.492266 4.997692 2.204673 1.102361 2.191280 5.630492 5.403950 6.339380 6.531690 6.838398 7.146509 6.840428 5.264507 4.738923 1.783408 0.000000 1.973456 2.799047 2.107609 1.028646 4.409494 2.658103 2.984784 3.251819 3.341871 2.187084 2.757365 4.267736 5.148163 3.954235 4.995013 6.566780 2.984108 2.674818 3.694255 4.027279 4.071751 0.000000 4.563232 6.554279 3.551230 4.608986 3.401762 2.729401 2.156083 3.782217 5.095871 5.440748 3.421285 1.097243 2.182563 3.911628 3.425820 2.760412 5.863708 3.641112 2.386418 5.959175 5.301061 4.835143 0.000000 2.774242 6.454614 5.384182 5.087736 7.081734 4.753889 3.462056 6.440479 6.951336 6.064166 2.187492 3.908239 3.448932 1.093893 2.171979 4.730985 2.575706 4.867254 5.591176 7.930439 7.229773 4.363968 5.005429 0.000000 4.658473 7.800305 6.224363 6.359067 7.190025 5.457079 3.930454 6.940701 7.674028 7.218460 3.427698 3.425605 2.175183 2.169790 1.096369 2.770858 4.948085 5.921165 5.921650 8.738936 7.716805 5.952024 4.340098 2.482994 0.000000 6.294112 8.889390 6.813293 7.356835 6.976868 6.012859 4.658211 7.159071 8.102424 8.104954 4.883786 3.472659 2.180107 4.083212 2.670596 1.103514 6.966828 6.716033 6.054486 9.139536 7.996971 7.247970 3.829529 4.754247 2.421024 0.000000 6.246078 8.023768 5.902811 6.591535 5.604805 5.340221 4.235091 5.942119 6.879081 7.157488 4.865112 2.906883 2.178877 4.487934 3.265262 1.106611 7.199295 6.247539 5.225232 7.878717 6.665095 6.727534 2.874230 5.371009 3.498155 1.784029 0.000000 6.269488 8.867012 6.212153 7.066136 6.035820 5.267466 4.200053 6.472744 7.659302 7.892002 4.879743 2.849059 2.180684 4.537301 3.320723 1.105829 7.212349 5.983571 5.015095 8.596675 7.670590 7.087937 2.764385 5.441246 3.584006 1.785953 1.778218 0.000000 6.385119 5.268831 3.248459 4.273434 1.034867 3.989126 4.796359 1.959759 2.760786 4.155594 5.992984 4.818304 6.006632 6.988673 6.982587 6.522370 7.797523 4.853801 3.520898 3.006622 2.852007 5.202279 4.172042 7.947786 7.944075 7.569463 6.054830 6.642060 0.000000 2.133822 5.144805 5.064215 4.227511 7.217652 4.876184 4.165665 6.234471 6.357219 5.083095 2.820645 5.178665 5.244862 2.882614 4.244424 6.678182 1.106410 4.719940 5.940026 7.173251 6.789967 3.280048 6.184686 2.338827 4.743161 6.889809 7.143098 7.378679 8.059013 0.000000 2.053619 5.189324 4.878075 4.058752 7.210729 4.663875 4.456885 6.190348 6.365374 5.063386 3.350636 5.731799 6.144942 3.963378 5.372070 7.653727 1.100034 4.129033 5.723042 6.976445 7.049524 3.035519 6.611500 3.669633 6.045199 8.021860 8.167384 8.171666 8.104522 1.804426 0.000000 2.128347 6.381009 5.381101 4.909668 7.513101 4.736649 4.053874 6.705744 7.172917 6.060644 2.757291 5.067947 5.163171 2.864705 4.201344 6.598914 1.105821 4.306510 5.694983 7.939604 7.757850 3.940844 6.060735 2.403680 4.726176 6.811688 7.288993 7.078920 8.468969 1.811776 1.805532 0.000000 0.6243190 0.3416484 0.2566468 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= 195 195 195 195 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8013 LenP2D= 26380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -779.576252805577 -779.427827378277 0.148425427300 -779.811078264733 -0.383250886456 -779.824478343193 -0.013400078460 -779.907261629288 -0.082783286094 -779.921329322953 -0.014067693666 -779.922504974607 -0.001175651654 -779.922676554448 -0.000171579840 -779.922691015562 -0.000014461114 -779.922711780102 -0.000020764540 -779.922711556638 0.000000223463 -779.922712188592 -0.000000631954 -779.922712255443 -0.000000066851 -779.922712270703 -0.000000015261 -779.922712272968 -0.000000002265 -779.922712273041 -0.000000000073 -779.922712273086 -0.000000000045 -779.922712273086 0.000000000000 -779.922712273 18 7.768731609169e+02 -4.272728675784e+03 1.489201055215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30075018e+00 -1.70291018e-02 1.65812480e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 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 -0.007968872 0.007629780 -0.005123993 -0.018468967 0.050036329 0.060352671 0.007137348 -0.027680496 0.006722908 -0.005608215 0.000224171 0.019994161 0.014977448 -0.006743736 -0.023160544 -0.003766076 -0.000704767 -0.027222026 -0.001373019 -0.000778194 -0.000364535 -0.009530697 0.019139148 -0.006711207 -0.004359232 -0.004705686 0.000821307 0.019322442 -0.027503044 -0.061180395 -0.004847318 -0.008779562 -0.003944215 0.000823485 -0.005725515 -0.000880305 0.003831325 -0.005045257 0.001240939 0.001125064 0.007294024 0.001908689 0.003622097 -0.000487331 0.002651355 0.004978067 -0.010518963 0.003002830 -0.008551365 0.003301040 -0.008148817 -0.002204687 -0.005888610 0.005497478 -0.001855417 0.006716002 0.009535182 0.001735803 0.001783601 -0.001259527 0.001407787 0.001056089 -0.002000135 -0.001653155 -0.001357179 -0.001056450 -0.000786890 -0.000753073 -0.001236479 0.001901110 0.005193975 0.001907456 0.003486617 -0.000782188 0.002504210 0.003827439 0.001328846 0.002018748 -0.001730583 -0.003102674 0.004048262 -0.001423147 -0.002432388 -0.002836418 -0.005044299 -0.005934668 0.012251257 0.001047747 0.003606310 0.007396840 0.002758573 0.007563480 0.003023624 0.007189589 0.004050535 0.000247127 0.061180395 0.013009818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.938396723405 -779.941000092604 -0.002603369200 -779.940997171816 0.000002920789 -779.941001528514 -0.000004356698 -779.941066530374 -0.000065001860 -779.941066228634 0.000000301739 -779.941066764015 -0.000000535380 -779.941067086434 -0.000000322420 -779.941067161116 -0.000000074682 -779.941067162734 -0.000000001618 -779.941067162809 -0.000000000075 -779.941067162839 -0.000000000030 -779.941067162859 -0.000000000021 -779.941067163 13 7.762307397147e+02 -4.206560797246e+03 1.456407526004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 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0.19722 1.17452 0.81425 0.79055 0.19720 0.80712 0.88707 0.79790 0.12006 0.11034 0.10773 1.17445 0.81386 0.76932 0.37050 0.86700 0.80647 0.85635 0.06042 -0.06039 0.12622 1.17439 0.81394 0.75035 0.59043 0.87237 0.93160 0.80991 0.13903 0.22180 0.20870 1.17440 0.81405 0.75618 0.38259 0.86572 0.90335 0.80936 -0.09343 -0.14404 0.07197 1.17431 0.81409 0.74733 0.52227 0.87295 0.93889 0.82709 0.11035 0.12651 0.20617 1.17440 0.81403 0.75142 0.56745 0.88432 0.90794 0.81495 0.21320 0.07860 0.22735 1.17419 0.81432 0.72293 0.73315 0.91533 0.89193 0.92473 0.22304 0.17976 0.23070 1.17435 0.81430 0.74829 0.69087 0.94468 0.72504 0.96241 0.19690 0.08576 0.19007 0.51072 0.23692 0.50454 0.23378 0.50251 0.22350 0.50396 0.22787 0.46854 0.13881 0.51338 0.22762 0.51548 0.24411 0.51617 0.25075 0.51141 0.26639 0.50736 0.25727 0.50825 0.26076 0.50359 0.26146 0.51124 0.25857 0.51240 0.24062 0.51111 0.25688 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 O O N N 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 -0.340570 -0.257715 -0.055008 -0.342952 -0.366537 -0.578783 0.367747 0.142396 -0.622633 0.193252 0.215791 -0.512520 0.459859 -0.339965 -0.433662 -0.810082 -0.532666 0.252361 0.261673 0.273988 0.268173 0.392655 0.259001 0.240415 0.233082 0.222205 0.235371 0.230998 0.234954 0.230188 0.246979 0.232006 0.00000 1.64283786e+00 2.00155858e-01 -2.60584429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1757 0.5087 -0.6623 4.2584 -99.2533 -90.7893 -106.1079 13.5429 8.3875 -9.1271 -0.5365 7.9275 -7.3910 13.5429 8.3875 -9.1271 19.1172 39.0592 -19.3303 36.0576 -52.4726 -8.3448 17.7310 -6.1713 -1.4761 29.7553 -3470.6806 -1639.3179 -541.0146 278.8391 136.2131 172.8333 -79.4956 -18.1343 -50.9403 -865.9068 -743.7853 -418.9896 -100.7283 5.1589 54.5977 0 -779.9410672 5.744E-9 9.284E-5 -0.3988816,5.8939339,-5.4950523,10.0688316,6.235902,-6.7858108 C01 [X(C12H15N3O2)] 1.6428379 0.2001559 -0.2605844 @ 0.000066190 -0.000107999 0.000047413 -0.000028308 0.000030209 0.000018129 -0.000070329 0.000089925 0.000077706 0.000246363 -0.000033437 -0.000022921 -0.000072924 -0.000030550 0.000080932 0.000233554 -0.000004450 -0.000007935 -0.000103130 0.000176171 -0.000080948 0.000127231 -0.000017333 0.000036782 -0.000204853 0.000220679 -0.000294257 -0.000028475 -0.000087569 0.000040637 -0.000123977 0.000054764 -0.000101367 0.000137184 -0.000131728 0.000094707 -0.000331130 -0.000152287 -0.000100701 0.000134345 -0.000094531 0.000030169 -0.000009442 0.000148874 0.000015538 -0.000102203 0.000033194 0.000012894 0.000008843 0.000003136 0.000030911 -0.000056112 0.000004300 0.000007246 0.000000617 -0.000028430 -0.000055384 0.000043215 -0.000050824 0.000126403 0.000094491 -0.000019584 0.000067259 -0.000168301 -0.000085209 0.000032149 0.000001183 0.000026550 0.000056208 -0.000013760 -0.000013371 -0.000002912 -0.000008921 -0.000019871 0.000033641 0.000088035 -0.000043913 -0.000041716 0.000049075 0.000063204 -0.000049271 0.000098590 0.000018725 0.000019337 0.000020600 0.000020827 -0.000076504 -0.000001302 0.000005424 -0.000033312 0.000009813 0.000019859 0.000016920 -0.000036164 0.000005245 0.000022245 218.14729999999992 AuxInfo=1/0/N:16,17,15,14,12,9,6,13,7,11,8,10,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:32OO1NNN2CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3s5;s8;s2s4s9;s1s7;s7;s12;s11;s13s14;s13;s1;s6;s6;s9;s9;s4;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287150 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:16,17,15,14,12,9,6,13,7,11,8,10,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:32OO1NNN2CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3s5;s8;s2s4s9;s1s7;s7;s12;s11;s13s14;s13;s1;s6;s6;s9;s9;s4;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27230.inp" -scrdir="/scratch/" chk=000287150-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 000287150 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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| 0.000474 0.000110 0.081380 0.022107 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.008129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.9814592465 200 468 200 62 62 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 32 32 32 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 0 218.14729999999992 AuxInfo=1/0/N:16,17,15,14,12,9,6,13,7,11,8,10,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:32OO1NNN2CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3s5;s8;s2s4s9;s1s7;s7;s12;s11;s13s14;s13;s1;s6;s6;s9;s9;s4;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.640472 0.000000 3.267428 3.554965 0.000000 2.850148 2.358818 1.430607 0.000000 5.449396 4.959794 2.362746 3.560142 0.000000 2.825967 4.832504 1.467732 2.510217 2.962479 0.000000 2.408914 5.255002 2.514522 3.120931 3.834816 1.526921 0.000000 4.583816 3.684254 1.396645 2.320725 1.313728 2.558336 3.476450 0.000000 5.080881 2.533280 2.343138 2.328506 2.613620 3.772740 4.533157 1.536916 0.000000 4.088358 1.262828 2.338729 1.380701 3.745975 3.694690 4.269847 2.448835 1.546660 0.000000 1.421568 5.207102 3.303277 3.313106 5.058824 2.568522 1.424241 4.441042 5.175656 4.489713 0.000000 3.701337 6.204668 3.461032 4.248709 3.974938 2.554332 1.410495 4.005738 5.164735 5.194498 2.433272 0.000000 4.264321 7.013745 4.719272 5.272290 5.252435 3.875635 2.479852 5.252420 6.250165 6.152831 2.844953 1.420542 0.000000 2.495185 6.130840 4.589352 4.529480 6.114808 3.866313 2.464566 5.585797 6.252158 5.554548 1.410377 2.814481 2.467499 0.000000 3.768201 6.962930 5.156419 5.364728 6.182827 4.360798 2.834134 5.913937 6.713228 6.289165 2.439435 2.426795 1.413956 1.415002 0.000000 5.782257 8.209019 5.901209 6.577416 5.922432 5.105670 3.865124 6.181855 7.211148 7.330153 4.363533 2.554431 1.518704 3.865241 2.559946 0.000000 1.468470 5.300554 4.659699 3.985488 6.886563 4.285685 3.749182 5.954713 6.258031 5.054931 2.473490 4.904513 5.162380 2.890830 4.304628 6.653913 0.000000 2.591105 5.133791 2.099466 2.795546 3.839403 1.105738 2.172502 3.346691 4.408990 4.101424 2.769255 3.362111 4.572136 4.128959 4.848434 5.877835 3.929505 0.000000 3.887856 5.592384 2.043937 3.370649 2.504362 1.102426 2.169886 2.615937 4.073369 4.373946 3.456022 2.654666 4.065867 4.619131 4.845285 5.051580 5.335468 1.798329 0.000000 5.861010 2.917458 3.036038 3.033156 3.056702 4.460031 5.431719 2.197418 1.104953 2.181951 6.097252 6.110507 7.267035 7.248428 7.756787 8.215976 7.008515 4.949934 4.657207 0.000000 5.709499 2.865978 3.166329 3.125680 2.972897 4.492266 4.997692 2.204673 1.102361 2.191280 5.630492 5.403950 6.339379 6.531689 6.838397 7.146509 6.840427 5.264506 4.738923 1.783408 0.000000 1.973455 2.799047 2.107609 1.028647 4.409495 2.658103 2.984784 3.251820 3.341871 2.187084 2.757365 4.267736 5.148163 3.954235 4.995013 6.566780 2.984108 2.674818 3.694255 4.027280 4.071751 0.000000 4.563232 6.554278 3.551230 4.608986 3.401762 2.729401 2.156083 3.782217 5.095870 5.440748 3.421285 1.097244 2.182563 3.911628 3.425820 2.760412 5.863707 3.641111 2.386417 5.959175 5.301060 4.835143 0.000000 2.774243 6.454614 5.384182 5.087736 7.081734 4.753889 3.462055 6.440479 6.951335 6.064167 2.187491 3.908239 3.448932 1.093893 2.171979 4.730985 2.575706 4.867254 5.591176 7.930439 7.229773 4.363968 5.005429 0.000000 4.658474 7.800305 6.224363 6.359066 7.190025 5.457078 3.930454 6.940701 7.674027 7.218460 3.427697 3.425604 2.175182 2.169790 1.096370 2.770857 4.948085 5.921165 5.921650 8.738936 7.716805 5.952023 4.340098 2.482994 0.000000 6.294112 8.889390 6.813293 7.356835 6.976869 6.012859 4.658211 7.159071 8.102424 8.104955 4.883786 3.472659 2.180107 4.083212 2.670595 1.103514 6.966827 6.716033 6.054486 9.139537 7.996970 7.247970 3.829529 4.754247 2.421024 0.000000 6.246078 8.023768 5.902811 6.591535 5.604805 5.340221 4.235090 5.942118 6.879081 7.157488 4.865112 2.906883 2.178877 4.487934 3.265261 1.106611 7.199295 6.247538 5.225232 7.878717 6.665094 6.727534 2.874229 5.371009 3.498155 1.784029 0.000000 6.269488 8.867012 6.212153 7.066136 6.035820 5.267466 4.200053 6.472744 7.659301 7.892002 4.879743 2.849059 2.180683 4.537301 3.320722 1.105828 7.212348 5.983571 5.015095 8.596675 7.670590 7.087937 2.764386 5.441245 3.584005 1.785953 1.778218 0.000000 6.385119 5.268831 3.248460 4.273434 1.034867 3.989127 4.796360 1.959759 2.760786 4.155594 5.992985 4.818304 6.006632 6.988673 6.982587 6.522370 7.797523 4.853801 3.520899 3.006622 2.852006 5.202280 4.172042 7.947786 7.944075 7.569463 6.054829 6.642061 0.000000 2.133823 5.144805 5.064215 4.227512 7.217652 4.876184 4.165665 6.234471 6.357219 5.083096 2.820645 5.178665 5.244862 2.882613 4.244424 6.678182 1.106410 4.719940 5.940026 7.173252 6.789967 3.280048 6.184686 2.338826 4.743161 6.889808 7.143097 7.378679 8.059014 0.000000 2.053619 5.189324 4.878075 4.058752 7.210729 4.663875 4.456885 6.190348 6.365374 5.063386 3.350636 5.731799 6.144943 3.963378 5.372070 7.653728 1.100034 4.129033 5.723042 6.976445 7.049523 3.035519 6.611500 3.669634 6.045199 8.021860 8.167384 8.171666 8.104522 1.804426 0.000000 2.128347 6.381009 5.381101 4.909667 7.513102 4.736649 4.053874 6.705744 7.172917 6.060644 2.757291 5.067947 5.163172 2.864705 4.201345 6.598915 1.105820 4.306510 5.694984 7.939604 7.757850 3.940843 6.060735 2.403681 4.726177 6.811689 7.288994 7.078920 8.468970 1.811776 1.805531 0.000000 C12H15N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:16,17,15,14,12,9,6,13,7,11,8,10,5,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:32OO1NNN2CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s3s5;s8;s2s4s9;s1s7;s7;s12;s11;s13s14;s13;s1;s6;s6;s9;s9;s4;s12;s14;s15;s16;s16;s16;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6243189 0.3416484 0.2566467 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= 8778 NPrTT= 44953 LenC2= 8013 LenP2D= 26380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -779.586134258846 -779.270630261236 0.315503997610 -779.819305091106 -0.548674829870 -779.910462878090 -0.091157786983 -779.924747904053 -0.014285025963 -779.940341773299 -0.015593869246 -779.941005071876 -0.000663298577 -779.941065240712 -0.000060168837 -779.941074294217 -0.000009053505 -779.941072712787 0.000001581431 -779.941071027439 0.000001685347 -779.941073317917 -0.000002290478 -779.941073274438 0.000000043479 -779.941073370545 -0.000000096107 -779.941073373386 -0.000000002841 -779.941073373470 -0.000000000083 -779.941073373505 -0.000000000035 -779.941073373504 0.000000000002 -779.941073374 18 7.762305985365e+02 -4.206560540811e+03 1.456407409655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084726. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.64D-15 1.01D-09 XBig12= 3.64D+02 7.87D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 1.06D+02 2.06D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 3.17D-01 6.93D-02. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 1.17D-04 9.23D-04. 69 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 1.70D-08 9.88D-06. 7 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 8.01D-13 9.38D-08. 3 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 4.63D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.998 -7.417 185.317 4.923 7.122 110.372 278.203 -24.910 365.729 12.813 29.075 207.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1941.400S 2018-04-15T17:41:34.000+02:00 -18.81550 -18.72908 -14.05791 -14.05093 -13.96496 -9.99982 -9.97726 -9.97562 -9.96734 -9.94463 -9.92333 -9.91961 -9.91889 -9.91773 -9.91442 -9.90996 -9.89580 -0.98464 -0.96682 -0.92074 -0.82070 -0.79352 -0.76434 -0.71571 -0.70459 -0.69257 -0.66401 -0.63180 -0.61107 -0.57180 -0.55802 -0.53144 -0.52200 -0.49238 -0.46907 -0.45115 -0.43848 -0.42967 -0.42247 -0.41589 -0.41402 -0.40581 -0.39439 -0.38758 -0.38250 -0.37574 -0.36041 -0.34869 -0.34368 -0.33815 -0.33720 -0.32818 -0.31538 -0.31245 -0.29525 -0.28237 -0.24535 -0.23540 -0.21868 -0.20501 -0.19180 -0.16260 -0.05017 -0.03656 -0.02871 0.00358 0.02091 0.05340 0.07266 0.08054 0.08289 0.09136 0.09782 0.10521 0.12177 0.12375 0.13014 0.13750 0.14743 0.14951 0.15427 0.15659 0.16147 0.16452 0.17070 0.17734 0.18205 0.18514 0.19423 0.20182 0.20667 0.21302 0.22556 0.23701 0.24100 0.24651 0.24894 0.26873 0.27059 0.28532 0.29358 0.30147 0.30408 0.30675 0.31444 0.32124 0.33315 0.34520 0.34815 0.35754 0.36270 0.37512 0.37645 0.38047 0.38488 0.39985 0.40356 0.41208 0.42003 0.42285 0.43506 0.43996 0.44761 0.46221 0.47893 0.49731 0.51285 0.51699 0.51909 0.53732 0.55962 0.57792 0.57896 0.60135 0.61953 0.63128 0.64013 0.65957 0.68377 0.69378 0.70277 0.72075 0.73552 0.77745 0.78645 0.79266 0.81913 0.83413 0.84928 0.85292 0.88298 0.89869 0.91265 0.92452 0.92808 0.95258 0.96970 0.98051 0.99692 1.00629 1.02300 1.04552 1.05664 1.06701 1.09155 1.09944 1.10851 1.11094 1.14120 1.16959 1.18204 1.21655 1.25232 1.27265 1.28788 1.34094 1.34413 1.42549 1.43380 1.47222 1.53752 1.68584 1.77368 22.29227 22.38419 22.47957 22.49806 22.53252 22.57493 22.62054 22.62644 22.63499 22.66957 22.70900 22.78884 31.44281 31.49251 31.54757 41.54185 41.56244 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 O O N N 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 -0.340614 -0.257704 -0.055063 -0.342875 -0.366414 -0.578807 0.367722 0.142242 -0.622679 0.193243 0.216112 -0.512337 0.459718 -0.340112 -0.433734 -0.810154 -0.532583 0.252377 0.261680 0.274013 0.268206 0.392618 0.258981 0.240394 0.233073 0.222218 0.235390 0.231027 0.234965 0.230156 0.246954 0.231983 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 17 O O N N N C C C C C C C C C C C C -0.340614 -0.257704 -0.055063 0.049743 -0.131449 -0.064749 0.367722 0.142242 -0.080460 0.193243 0.216112 -0.253355 0.459718 -0.099718 -0.200662 -0.121518 0.176510 0.00000 1.60991107e+00 3.51885949e-01 -3.00845140e-01 1.72998089e+02 -7.41710535e+00 1.85316746e+02 4.92311149e+00 7.12238821e+00 1.10371516e+02 -3.3415 -0.0005 -0.0005 0.0004 3.6700 6.9495 21.8857 39.9879 53.2212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6755 39.9185 53.2009 64.8597 88.4981 115.1690 138.8976 159.6711 166.1230 202.3407 223.9540 235.0703 282.0367 304.9074 342.8190 348.2286 369.2387 441.1003 451.8317 475.6235 496.3317 531.3544 537.9739 550.5206 581.1066 609.9558 650.8822 667.6339 694.6299 724.1085 732.9533 766.6308 808.4513 821.3999 867.1634 906.2213 919.5364 941.7917 944.7742 949.7287 984.6340 988.1759 1008.5037 1050.1409 1099.1592 1116.6030 1131.5677 1136.4752 1148.1170 1162.4055 1176.3941 1207.3944 1219.3732 1246.6666 1259.6856 1288.4675 1304.8980 1337.6579 1354.7414 1376.3801 1399.1422 1419.2710 1420.1267 1436.5037 1440.9964 1466.5992 1469.5443 1472.2422 1474.7881 1477.9407 1497.3078 1596.9927 1620.3979 1625.4156 1673.6341 2972.0037 2977.1189 3007.4895 3027.6093 3055.5703 3065.9934 3084.6294 3089.4334 3093.4458 3126.0630 3126.9999 3129.9560 3164.4928 3406.0409 3435.4102 6.3733 4.7397 1.0920 4.1090 3.0639 4.2737 3.3040 3.5346 5.6503 4.7589 3.4293 1.2574 4.5209 2.3526 3.5402 3.8642 4.6120 3.4226 3.9878 2.1841 3.4003 3.6150 3.9447 3.7764 7.5183 4.4371 1.6174 2.7195 4.6795 4.3241 1.1443 4.1145 1.4247 3.5907 3.6237 1.5069 2.9057 1.5606 2.4330 1.7658 5.0966 2.5543 1.6305 1.5476 2.3603 1.2599 1.1655 2.1089 1.4390 2.3356 1.5032 2.2046 1.8028 2.9527 2.0039 1.7552 1.6583 2.9413 1.3174 4.6614 1.2652 1.4664 1.9363 1.2044 1.1501 1.0729 1.0460 2.1190 1.0961 1.1319 2.1121 6.8211 6.4887 6.3406 9.3242 1.0319 1.0372 1.0635 1.0624 1.0975 1.1047 1.0990 1.0989 1.1001 1.0921 1.0997 1.0908 1.0942 1.0770 1.0844 0.0018 0.0044 0.0018 0.0102 0.0141 0.0334 0.0376 0.0531 0.0919 0.1148 0.1013 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