Gaussian 09 GINC-KIMIK2072 CBGUSER 000028957 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:7,8,15,13,14,4,11,12,6,5,9,10,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,15.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s2;s3;s1s9;s9;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7821.inp" -scrdir="/scratch/" chk=000028957.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000028957 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 10 5 7 8 6 9 22 5 6 16 17 18 19 20 21 23 24 25 26 27 28 10 11 12 13 29 14 30 15 31 15 32 33 1.2315 1.4578 1.4641 1.464 1.4361 1.3715 1.0148 1.5318 1.5282 1.0957 1.0987 1.0984 1.0967 1.0969 1.0963 1.094 1.0961 1.0967 1.0962 1.0957 1.0957 1.4972 1.3434 1.4831 1.4392 1.0888 1.3357 1.0883 1.3358 1.0886 1.436 1.0885 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 5 5 7 6 6 9 5 5 5 6 6 16 2 2 2 4 4 18 3 3 3 4 4 20 2 2 2 23 23 24 2 2 2 26 26 27 3 3 10 1 1 9 9 9 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 9 22 22 6 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 9 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 110.6199 110.6311 110.2766 123.1601 119.7249 116.9116 114.5974 111.3628 107.2954 109.5937 108.3238 105.1669 111.9567 110.9922 109.8113 108.786 109.0516 106.0518 110.7182 110.0773 111.023 108.0666 109.0884 107.7708 112.0392 112.365 110.2431 108.948 105.1849 107.7266 112.168 110.5762 110.5945 108.3935 108.3911 106.5176 113.7308 121.9494 124.3135 120.278 118.5439 120.9073 129.7882 119.6919 110.4141 127.9291 114.184 117.8535 127.6207 114.6826 117.6675 127.7017 117.6356 114.4692 126.9853 118.0648 114.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 22 22 22 6 6 22 22 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 3 3 11 11 3 3 10 10 1 1 9 9 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 18 19 4 18 19 23 24 25 23 24 25 26 27 28 26 27 28 4 20 21 4 20 21 10 11 10 11 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 1 12 1 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 -62.6972 59.0783 176.0161 174.802 -63.4224 53.5154 68.4813 -54.5686 -174.7443 -168.8113 68.1388 -52.0369 61.5715 -59.553 -177.2941 -61.1294 177.7461 60.0049 176.7345 -63.842 55.4068 -8.6112 110.8123 -129.939 -179.124 0.0004 6.0817 -174.7939 -57.9785 178.9884 63.7455 67.1271 -55.906 -171.1489 -178.2885 58.6783 -56.5646 -57.6972 -178.3236 64.7656 176.2732 55.6468 -61.2641 62.0412 -58.5852 -175.4961 26.5658 -147.3694 -152.5347 33.5301 -174.9483 0.9257 4.0812 179.9552 152.1529 -25.6745 -33.8089 148.3637 -26.0547 155.9757 157.7693 -20.2003 -4.1638 -178.7991 173.5946 -1.0406 0.8682 -178.0977 178.7851 -0.1808 24.6558 -156.3506 -160.5655 18.4281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 198 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= 8001 NPrTT= 40272 LenC2= 7267 LenP2D= 23928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.56D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00231 0.00379 0.00398 0.00720 0.00848 0.00891 0.01510 0.01788 0.01926 0.02040 0.02096 0.02226 0.02227 0.02275 0.02358 0.02488 0.02543 0.02779 0.03551 0.04233 0.04555 0.04799 0.04834 0.05534 0.05659 0.07051 0.07071 0.07450 0.07519 0.08328 0.09276 0.09422 0.12205 0.12801 0.12882 0.14335 0.15712 0.15952 0.15994 0.16001 0.16001 0.16004 0.16012 0.16043 0.16057 0.16107 0.16463 0.17631 0.18457 0.21158 0.21727 0.21917 0.22001 0.22103 0.22665 0.23056 0.24539 0.25320 0.29291 0.29742 0.30061 0.32638 0.33835 0.33901 0.34035 0.34057 0.34087 0.34106 0.34127 0.34150 0.34165 0.34207 0.34361 0.34659 0.34971 0.34976 0.34999 0.35013 0.35290 0.36186 0.36563 0.37552 0.37650 0.39257 0.40272 0.45605 0.49681 0.49827 0.55263 0.55914 0.57582 0.84928 RFO step: Lambda=-2.50861515D-08. 1 2 0.00097058 0.00000041 0.00000026 0.00000010 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 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.45533 2.80179 2.79051 2.79313 2.76981 2.57948 1.96098 2.92443 2.91254 2.08958 2.09517 2.11659 2.09063 2.09900 2.09503 2.08582 2.11683 2.08752 2.11565 2.08637 2.08828 2.85563 2.67411 2.72610 2.67662 2.07403 2.64631 2.07538 2.65656 2.07765 2.68795 2.07779 2.07365 1.97542 1.96757 1.95102 2.21972 2.11800 1.94544 1.96315 1.92264 1.90353 1.89405 1.92143 1.85603 1.96404 1.95111 1.87907 1.90312 1.90149 1.86150 1.92860 1.92039 1.91786 1.92618 1.88334 1.88665 1.93021 1.97201 1.91237 1.88313 1.87774 1.88544 1.98102 1.91490 1.91213 1.88689 1.88144 1.88483 1.91883 2.12440 2.23995 2.02030 2.10543 2.15746 2.26395 2.01431 2.00493 2.29212 1.95131 2.03976 2.26743 1.99867 2.01708 2.27007 2.00305 2.01006 2.21694 2.03469 2.03156 -1.30790 0.84074 2.87970 2.73935 -1.39519 0.64377 0.99476 -1.11817 3.06182 -3.04393 1.12632 -0.97688 1.13172 -0.98119 -3.04754 -1.11692 3.05336 0.98700 2.96077 -1.19101 0.88439 -0.18912 1.94229 -2.26550 -3.12857 0.01569 0.02064 -3.11829 -1.07165 3.03628 1.01093 1.04381 -1.13145 3.12638 3.07467 0.89941 -1.12594 -1.21525 2.93993 0.88196 2.93621 0.80821 -1.24976 0.91148 -1.21652 3.00870 -0.00290 3.13674 3.13581 -0.00774 -3.13324 0.00728 0.01154 -3.13112 3.13935 0.00029 -0.00020 -3.13925 -0.00619 3.13743 3.13647 -0.00310 0.00279 -3.13906 -3.14144 -0.00011 -0.00060 -3.14087 3.13895 -0.00132 0.00044 3.14071 -3.14090 -0.00063 -0.00005 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00011 0.00010 0.00006 0.00005 0.00007 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00007 0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00007 -0.00015 -0.00013 0.00001 -0.00006 0.00004 -0.00009 0.00004 0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00010 0.00011 -0.00010 0.00007 -0.00002 -0.00007 0.00002 0.00014 -0.00006 -0.00001 0.00000 -0.00003 -0.00010 0.00001 0.00011 0.00002 -0.00007 -0.00004 -0.00002 0.00000 0.00003 0.00011 0.00004 -0.00004 -0.00001 0.00005 0.00002 -0.00007 -0.00001 -0.00004 0.00006 0.00009 -0.00015 0.00006 0.00007 -0.00009 0.00002 -0.00002 0.00004 -0.00002 -0.00005 0.00008 -0.00003 0.00040 0.00056 0.00058 0.00065 0.00081 0.00082 0.00044 0.00045 0.00051 0.00018 0.00019 0.00026 0.00006 0.00014 0.00004 0.00020 0.00028 0.00018 -0.00020 -0.00008 -0.00012 -0.00084 -0.00072 -0.00076 -0.00049 -0.00053 0.00010 0.00006 -0.00020 -0.00027 -0.00037 -0.00019 -0.00027 -0.00036 -0.00017 -0.00025 -0.00035 -0.00009 -0.00008 -0.00011 -0.00010 -0.00010 -0.00013 -0.00011 -0.00011 -0.00013 -0.00014 -0.00018 -0.00010 -0.00014 -0.00002 -0.00008 -0.00007 -0.00012 0.00039 0.00022 0.00043 0.00026 -0.00004 0.00000 0.00001 0.00005 -0.00038 -0.00038 -0.00021 -0.00021 0.00019 0.00025 0.00015 0.00021 0.00000 -0.00006 0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00006 0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 -0.00005 0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00007 0.00000 -0.00001 0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00007 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00005 -0.00006 -0.00005 0.00000 0.00011 0.00011 0.00016 0.00011 0.00008 0.00008 -0.00005 -0.00008 -0.00008 -0.00012 -0.00015 -0.00009 0.00006 0.00004 0.00009 -0.00022 -0.00023 -0.00017 -0.00088 -0.00088 -0.00082 -0.00006 -0.00043 0.00054 0.00017 0.00002 0.00003 -0.00004 -0.00003 -0.00001 -0.00008 0.00000 0.00001 -0.00006 -0.00013 -0.00012 -0.00014 -0.00011 -0.00009 -0.00011 -0.00012 -0.00010 -0.00012 -0.00023 -0.00017 0.00018 0.00024 0.00007 0.00010 -0.00037 -0.00035 0.00010 -0.00009 0.00004 -0.00015 0.00016 0.00016 0.00014 0.00013 -0.00008 -0.00008 0.00012 0.00012 0.00011 0.00006 0.00011 0.00006 -0.00009 -0.00004 -0.00009 -0.00004 -0.00010 0.00013 0.00012 0.00012 0.00008 0.00002 -0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00006 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00019 -0.00017 0.00009 -0.00010 0.00000 -0.00014 0.00006 0.00004 0.00001 0.00005 -0.00001 -0.00004 -0.00002 -0.00011 0.00015 -0.00011 0.00012 -0.00004 -0.00007 0.00005 0.00015 -0.00011 0.00003 0.00001 -0.00004 -0.00011 0.00003 0.00009 0.00003 0.00000 -0.00006 -0.00002 -0.00001 0.00002 0.00007 -0.00002 0.00000 0.00002 0.00007 0.00001 -0.00008 -0.00002 -0.00003 0.00005 0.00009 -0.00012 0.00004 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00035 0.00051 0.00057 0.00076 0.00092 0.00098 0.00055 0.00053 0.00060 0.00013 0.00011 0.00018 -0.00006 -0.00001 -0.00005 0.00026 0.00031 0.00027 -0.00042 -0.00031 -0.00029 -0.00172 -0.00161 -0.00159 -0.00055 -0.00096 0.00064 0.00023 -0.00018 -0.00024 -0.00041 -0.00022 -0.00028 -0.00045 -0.00017 -0.00024 -0.00041 -0.00022 -0.00020 -0.00025 -0.00021 -0.00019 -0.00024 -0.00023 -0.00021 -0.00026 -0.00037 -0.00034 0.00008 0.00010 0.00005 0.00002 -0.00044 -0.00047 0.00049 0.00014 0.00047 0.00011 0.00012 0.00016 0.00015 0.00018 -0.00046 -0.00047 -0.00009 -0.00009 0.00029 0.00031 0.00025 0.00027 -0.00008 -0.00010 -0.00008 -0.00010 2.45523 2.80193 2.79063 2.79324 2.76989 2.57950 1.96093 2.92439 2.91255 2.08958 2.09516 2.11659 2.09063 2.09899 2.09502 2.08581 2.11683 2.08750 2.11568 2.08636 2.08827 2.85566 2.67414 2.72610 2.67658 2.07402 2.64625 2.07540 2.65655 2.07767 2.68796 2.07779 2.07364 1.97541 1.96737 1.95085 2.21980 2.11791 1.94544 1.96302 1.92270 1.90357 1.89406 1.92148 1.85602 1.96401 1.95109 1.87896 1.90327 1.90139 1.86162 1.92856 1.92032 1.91791 1.92633 1.88323 1.88667 1.93023 1.97197 1.91226 1.88316 1.87783 1.88547 1.98102 1.91485 1.91210 1.88688 1.88146 1.88490 1.91881 2.12440 2.23997 2.02037 2.10544 2.15738 2.26393 2.01428 2.00498 2.29221 1.95118 2.03979 2.26748 1.99862 2.01708 2.27006 2.00305 2.01007 2.21689 2.03472 2.03157 -1.30756 0.84125 2.88027 2.74010 -1.39427 0.64475 0.99531 -1.11765 3.06241 -3.04380 1.12643 -0.97670 1.13166 -0.98119 -3.04759 -1.11666 3.05367 0.98728 2.96035 -1.19131 0.88410 -0.19083 1.94069 -2.26709 -3.12912 0.01472 0.02128 -3.11807 -1.07182 3.03604 1.01052 1.04359 -1.13173 3.12593 3.07450 0.89917 -1.12635 -1.21547 2.93973 0.88172 2.93600 0.80802 -1.25000 0.91126 -1.21673 3.00844 -0.00326 3.13640 3.13589 -0.00764 -3.13319 0.00730 0.01110 -3.13159 3.13984 0.00043 0.00027 -3.13914 -0.00607 3.13758 3.13662 -0.00292 0.00233 -3.13952 -3.14153 -0.00020 -0.00031 -3.14056 3.13921 -0.00105 0.00035 3.14061 -3.14098 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.003710 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.207839e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 10 5 7 8 6 9 22 5 6 16 17 18 19 20 21 23 24 25 26 27 28 10 11 12 13 29 14 30 15 31 15 32 33 1.2993 1.4826 1.4767 1.4781 1.4657 1.365 1.0377 1.5475 1.5413 1.1058 1.1087 1.1201 1.1063 1.1107 1.1086 1.1038 1.1202 1.1047 1.1196 1.1041 1.1051 1.5111 1.4151 1.4426 1.4164 1.0975 1.4004 1.0982 1.4058 1.0994 1.4224 1.0995 1.0973 -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 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 A57 5 5 7 6 6 9 5 5 5 6 6 16 2 2 2 4 4 18 3 3 3 4 4 20 2 2 2 23 23 24 2 2 2 26 26 27 3 3 10 1 1 9 9 9 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 9 22 22 6 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 9 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 113.183 112.7332 111.7853 127.1803 121.3525 111.4657 112.4803 110.1591 109.0643 108.5209 110.0898 106.3427 112.5314 111.7902 107.6626 109.0407 108.9476 106.6558 110.5006 110.0304 109.8852 110.3619 107.9075 108.0969 110.593 112.9879 109.5705 107.8954 107.5867 108.0279 113.5043 109.7158 109.5568 108.111 107.7986 107.9926 109.9409 121.719 128.3399 115.7546 120.632 123.6132 129.7146 115.4116 114.8738 131.3289 111.8015 116.8694 129.9142 114.5154 115.5703 130.0654 114.7663 115.1682 127.0214 116.5789 116.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 22 22 22 6 6 22 22 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 3 3 11 11 3 3 10 10 1 1 9 9 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 18 19 4 18 19 23 24 25 23 24 25 26 27 28 26 27 28 4 20 21 4 20 21 10 11 10 11 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 1 12 1 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 -74.9373 48.1711 164.9947 156.953 -79.9385 36.8851 56.9956 -64.0665 175.4292 -174.4044 64.5334 -55.9709 64.843 -56.2179 -174.6112 -63.9946 174.9445 56.5512 169.6398 -68.2396 50.6716 -10.8355 111.2851 -129.8037 -179.2537 0.8987 1.1824 -178.6651 -61.4008 173.9659 57.9218 59.8059 -64.8274 179.1284 176.1658 51.5325 -64.5117 -69.6289 168.4454 50.5328 168.2325 46.3068 -71.6059 52.2241 -69.7016 172.3858 -0.166 179.722 179.6687 -0.4433 -179.5215 0.4172 0.6612 -179.4001 179.8714 0.0168 -0.0114 -179.866 -0.3545 179.7613 179.7065 -0.1777 0.16 -179.8547 -179.9913 -0.006 -0.0344 -179.9586 179.8488 -0.0754 0.0251 179.9494 -179.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,4,11,12,6,5,9,10,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,15.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s2;s3;s1s9;s9;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.180116 0.000000 2.729165 3.524456 0.000000 4.849881 2.478258 2.439383 0.000000 4.741572 1.457837 2.982308 1.531827 0.000000 4.147445 3.021093 1.436106 1.528195 2.575005 0.000000 6.516619 1.464081 4.513728 2.931432 2.402529 3.591684 0.000000 5.524799 1.464007 4.529329 3.775859 2.402630 4.341893 2.402595 0.000000 2.370190 4.546866 1.371477 3.751558 4.257764 2.469413 5.530736 5.436348 0.000000 1.231531 5.404417 2.403222 4.806691 5.032813 3.772857 6.592537 6.000930 1.497248 0.000000 3.567184 5.109950 2.373927 4.367087 5.058302 2.868556 5.843648 6.113430 1.343382 2.512794 0.000000 2.337084 6.861421 3.713284 6.129688 6.484878 4.993540 8.003751 7.463503 2.592828 1.483150 3.097566 0.000000 4.259398 6.354936 3.752621 5.798979 6.433102 4.293252 7.065910 7.251521 2.520026 3.112293 1.439201 3.089891 0.000000 3.558545 7.589716 4.460081 6.858113 7.352535 5.542302 8.604800 8.280635 3.155298 2.533607 3.078260 1.335678 2.480775 0.000000 4.263660 7.356945 4.506495 6.767864 7.335339 5.312428 8.203941 8.137486 3.149842 3.126821 2.490510 2.488362 1.335776 1.435970 0.000000 5.908948 2.815635 3.378608 1.095732 2.184025 2.158491 2.685599 4.179232 4.597873 5.780272 4.985984 7.057107 6.381521 7.678162 7.453390 0.000000 4.877709 3.397247 2.692732 1.098713 2.134102 2.144362 3.912792 4.531555 4.016129 4.892657 4.779178 6.130141 6.211605 6.950731 7.048079 1.742915 0.000000 5.604272 2.116366 3.968844 2.153278 1.098382 3.501449 2.662226 2.697230 5.286625 5.993186 6.114410 7.433240 7.506161 8.356160 8.395946 2.480485 2.437505 0.000000 3.877224 2.100424 2.692599 2.155453 1.096698 2.848017 3.356009 2.600277 3.891883 4.367312 4.913995 5.824673 6.241673 6.819195 6.980864 3.073382 2.426803 1.753666 0.000000 4.750684 4.017950 2.085014 2.139726 3.494470 1.096948 4.356639 5.391004 2.811567 4.173148 2.915939 5.168922 4.262246 5.563424 5.284118 2.436631 2.437716 4.283846 3.811743 0.000000 4.575200 2.738007 2.096139 2.152427 2.855707 1.096274 3.128958 4.070543 2.772254 4.151279 2.820520 5.361206 4.119011 5.756383 5.284599 2.488332 3.049253 3.834130 3.275642 1.771772 0.000000 2.373567 3.607975 1.014787 2.545341 2.785906 2.130117 4.756394 4.412920 2.042205 2.480327 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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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 1.13245 0.85924 0.96939 0.85709 1.28424 1.13378 0.98207 0.39566 0.25869 0.35898 1.15938 0.83091 0.83612 0.72625 1.13946 0.93302 0.94969 0.31928 0.06558 0.09866 1.15903 0.83121 0.81709 0.72108 0.99570 0.99618 1.15191 0.14518 0.14087 0.40748 1.17424 0.81413 0.72116 0.65252 0.87782 0.90443 0.90113 0.12940 0.18072 0.17818 1.17430 0.81418 0.73323 0.60267 0.93197 0.90215 0.81701 0.20968 0.13271 0.03639 1.17423 0.81427 0.73182 0.61471 0.85288 0.85903 0.95805 0.07440 0.10962 0.16399 1.17424 0.81431 0.73471 0.68198 0.88177 0.86778 0.95210 0.17035 0.13843 0.23391 1.17425 0.81428 0.73639 0.67425 0.92634 0.87794 0.89413 0.19771 0.16563 0.16663 1.17437 0.81392 0.77366 0.27408 0.84016 0.95699 0.79898 -0.03448 -0.08330 0.14554 1.17451 0.81382 0.78832 0.36151 0.92583 0.87314 0.71799 0.09641 0.08489 0.18071 1.17423 0.81412 0.74409 0.50870 0.91214 0.92661 0.83745 0.11505 0.08528 0.21992 1.17438 0.81400 0.75829 0.50891 0.89924 0.93042 0.79746 0.00266 0.15014 0.23841 1.17439 0.81401 0.75778 0.50206 0.91533 0.91204 0.79553 0.00610 0.16277 0.17902 1.17441 0.81405 0.76117 0.49167 0.95415 0.89655 0.77051 0.10969 0.01892 0.17977 1.17432 0.81411 0.75273 0.49129 0.93601 0.88876 0.82424 0.09118 0.06905 0.18503 0.51851 0.24971 0.51689 0.26464 0.52043 0.28406 0.52127 0.25468 0.52031 0.26029 0.51511 0.24535 0.49372 0.19052 0.51982 0.24739 0.51759 0.28734 0.51627 0.25460 0.51813 0.29341 0.51609 0.24351 0.51672 0.25546 0.52117 0.24005 0.51492 0.24213 0.52131 0.26787 0.52077 0.26595 0.52066 0.26428 -2.1888 -2.7189 -1.3949 3.7589 -74.5012 -93.1828 -90.0439 -1.7765 1.7283 -3.3603 11.4081 -7.2735 -4.1346 -1.7765 1.7283 -3.3603 59.6127 -21.8030 0.3351 7.6928 5.1029 10.4937 4.2332 3.4175 0.0176 -11.9074 -4423.4630 -853.0611 -504.0951 41.4539 6.5808 -16.0926 -20.8390 -3.2727 -3.0794 -913.5925 -878.9046 -211.8031 -41.7570 9.3312 -3.1737 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 0 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,4,11,12,6,5,9,10,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,15.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s2;s3;s1s9;s9;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580387 0.000000 2.543752 3.778848 0.000000 4.538602 2.520226 2.471053 0.000000 4.700143 1.482645 3.092851 1.547540 0.000000 3.978894 3.058345 1.465721 1.541251 2.567943 0.000000 6.937353 1.476673 4.937543 3.152277 2.470342 3.896008 0.000000 5.858102 1.478058 4.557858 3.807037 2.465078 4.209578 2.446484 0.000000 2.382857 4.730629 1.365005 3.790370 4.293454 2.535694 5.946680 5.290625 0.000000 1.299303 5.657407 2.356638 4.750209 5.040255 3.788240 6.999908 5.971133 1.511136 0.000000 3.731253 5.176200 2.428323 4.485167 5.075223 2.995032 6.235086 5.771827 1.415076 2.634188 0.000000 2.383131 6.896315 3.724919 6.160701 6.407109 5.094250 8.259137 7.063590 2.603491 1.442590 3.188863 0.000000 4.529491 6.407308 3.780670 5.898513 6.421438 4.403548 7.462860 6.846256 2.563206 3.258936 1.416407 3.170615 0.000000 3.726156 7.576172 4.531700 6.986101 7.294974 5.724410 8.878335 7.739241 3.210578 2.590412 3.171445 1.400366 2.531294 0.000000 4.551974 7.403970 4.577857 6.908592 7.324462 5.486621 8.578987 7.672082 3.222625 3.268577 2.556892 2.558994 1.405792 1.422402 0.000000 5.605410 2.785108 3.404489 1.105758 2.190214 2.163532 2.865266 4.225800 4.653915 5.743429 5.130134 7.129019 6.520376 7.862059 7.645900 0.000000 4.297570 3.460760 2.673737 1.108716 2.178297 2.186008 4.087702 4.614049 4.025813 4.737910 4.929552 6.174366 6.334130 7.136582 7.223548 1.772536 0.000000 5.383086 2.164633 4.037162 2.186400 1.120050 3.522702 2.681483 2.922941 5.292760 5.909704 6.152264 7.295298 7.510533 8.271584 8.381116 2.554617 2.452496 0.000000 3.841325 2.101789 2.748345 2.175002 1.106313 2.787597 3.387692 2.525964 3.815621 4.290730 4.787094 5.618061 6.067238 6.597456 6.796734 3.094935 2.529270 1.785711 0.000000 4.539244 3.991798 2.120698 2.191013 3.520590 1.110745 4.579564 5.237147 2.926594 4.238678 3.108031 5.452835 4.434084 5.958318 5.590994 2.422600 2.597264 4.357011 3.841992 0.000000 4.564029 2.618315 2.117272 2.157619 2.712916 1.108641 3.427269 3.696297 2.819438 4.185751 2.896823 5.361409 4.205893 5.810264 5.391211 2.549931 3.081506 3.768548 2.998974 1.796624 0.000000 1.935868 4.020648 1.037705 2.614481 3.032130 2.192696 5.239333 4.674401 1.994183 2.305553 3.301456 3.747424 4.554389 4.809048 5.136031 3.670532 2.468422 3.790476 2.462747 2.870396 2.955076 0.000000 7.046287 2.132004 4.829694 2.822519 2.717816 3.570224 1.103771 3.405703 5.893615 7.064641 6.107828 8.360774 7.374683 8.950154 8.575794 2.190119 3.744018 2.951571 3.763856 4.018355 3.214821 5.213127 0.000000 7.480414 2.174251 5.677663 3.688775 2.816161 4.716719 1.120178 2.791931 6.775404 7.705928 7.202874 9.003821 8.462691 9.726134 9.528422 3.380593 4.430958 2.564274 3.717015 5.413236 4.406625 5.811603 1.798044 0.000000 7.616920 2.119827 5.583812 4.078696 3.416989 4.546483 1.104666 2.665606 6.428438 7.541242 6.519181 8.703485 7.624680 9.186386 8.767339 3.775929 5.085018 3.728419 4.206419 5.189599 3.848035 6.002074 1.781970 1.800277 0.000000 6.401688 2.181276 5.328131 4.321939 2.822755 5.010864 2.795263 1.119556 6.159036 6.700531 6.772529 7.819407 7.875767 8.601617 8.645354 4.697063 4.975965 2.851230 2.883492 6.037973 4.643940 5.269003 3.822742 2.677381 3.108252 0.000000 5.054620 2.122415 4.115024 3.965187 2.691257 4.125130 3.398931 1.104061 4.671472 5.160660 5.248859 6.165165 6.244344 6.868259 6.920540 4.623336 4.666623 3.309007 2.288338 5.212863 3.682517 4.160600 4.233518 3.811689 3.656959 1.800233 0.000000 6.659738 2.121166 5.250863 4.594037 3.413288 4.809135 2.670461 1.105071 5.829671 6.606454 6.076707 7.589751 7.023349 8.100697 7.887867 4.873095 5.509153 3.905557 3.559327 5.764691 4.080344 5.519204 3.661575 3.117544 2.410693 1.797480 1.787142 0.000000 4.508391 4.765661 2.609242 4.109066 4.820126 2.583403 5.625261 5.540864 2.130709 3.565003 1.097529 4.270562 2.125683 4.244154 3.468440 4.550248 4.708673 5.900969 4.772418 2.534811 2.279520 3.624673 5.382755 6.651711 5.848237 6.578167 5.218544 5.760654 0.000000 2.514416 7.553749 4.464392 6.807198 6.955963 5.900955 8.959658 7.618566 3.522783 2.112819 4.264621 1.098242 4.250152 2.134790 3.490922 7.828560 6.698573 7.746712 6.069240 6.306845 6.246464 4.256468 9.114296 9.619590 9.456181 8.267182 6.661925 8.210936 5.333405 0.000000 5.587503 6.796058 4.544307 6.408072 6.980585 4.882689 7.702061 7.281108 3.474748 4.335549 2.123045 4.251074 1.099446 3.466394 2.125852 6.883552 6.946136 8.086735 6.758072 4.785513 4.527819 5.419644 7.555531 8.759698 7.740865 8.359249 6.787312 7.319963 2.334258 5.317661 0.000000 4.485362 8.589951 5.587612 8.047044 8.306859 6.813931 9.917550 8.661380 4.289476 3.499985 4.250805 2.111873 3.460071 1.099518 2.135977 8.942916 8.158642 9.259825 7.554718 7.045093 6.899733 5.784858 10.024110 10.748879 10.207784 9.492660 7.740039 9.004122 5.308162 2.357408 4.260732 0.000000 5.611575 8.326713 5.642547 7.925285 8.341338 6.470155 9.457962 8.553334 4.298424 4.342268 3.485249 3.482369 2.135604 2.148336 1.097328 8.614469 8.276501 9.413954 7.836326 6.513870 6.297292 6.229584 9.451966 10.439499 9.563458 9.551073 7.810623 8.675376 4.256893 4.279662 2.371335 2.377939 0.000000 1.0955844 0.2652631 0.2516172 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= 182 182 182 182 182 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 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 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= 8001 NPrTT= 40272 LenC2= 7236 LenP2D= 23767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.20D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.547914043752 -651.657002872967 -0.109088829215 -651.769598732154 -0.112595859187 -649.124941099479 2.644657632675 -651.595855998902 -2.470914899423 -651.847296131730 -0.251440132827 -651.857338860533 -0.010042728803 -651.859082398449 -0.001743537916 -651.859300051004 -0.000217652555 -651.859306410815 -0.000006359811 -651.859341634451 -0.000035223636 -651.859341788542 -0.000000154090 -651.859342017733 -0.000000229192 -651.859342069010 -0.000000051277 -651.859342132012 -0.000000063002 -651.859342133465 -0.000000001452 -651.859342133627 -0.000000000162 -651.859342133632 -0.000000000005 -651.859342133660 -0.000000000028 -651.859342134 19 6.496214593599e+02 -3.465629206874e+03 1.190171896327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61140001e-01 -1.06971369e+00 -5.48810375e-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 33 8 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 1 1 1 -0.039283705 0.057078056 0.000812691 0.001642575 -0.002787858 0.006979070 0.008300316 0.005943378 0.001868153 0.000568077 0.005155553 -0.008407032 0.010464938 -0.005100651 -0.003692147 -0.011888112 -0.002711270 -0.004261955 0.003977797 -0.009284213 0.010361859 0.008075892 0.000852316 0.008188803 -0.009378678 0.039754762 -0.017075228 0.040108147 -0.036259998 -0.002435671 0.021973007 -0.056093516 0.019367444 -0.035388481 0.018946508 -0.014897758 -0.044677380 -0.014698275 -0.003891598 0.027982894 -0.031339794 0.015107154 0.046419455 0.020765530 0.002631528 -0.002904718 -0.004761279 0.000538748 0.000901549 0.003361999 -0.007077524 -0.012896649 0.004335658 -0.007994479 0.003459673 0.005017540 0.004178995 0.003596068 -0.008820100 -0.005663888 0.000595848 -0.002212685 0.007839738 -0.002176624 0.007494634 0.003291346 0.003081440 -0.003114700 -0.005433632 -0.013124558 0.002132210 -0.007779288 -0.001103810 0.000746417 0.005988698 -0.013204515 0.006589359 -0.003347250 0.004247033 0.004232167 -0.001525094 -0.001546963 -0.003531060 0.004637954 -0.010025937 -0.000473759 0.000601780 -0.001790617 0.007721890 -0.001132676 0.000383215 -0.007728387 0.000340959 0.007477161 0.003551319 0.000780550 0.006135663 -0.004761752 0.001099749 0.057078056 0.015861434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.896747745932 -651.896784010667 -0.000036264735 -651.896783926665 0.000000084002 -651.896784123100 -0.000000196435 -651.896784166700 -0.000000043600 -651.896784174230 -0.000000007529 -651.896784176894 -0.000000002665 -651.896784176931 -0.000000000036 -651.896784176961 -0.000000000030 -651.896784177 9 6.485337429201e+02 -3.434449520959e+03 1.175219704951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 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 -18.723176 -14.023116 -13.993686 -9.966485 -9.959788 -9.935980 -9.923953 -9.919070 -9.916589 -9.914469 -9.911949 -9.911546 -9.907786 -9.906141 -9.902777 -0.920754 -0.861273 -0.838121 -0.752392 -0.720238 -0.693381 -0.667699 -0.639511 -0.635687 -0.584648 -0.580228 -0.557973 -0.519556 -0.494891 -0.481180 -0.448782 -0.435691 -0.431474 -0.424160 -0.415034 -0.408254 -0.391046 -0.387979 -0.366826 -0.359103 -0.353803 -0.345167 -0.341906 -0.338413 -0.326922 -0.319935 -0.311932 -0.308480 -0.304218 -0.301919 -0.292401 -0.277662 -0.223036 -0.193149 -0.174353 -0.164894 -0.079447 -0.070589 0.065970 0.072049 0.077074 0.085153 0.086148 0.094187 0.101205 0.103926 0.107493 0.112955 0.122801 0.136488 0.138795 0.146824 0.149943 0.158183 0.164906 0.167510 0.177125 0.184134 0.187457 0.191707 0.201104 0.209002 0.210207 0.215477 0.222993 0.231671 0.239671 0.243820 0.258850 0.260914 0.264386 0.273194 0.280117 0.292906 0.307663 0.311616 0.327603 0.332086 0.338417 0.344072 0.348588 0.353892 0.356346 0.358265 0.367549 0.374137 0.377417 0.379924 0.388671 0.392384 0.408673 0.412242 0.423716 0.439141 0.446452 0.453475 0.470504 0.473832 0.485500 0.491380 0.516553 0.549882 0.569847 0.580377 0.600291 0.611726 0.627618 0.653039 0.659510 0.670848 0.703646 0.746599 0.755455 0.765095 0.794968 0.810030 0.834175 0.862692 0.884112 0.901792 0.904403 0.928028 0.937495 0.947148 0.950721 0.972495 0.977135 0.986257 0.994864 1.032711 1.044816 1.068491 1.075921 1.091511 1.116290 1.120680 1.128678 1.135078 1.147098 1.185930 1.191203 1.218171 1.258628 1.266828 1.318803 1.356573 1.391569 1.464275 1.473844 1.523876 1.741764 22.265370 22.494674 22.538931 22.546336 22.558651 22.591947 22.604988 22.613625 22.634332 22.657604 22.702121 22.750287 31.514879 31.535015 41.588121 29.118030 22.044660 22.050404 15.955937 15.955596 15.958561 15.958812 15.955801 15.955980 15.957806 15.954813 15.957885 15.957090 15.955759 15.954622 2.376967 2.049010 1.759689 1.543021 1.506534 1.636055 1.673950 1.422794 1.488769 1.516282 1.616067 1.516918 1.420008 1.374807 1.393850 1.302976 1.086699 1.086170 1.262755 1.278842 1.282413 1.060408 1.228473 1.207413 1.251597 1.524852 1.099916 1.478113 1.387077 1.156243 1.328890 1.359838 1.389107 1.611110 1.317650 1.229459 1.259448 1.518134 2.347627 1.563063 1.662123 1.531612 1.695095 1.158786 1.615321 1.255499 1.844281 1.228979 1.237265 1.253628 1.308364 1.224711 1.192807 1.248586 1.326117 1.349613 1.262590 1.226727 1.264087 1.359517 1.165620 1.132016 1.438957 1.291039 1.399112 1.261696 1.393669 1.470457 1.389547 1.399460 1.251998 1.524450 1.313086 1.436736 1.297472 1.437562 1.503816 1.522451 1.580874 1.353574 1.539714 1.655639 1.369626 1.550173 1.844247 1.943925 1.535538 2.144581 1.895303 1.733748 1.783886 2.254325 2.051619 1.697147 2.274160 2.126476 1.841135 1.899902 2.068054 2.025463 1.964310 2.275669 1.888121 1.977193 1.808786 2.287697 1.847319 2.523861 2.502927 2.318959 2.162480 2.115308 2.129707 2.230244 2.155305 2.017676 2.555093 2.214147 2.744238 2.492096 2.430873 2.807264 2.687383 2.843530 2.829571 2.984454 2.956623 2.995758 2.897221 2.924808 2.924993 2.836887 2.861245 2.980813 2.792326 2.751970 2.612270 2.888651 2.692246 2.639045 2.656591 2.641258 2.646201 2.603078 2.689954 2.577004 2.804988 2.656042 2.641566 2.776833 2.778948 2.874457 3.193167 3.648382 3.864705 5.204508 57.418482 57.398619 57.398128 57.405841 57.408103 57.397560 57.391669 57.400406 57.398460 57.378384 57.384583 57.387617 80.072154 80.072148 105.842340 6.485337429201D+02 PT3160.900S Wed May 3 13:19:50 2017 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 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 H H H -0.231603 -0.058352 -0.365748 -0.533744 -0.354298 -0.352995 -0.649577 -0.627553 0.340090 -0.017128 -0.337590 -0.273905 -0.219034 -0.170892 -0.226733 0.231787 0.218466 0.195515 0.224050 0.219392 0.239543 0.315760 0.232787 0.195070 0.229128 0.188463 0.240406 0.227819 0.238783 0.242948 0.210814 0.213277 0.215052 0.00000 -9.93598 -9.92395 -9.91907 -9.91659 -9.91447 -9.91195 -9.91155 -9.90779 -9.90614 -9.90278 -0.92075 -0.86127 -0.83812 -0.75239 -0.72024 -0.69338 -0.66770 -0.63951 -0.63569 -0.58465 -0.58023 -0.55797 -0.51956 -0.49489 -0.48118 -0.44878 -0.43569 -0.43147 -0.42416 -0.41503 -0.40825 -0.39105 -0.38798 -0.36683 -0.35910 -0.35380 -0.34517 -0.34191 -0.33841 -0.32692 -0.31994 -0.31193 -0.30848 -0.30422 -0.30192 -0.29240 -0.27766 -0.22304 -0.19315 -0.17435 -0.16489 -0.07945 -0.07059 0.06597 0.07205 0.07707 0.08515 0.08615 0.09419 0.10120 0.10393 0.10749 0.11295 0.12280 0.13649 0.13880 0.14682 0.14994 0.15818 0.16491 0.16751 0.17713 0.18413 0.18746 0.19171 0.20110 0.20900 0.21021 0.21548 0.22299 0.23167 0.23967 0.24382 0.25885 0.26091 0.26439 0.27319 0.28012 0.29291 0.30766 0.31162 0.32760 0.33209 0.33842 0.34407 0.34859 0.35389 0.35635 0.35827 0.36755 0.37414 0.37742 0.37992 0.38867 0.39238 0.40867 0.41224 0.42372 0.43914 0.44645 0.45347 0.47050 0.47383 0.48550 0.49138 0.51655 0.54988 0.56985 0.58038 0.60029 0.61173 0.62762 0.65304 0.65951 0.67085 0.70365 0.74660 0.75546 0.76509 0.79497 0.81003 0.83418 0.86269 0.88411 0.90179 0.90440 0.92803 0.93749 0.94715 0.95072 0.97250 0.97714 0.98626 0.99486 1.03271 1.04482 1.06849 1.07592 1.09151 1.11629 1.12068 1.12868 1.13508 1.14710 1.18593 1.19120 1.21817 1.25863 1.26683 1.31880 1.35657 1.39157 1.46428 1.47384 1.52388 1.74176 22.26537 22.49467 22.53893 22.54634 22.55865 22.59195 22.60499 22.61362 22.63433 22.65760 22.70212 22.75029 31.51488 31.53501 41.58812 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 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85921 0.96657 0.88687 1.20463 1.12995 1.03319 0.40728 0.33935 0.36938 1.15939 0.83098 0.83133 0.72645 1.08216 1.02127 0.90736 0.26902 0.19596 0.07752 1.15913 0.83110 0.82191 0.74965 0.98440 1.02373 1.10242 0.13308 0.20914 0.38005 1.17429 0.81416 0.72307 0.64895 0.87108 0.89774 0.89251 0.13179 0.16408 0.15831 1.17436 0.81422 0.73175 0.62145 0.92396 0.88021 0.81725 0.20123 0.12634 0.04444 1.17429 0.81428 0.73114 0.63448 0.82342 0.85474 0.96350 0.06733 0.11198 0.18093 1.17430 0.81435 0.73389 0.68718 0.83490 0.89272 0.94698 0.13291 0.17139 0.22908 1.17431 0.81434 0.73491 0.68200 0.94213 0.88003 0.84908 0.22602 0.17127 0.13654 1.17447 0.81394 0.77181 0.36109 0.83646 0.92496 0.78512 -0.02689 -0.08712 0.12042 1.17453 0.81387 0.78353 0.34809 0.89512 0.84200 0.76645 0.07237 0.07928 0.15906 1.17431 0.81412 0.74681 0.52605 0.91134 0.89820 0.82693 0.10813 0.11553 0.20625 1.17440 0.81405 0.75456 0.53948 0.88020 0.92615 0.80246 0.05240 0.14788 0.20114 1.17445 0.81405 0.75844 0.53218 0.89241 0.91955 0.77797 -0.01209 0.12457 0.19192 1.17446 0.81407 0.76026 0.51730 0.91069 0.90250 0.77500 0.12994 0.00812 0.17914 1.17438 0.81415 0.75161 0.52246 0.90385 0.89421 0.81637 0.10715 0.02203 0.22644 0.51400 0.27144 0.51118 0.27247 0.51175 0.29285 0.51516 0.26334 0.51321 0.26229 0.50669 0.24397 0.46982 0.18643 0.51548 0.26234 0.50827 0.30065 0.51311 0.26094 0.50904 0.30083 0.51323 0.25197 0.51314 0.26666 0.51707 0.25249 0.51078 0.25818 0.51674 0.28228 0.51615 0.27898 0.51639 0.27357 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 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 H H H -0.328946 -0.101438 -0.394617 -0.475983 -0.335207 -0.356075 -0.617705 -0.610611 0.325745 0.065690 -0.327672 -0.292712 -0.173446 -0.171473 -0.232648 0.214565 0.216353 0.195392 0.221506 0.224498 0.249338 0.343742 0.222179 0.191077 0.225941 0.190138 0.234802 0.220201 0.230433 0.231047 0.200975 0.204867 0.210044 0.00000 -9.63728796e-01 -1.20929460e+00 4.13089649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4496 -3.0737 1.0500 4.0682 -75.8144 -93.3547 -92.4447 -2.1498 6.3130 3.4076 11.3902 -6.1501 -5.2401 -2.1498 6.3130 3.4076 54.4098 -16.6459 25.7433 13.3189 6.5966 30.7771 -1.2379 -4.3205 22.4944 -2.7903 -4487.0729 -798.6481 -682.2629 -0.6048 75.8519 -78.7696 66.2507 -10.8244 54.6325 -893.0221 -904.6749 -255.5886 -4.3550 31.1032 -32.4325 0 -651.8967842 5.703E-9 1.733E-5 8.4683629,-4.5724487,-3.8959142,-1.5983552,4.6935866,2.5334642 C01 [X(C12H18N2O1)] -0.9637288 -1.2092946 0.4130896 @ 0.000027310 -0.000037306 0.000022277 0.000036648 -0.000032922 0.000012271 0.000000616 0.000031795 0.000042422 -0.000002870 0.000010386 0.000003667 -0.000003653 0.000028646 -0.000037066 -0.000015748 -0.000020384 -0.000016007 -0.000032839 -0.000028113 0.000001357 -0.000005725 0.000016895 0.000028473 0.000021887 -0.000006253 -0.000056699 -0.000034284 0.000066141 -0.000021077 0.000012505 -0.000028282 0.000022949 0.000001349 -0.000026704 0.000025898 -0.000011517 0.000016049 -0.000020448 -0.000008516 0.000009490 -0.000011453 0.000008469 -0.000002325 0.000002861 -0.000000006 0.000001321 0.000000475 -0.000005298 -0.000000224 0.000004420 -0.000001220 0.000001530 0.000013970 0.000005822 -0.000007777 0.000008290 0.000009018 0.000009424 0.000002085 -0.000007315 0.000000643 -0.000003910 0.000001517 -0.000013820 -0.000009974 0.000001092 0.000004732 0.000004090 0.000002853 0.000001167 0.000003920 0.000005803 0.000004973 0.000002154 -0.000000579 -0.000000507 0.000005581 -0.000001063 -0.000003939 -0.000001823 0.000001711 -0.000005593 -0.000000765 -0.000005144 0.000009466 0.000002761 -0.000003203 0.000007265 -0.000004356 -0.000000177 -0.000002520 -0.000002958 0.000001285 -0.000000682 -0.000008971 0.000001272 -0.000002574 -0.000014413 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,4,11,12,6,5,9,10,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,15.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s2;s3;s1s9;s9;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000028957 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:7,8,15,13,14,4,11,12,6,5,9,10,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,15.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s2;s3;s1s9;s9;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29827.inp" -scrdir="/scratch/" chk=000028957-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 000028957 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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| 0.000182 0.000059 0.096131 0.030061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.7992875290 186 432 186 56 56 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 0 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,4,11,12,6,5,9,10,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,15.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s2;s3;s1s9;s9;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580387 0.000000 2.543753 3.778848 0.000000 4.538603 2.520225 2.471053 0.000000 4.700143 1.482645 3.092850 1.547539 0.000000 3.978894 3.058345 1.465720 1.541251 2.567943 0.000000 6.937354 1.476674 4.937543 3.152276 2.470342 3.896009 0.000000 5.858103 1.478059 4.557858 3.807036 2.465079 4.209578 2.446484 0.000000 2.382858 4.730628 1.365005 3.790370 4.293454 2.535694 5.946680 5.290625 0.000000 1.299304 5.657407 2.356638 4.750209 5.040255 3.788240 6.999909 5.971134 1.511136 0.000000 3.731253 5.176199 2.428323 4.485166 5.075223 2.995032 6.235086 5.771827 1.415075 2.634187 0.000000 2.383131 6.896315 3.724920 6.160701 6.407109 5.094250 8.259138 7.063590 2.603491 1.442590 3.188863 0.000000 4.529491 6.407308 3.780670 5.898513 6.421438 4.403548 7.462861 6.846256 2.563206 3.258936 1.416407 3.170616 0.000000 3.726156 7.576171 4.531700 6.986101 7.294974 5.724410 8.878335 7.739241 3.210577 2.590411 3.171445 1.400366 2.531294 0.000000 4.551974 7.403970 4.577857 6.908592 7.324462 5.486622 8.578988 7.672083 3.222625 3.268577 2.556892 2.558994 1.405793 1.422401 0.000000 5.605410 2.785108 3.404488 1.105758 2.190213 2.163531 2.865266 4.225799 4.653914 5.743428 5.130134 7.129019 6.520375 7.862058 7.645900 0.000000 4.297571 3.460760 2.673737 1.108716 2.178297 2.186008 4.087701 4.614049 4.025814 4.737911 4.929552 6.174367 6.334130 7.136582 7.223549 1.772535 0.000000 5.383087 2.164633 4.037162 2.186400 1.120051 3.522702 2.681484 2.922941 5.292760 5.909704 6.152264 7.295299 7.510534 8.271584 8.381117 2.554617 2.452496 0.000000 3.841325 2.101789 2.748346 2.175001 1.106313 2.787597 3.387692 2.525964 3.815621 4.290730 4.787094 5.618062 6.067239 6.597456 6.796735 3.094934 2.529270 1.785711 0.000000 4.539244 3.991797 2.120698 2.191013 3.520589 1.110744 4.579564 5.237146 2.926594 4.238678 3.108031 5.452835 4.434084 5.958317 5.590995 2.422599 2.597263 4.357011 3.841992 0.000000 4.564030 2.618314 2.117271 2.157619 2.712915 1.108642 3.427269 3.696297 2.819438 4.185752 2.896824 5.361409 4.205893 5.810264 5.391211 2.549931 3.081506 3.768548 2.998974 1.796624 0.000000 1.935869 4.020648 1.037706 2.614481 3.032129 2.192696 5.239333 4.674401 1.994184 2.305553 3.301456 3.747425 4.554389 4.809048 5.136031 3.670532 2.468423 3.790476 2.462748 2.870395 2.955076 0.000000 7.046288 2.132003 4.829693 2.822519 2.717815 3.570224 1.103770 3.405702 5.893615 7.064640 6.107827 8.360774 7.374683 8.950154 8.575794 2.190120 3.744018 2.951571 3.763856 4.018354 3.214820 5.213126 0.000000 7.480414 2.174251 5.677662 3.688774 2.816161 4.716718 1.120177 2.791931 6.775404 7.705928 7.202873 9.003821 8.462690 9.726133 9.528422 3.380593 4.430958 2.564274 3.717015 5.413235 4.406624 5.811603 1.798043 0.000000 7.616920 2.119827 5.583811 4.078696 3.416989 4.546483 1.104666 2.665605 6.428437 7.541241 6.519180 8.703485 7.624679 9.186386 8.767339 3.775929 5.085018 3.728419 4.206419 5.189598 3.848034 6.002074 1.781970 1.800277 0.000000 6.401688 2.181277 5.328131 4.321939 2.822756 5.010864 2.795264 1.119556 6.159036 6.700531 6.772528 7.819407 7.875767 8.601616 8.645354 4.697063 4.975966 2.851231 2.883492 6.037972 4.643940 5.269003 3.822741 2.677381 3.108252 0.000000 5.054621 2.122415 4.115024 3.965187 2.691257 4.125130 3.398932 1.104062 4.671472 5.160660 5.248858 6.165165 6.244344 6.868258 6.920540 4.623335 4.666623 3.309008 2.288338 5.212863 3.682516 4.160600 4.233518 3.811689 3.656958 1.800233 0.000000 6.659738 2.121166 5.250863 4.594036 3.413288 4.809135 2.670462 1.105071 5.829671 6.606454 6.076706 7.589751 7.023349 8.100697 7.887867 4.873095 5.509153 3.905557 3.559327 5.764690 4.080343 5.519204 3.661574 3.117543 2.410692 1.797480 1.787142 0.000000 4.508391 4.765660 2.609241 4.109066 4.820125 2.583403 5.625261 5.540864 2.130708 3.565002 1.097529 4.270562 2.125683 4.244153 3.468440 4.550247 4.708673 5.900969 4.772418 2.534811 2.279520 3.624673 5.382755 6.651711 5.848237 6.578167 5.218544 5.760653 0.000000 2.514416 7.553749 4.464393 6.807198 6.955963 5.900955 8.959659 7.618567 3.522783 2.112819 4.264620 1.098241 4.250152 2.134790 3.490922 7.828560 6.698574 7.746712 6.069240 6.306845 6.246464 4.256468 9.114296 9.619590 9.456181 8.267182 6.661925 8.210936 5.333405 0.000000 5.587503 6.796058 4.544307 6.408072 6.980585 4.882690 7.702061 7.281108 3.474748 4.335549 2.123046 4.251074 1.099446 3.466394 2.125852 6.883552 6.946137 8.086736 6.758073 4.785513 4.527819 5.419644 7.555530 8.759698 7.740865 8.359249 6.787311 7.319962 2.334259 5.317661 0.000000 4.485362 8.589951 5.587612 8.047045 8.306859 6.813931 9.917551 8.661381 4.289476 3.499985 4.250805 2.111873 3.460072 1.099519 2.135977 8.942915 8.158642 9.259825 7.554718 7.045093 6.899734 5.784858 10.024109 10.748878 10.207783 9.492660 7.740039 9.004122 5.308161 2.357408 4.260733 0.000000 5.611575 8.326713 5.642547 7.925285 8.341338 6.470155 9.457963 8.553335 4.298424 4.342268 3.485249 3.482369 2.135605 2.148336 1.097328 8.614469 8.276501 9.413955 7.836327 6.513870 6.297293 6.229585 9.451966 10.439499 9.563458 9.551074 7.810623 8.675377 4.256894 4.279662 2.371335 2.377938 0.000000 C12H18N2O 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 0 188.1411999999999 AuxInfo=1/0/N:7,8,15,13,14,4,11,12,6,5,9,10,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,15.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s2;s3;s1s9;s9;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s3;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0955845 0.2652631 0.2516172 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= 8001 NPrTT= 40272 LenC2= 7236 LenP2D= 23767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.20D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.611863671733 -651.699094875860 -0.087231204127 -651.738328656908 -0.039233781047 -649.122706828395 2.615621828513 -651.674021064353 -2.551314235958 -651.842998222249 -0.168977157896 -651.882557078895 -0.039558856645 -651.895338144321 -0.012781065426 -651.896617535056 -0.001279390735 -651.896667451164 -0.000049916108 -651.896689606510 -0.000022155346 -651.896735431221 -0.000045824711 -651.896735224178 0.000000207043 -651.896735481158 -0.000000256981 -651.896735746909 -0.000000265750 -651.896735818029 -0.000000071120 -651.896735819731 -0.000000001702 -651.896735819923 -0.000000000192 -651.896735819978 -0.000000000054 -651.896735819965 0.000000000013 -651.896735820 20 6.485340429283e+02 -3.434449999318e+03 1.175219933041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511334. 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= 17391 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= 7.28D-15 1.00D-09 XBig12= 6.47D+02 1.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 2.25D+02 2.68D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 6.42D-01 9.00D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 2.71D-04 1.27D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 3.66D-08 2.32D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 3.38D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 1.81D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.506 -16.026 159.353 30.011 5.827 109.278 415.437 -83.791 405.684 91.145 15.913 183.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1779.100S Wed May 3 13:27:20 2017 -18.72318 -14.02311 -13.99366 -9.96648 -9.95979 -9.93598 -9.92395 -9.91907 -9.91658 -9.91446 -9.91196 -9.91154 -9.90778 -9.90614 -9.90276 -0.92075 -0.86127 -0.83811 -0.75239 -0.72024 -0.69338 -0.66770 -0.63951 -0.63568 -0.58465 -0.58023 -0.55797 -0.51955 -0.49489 -0.48118 -0.44878 -0.43569 -0.43147 -0.42416 -0.41503 -0.40825 -0.39104 -0.38798 -0.36683 -0.35910 -0.35380 -0.34516 -0.34190 -0.33841 -0.32692 -0.31993 -0.31193 -0.30848 -0.30422 -0.30192 -0.29240 -0.27766 -0.22304 -0.19315 -0.17435 -0.16488 -0.07945 -0.07059 0.06598 0.07205 0.07709 0.08515 0.08615 0.09420 0.10121 0.10392 0.10750 0.11296 0.12280 0.13649 0.13880 0.14682 0.14995 0.15819 0.16491 0.16751 0.17714 0.18415 0.18748 0.19172 0.20111 0.20900 0.21021 0.21545 0.22300 0.23171 0.23969 0.24383 0.25883 0.26091 0.26443 0.27319 0.28013 0.29292 0.30767 0.31167 0.32759 0.33210 0.33843 0.34409 0.34858 0.35391 0.35635 0.35829 0.36757 0.37413 0.37741 0.37992 0.38868 0.39239 0.40869 0.41226 0.42371 0.43915 0.44645 0.45349 0.47053 0.47384 0.48553 0.49135 0.51656 0.54991 0.56984 0.58037 0.60030 0.61173 0.62762 0.65307 0.65956 0.67081 0.70368 0.74663 0.75549 0.76507 0.79495 0.81003 0.83418 0.86269 0.88412 0.90180 0.90440 0.92804 0.93750 0.94714 0.95072 0.97250 0.97714 0.98626 0.99486 1.03271 1.04482 1.06850 1.07591 1.09151 1.11629 1.12067 1.12868 1.13509 1.14711 1.18594 1.19120 1.21818 1.25864 1.26683 1.31881 1.35658 1.39159 1.46428 1.47386 1.52392 1.74176 22.26537 22.49468 22.53894 22.54634 22.55865 22.59195 22.60499 22.61363 22.63433 22.65761 22.70212 22.75029 31.51490 31.53502 41.58812 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 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 H H H -0.328937 -0.101403 -0.394469 -0.475805 -0.335290 -0.356128 -0.617822 -0.610423 0.325546 0.065634 -0.327623 -0.292625 -0.173399 -0.171514 -0.232612 0.214521 0.216304 0.195362 0.221535 0.224508 0.249336 0.343718 0.222192 0.191100 0.225954 0.190107 0.234757 0.220158 0.230424 0.231024 0.200950 0.204888 0.210034 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 O N N C C C C C C C C C C C C -0.328937 -0.101403 -0.050751 -0.044980 0.081606 0.117715 0.021423 0.034599 0.325546 0.065634 -0.097199 -0.061601 0.027551 0.033373 -0.022577 0.00000 -1.00709226e+00 -1.21114086e+00 -2.84185906e-01 2.12506397e+02 -1.60264868e+01 1.59352568e+02 3.00106464e+01 5.82739794e+00 1.09278380e+02 -12.4496 -8.7992 -4.3826 -0.0001 0.0005 0.0006 17.1518 21.4654 35.3879 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 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|A|A|A 16.9681 20.3927 35.3156 71.5234 101.4332 135.9213 166.1042 192.6941 202.3577 223.6026 230.8212 302.6150 324.3151 368.5814 383.4615 388.8948 407.7867 414.0847 420.5452 465.2814 520.2759 529.1092 603.4645 700.0387 717.4346 723.4873 743.2264 759.3859 786.9109 833.4604 849.4427 868.2605 887.4388 904.6134 947.3424 967.2279 985.6211 999.7631 1004.3767 1034.9898 1040.3527 1069.5790 1084.6505 1096.8234 1103.9291 1137.3231 1178.0922 1212.1233 1220.5771 1227.9012 1263.7282 1269.9610 1286.8396 1297.6290 1317.1877 1349.4102 1357.1838 1372.3862 1390.3051 1394.9524 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