Gaussian 09 GINC-KIMIK2027 CBGUSER 000099843 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24136.inp" -scrdir="/scratch/" chk=000099843.chk nprocshared=4 mem=7GB #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 000099843 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 28 12 4 7 8 13 6 10 11 6 7 9 14 12 15 16 17 9 18 19 20 21 22 23 24 25 26 27 1.3556 0.981 1.2219 1.5651 1.5333 1.5417 1.093 1.5612 1.5435 1.5376 1.5481 1.5295 1.54 1.0928 1.5005 1.0983 1.096 1.0923 1.5357 1.0922 1.0971 1.0959 1.0944 1.0964 1.0937 1.0958 1.0955 1.0962 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 12 4 4 4 7 7 8 3 3 3 6 6 10 6 6 6 7 7 9 4 4 4 5 5 12 3 3 3 5 5 16 3 3 3 9 9 18 5 5 5 8 8 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 28 7 8 13 8 13 13 6 10 11 10 11 11 7 9 14 9 14 14 5 12 15 12 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 6 6 111.9133 102.1337 112.161 113.8695 99.9703 114.631 112.8274 101.4565 109.8158 113.4206 114.3859 110.9058 106.9806 102.9326 108.5321 114.6558 101.3409 114.8975 113.1942 103.2948 115.0748 112.0521 110.6906 108.4543 107.1327 93.4217 113.051 114.3393 112.9451 114.1147 108.5038 103.0653 114.2223 110.1359 112.7796 109.6003 107.0069 102.9045 110.8919 112.7558 110.0242 112.1874 108.0456 110.4228 112.992 111.3241 106.8581 107.255 107.7157 110.9701 110.7479 112.5401 107.9064 107.9843 106.4694 124.2624 110.6796 125.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 28 28 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 4 4 5 5 15 15 3 3 3 18 18 18 19 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 2 6 6 10 11 6 10 11 6 10 11 5 16 17 5 16 17 5 16 17 9 18 19 9 18 19 9 18 19 5 12 15 5 12 15 5 12 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 12 15 4 12 15 4 12 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 5 20 21 5 20 21 5 20 21 -0.0532 179.8143 37.8574 -83.5295 156.8412 -68.3304 170.2826 50.6534 162.0035 40.6165 -79.0127 -57.0202 -173.7559 61.4217 58.4183 -58.3175 176.8602 179.3445 62.6087 -62.2137 68.8066 -53.8943 -174.329 -38.7736 -161.4745 78.0908 -160.9899 76.3092 -44.1256 -2.6914 -123.4478 113.8381 115.4496 -5.3068 -128.0209 -123.4585 115.7851 -6.9291 -63.4898 56.124 177.4887 -176.7654 -57.1516 64.2131 59.9998 179.6135 -59.0217 55.129 174.9503 -66.007 168.5304 -71.6483 47.3945 -66.1059 53.7154 172.7581 -33.4208 90.272 -152.4697 73.4238 -162.8835 -45.6252 -158.9196 -35.2269 82.0314 55.2567 172.0814 -63.3711 -56.9939 59.8309 -175.6217 -179.4013 -62.5766 61.9709 -73.7017 168.6876 47.3778 34.2357 -83.375 155.3151 157.8138 40.2031 -81.1068 -93.6368 86.2295 149.7408 -30.3929 31.6733 -148.4604 2.8528 121.0744 -118.6137 126.513 -115.2653 5.0466 -114.3906 3.831 124.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5321 LenP2D= 18933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.21D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00266 0.00302 0.00338 0.00922 0.01719 0.02234 0.02278 0.02873 0.02935 0.03295 0.03977 0.04090 0.04288 0.04415 0.04672 0.04794 0.05132 0.05169 0.05249 0.05331 0.05353 0.05465 0.05549 0.05564 0.05675 0.06053 0.06224 0.06451 0.06782 0.07017 0.07381 0.07618 0.08675 0.09374 0.09853 0.10709 0.11449 0.14570 0.15386 0.15940 0.15977 0.16000 0.16029 0.16049 0.16330 0.16526 0.21858 0.22774 0.23932 0.25137 0.25471 0.26211 0.26505 0.27441 0.28208 0.28975 0.29715 0.30210 0.32951 0.33908 0.34046 0.34092 0.34115 0.34139 0.34174 0.34185 0.34269 0.34372 0.34460 0.34498 0.34597 0.34748 0.34917 0.36777 0.46745 0.51396 0.89297 RFO step: Lambda=-8.52657642D-08. 1 2 0.00059760 0.00000053 0.00000045 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 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.66456 1.88308 2.36652 2.98035 2.94250 2.94296 2.08597 3.05345 2.93337 2.92297 2.94954 2.93750 2.94550 2.08165 2.85557 2.08706 2.08798 2.08122 2.97670 2.08378 2.08919 2.08824 2.08942 2.09020 2.08492 2.08955 2.09144 2.08974 2.08623 1.89788 1.78561 1.94465 1.95080 1.75646 2.02631 1.98319 1.75773 1.91321 2.00200 1.98047 1.92619 1.88486 1.78399 1.88050 1.97917 1.77486 2.02548 1.99632 1.80927 1.97463 1.89785 1.96949 1.94557 1.86741 1.64344 1.96608 2.00769 1.96616 1.97154 1.90033 1.79786 1.97654 1.91288 1.97265 1.93589 1.86851 1.79840 1.92769 1.95561 1.94216 1.96630 1.87451 1.91246 1.96472 1.93872 1.88287 1.87770 1.88446 1.93441 1.92146 1.96164 1.88326 1.88430 1.87603 2.11027 1.93960 2.23327 -0.01254 3.11869 0.65292 -1.43891 2.72076 -1.21059 2.98077 0.85725 2.83266 0.74083 -1.38269 -1.00437 -3.04058 1.05081 1.00132 -1.03489 3.05650 -3.13333 1.11364 -1.07815 1.22109 -0.91558 -3.00060 -0.66141 -2.79808 1.40010 -2.83961 1.30690 -0.77811 -0.03942 -2.17870 2.03234 2.00339 -0.13589 -2.20804 -2.16167 1.98224 -0.08991 -1.18378 0.91143 3.02712 -3.13347 -1.03825 1.07744 1.00860 3.10382 -1.06368 1.02579 3.10801 -1.08446 2.99610 -1.20487 0.88584 -1.11311 0.96910 3.05981 -0.58640 1.55627 -2.62497 1.27546 -2.86505 -0.76310 -2.77997 -0.63730 1.46465 0.96849 3.00464 -1.11621 -0.97405 1.06209 -3.05875 3.13137 -1.11567 1.04667 -1.28361 2.92367 0.83461 0.58464 -1.49128 2.70285 2.78178 0.70586 -1.38320 -1.52288 1.60744 2.71292 -0.43995 0.56680 -2.58606 0.04777 2.11358 -2.06318 2.18704 -2.03032 0.07610 -1.99753 0.06829 2.17471 -0.00005 0.00002 0.00020 0.00005 -0.00002 -0.00002 -0.00001 -0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00003 0.00000 0.00004 0.00003 0.00002 0.00009 0.00002 -0.00003 -0.00005 0.00002 0.00004 0.00001 0.00006 0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00004 -0.00005 -0.00001 0.00004 0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00005 0.00004 0.00005 0.00001 -0.00007 0.00004 0.00006 -0.00008 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00004 -0.00004 -0.00002 0.00006 -0.00012 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00007 0.00007 0.00009 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00006 0.00005 0.00005 0.00008 0.00006 0.00000 0.00003 0.00001 -0.00009 -0.00018 -0.00003 -0.00015 -0.00024 -0.00009 -0.00012 -0.00021 -0.00006 0.00002 0.00002 0.00001 0.00008 0.00008 0.00007 0.00004 0.00004 0.00003 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00005 0.00005 0.00006 0.00008 0.00015 0.00011 0.00005 0.00012 0.00008 0.00006 0.00013 0.00010 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00008 -0.00009 -0.00009 0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 0.00010 0.00009 0.00008 0.00098 0.00120 0.00089 0.00110 0.00084 0.00105 -0.00005 -0.00002 -0.00002 -0.00008 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00018 0.00002 0.00016 0.00021 -0.00002 -0.00004 -0.00002 -0.00036 0.00009 0.00006 0.00002 -0.00003 -0.00002 -0.00004 0.00012 0.00006 -0.00002 -0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 0.00014 -0.00003 -0.00003 -0.00009 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00006 0.00007 -0.00003 0.00000 -0.00002 -0.00013 0.00005 0.00003 0.00008 0.00009 0.00012 0.00005 -0.00014 0.00007 -0.00017 -0.00006 -0.00004 0.00003 0.00001 0.00002 0.00003 -0.00003 -0.00007 0.00004 -0.00002 0.00004 0.00004 -0.00003 -0.00007 0.00000 0.00001 0.00006 0.00003 -0.00007 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00010 -0.00011 0.00011 0.00012 -0.00032 -0.00024 -0.00024 -0.00028 -0.00020 -0.00020 -0.00022 -0.00015 -0.00014 0.00022 0.00024 0.00021 0.00020 0.00022 0.00020 0.00014 0.00017 0.00014 -0.00024 -0.00016 -0.00019 -0.00035 -0.00028 -0.00030 -0.00032 -0.00024 -0.00027 0.00037 0.00042 0.00052 0.00034 0.00039 0.00050 0.00032 0.00037 0.00047 0.00030 0.00030 0.00034 0.00036 0.00036 0.00040 0.00033 0.00032 0.00036 -0.00006 -0.00008 -0.00005 -0.00003 -0.00005 -0.00002 -0.00008 -0.00009 -0.00007 -0.00028 -0.00015 -0.00042 -0.00023 -0.00011 -0.00038 -0.00024 -0.00011 -0.00038 0.00000 -0.00007 -0.00001 0.00000 -0.00007 0.00000 -0.00015 -0.00022 -0.00016 -0.00023 -0.00019 -0.00019 -0.00022 -0.00018 -0.00018 -0.00011 -0.00007 -0.00006 0.00106 0.00107 0.00096 0.00097 0.00107 0.00108 0.00035 0.00026 0.00034 0.00024 0.00015 0.00023 0.00031 0.00021 0.00030 -0.00010 0.00005 0.00019 0.00021 0.00002 -0.00001 0.00000 -0.00026 0.00011 0.00003 -0.00003 0.00000 0.00001 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0.00047 0.00037 0.00036 0.00039 -0.00004 -0.00006 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00005 -0.00001 -0.00020 -0.00001 -0.00031 -0.00018 0.00001 -0.00029 -0.00017 0.00002 -0.00028 -0.00004 -0.00012 -0.00005 -0.00001 -0.00009 -0.00003 -0.00023 -0.00031 -0.00025 -0.00018 -0.00014 -0.00015 -0.00019 -0.00016 -0.00016 -0.00001 0.00003 0.00002 0.00204 0.00226 0.00184 0.00207 0.00191 0.00214 0.00031 0.00024 0.00032 0.00017 0.00009 0.00018 0.00025 0.00018 0.00027 2.66446 1.88313 2.36671 2.98056 2.94252 2.94295 2.08597 3.05319 2.93348 2.92300 2.94951 2.93750 2.94551 2.08162 2.85574 2.08714 2.08797 2.08121 2.97674 2.08378 2.08917 2.08823 2.08943 2.09017 2.08492 2.08955 2.09143 2.08972 2.08622 1.89779 1.78574 1.94465 1.95071 1.75636 2.02637 1.98321 1.75765 1.91319 2.00207 1.98045 1.92628 1.88482 1.78397 1.88047 1.97899 1.77489 2.02556 1.99644 1.80941 1.97475 1.89783 1.96940 1.94570 1.86716 1.64340 1.96602 2.00772 1.96617 1.97154 1.90037 1.79784 1.97645 1.91292 1.97261 1.93594 1.86857 1.79837 1.92764 1.95559 1.94217 1.96635 1.87455 1.91242 1.96470 1.93869 1.88290 1.87772 1.88451 1.93436 1.92144 1.96163 1.88328 1.88432 1.87608 2.11024 1.93968 2.23321 -0.01255 3.11889 0.65267 -1.43908 2.72060 -1.21079 2.98064 0.85714 2.83251 0.74076 -1.38274 -1.00419 -3.04038 1.05098 1.00151 -1.03468 3.05668 -3.13317 1.11383 -1.07800 1.22087 -0.91569 -3.00074 -0.66171 -2.79827 1.39986 -2.83993 1.30669 -0.77836 -0.03915 -2.17846 2.03284 2.00358 -0.13574 -2.20763 -2.16148 1.98239 -0.08950 -1.18346 0.91175 3.02747 -3.13302 -1.03781 1.07791 1.00897 3.10418 -1.06329 1.02576 3.10795 -1.08449 2.99607 -1.20493 0.88582 -1.11314 0.96905 3.05980 -0.58660 1.55626 -2.62528 1.27528 -2.86504 -0.76340 -2.78014 -0.63728 1.46436 0.96846 3.00452 -1.11626 -0.97406 1.06200 -3.05878 3.13114 -1.11598 1.04642 -1.28378 2.92353 0.83446 0.58445 -1.49143 2.70269 2.78177 0.70589 -1.38318 -1.52084 1.60970 2.71476 -0.43788 0.56872 -2.58392 0.04807 2.11382 -2.06285 2.18721 -2.03023 0.07628 -1.99728 0.06847 2.17498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000018 0.004062 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 28 12 4 7 8 13 6 10 11 6 7 9 14 12 15 16 17 9 18 19 20 21 22 23 24 25 26 27 1.41 0.9965 1.2523 1.5771 1.5571 1.5573 1.1038 1.6158 1.5523 1.5468 1.5608 1.5545 1.5587 1.1016 1.5111 1.1044 1.1049 1.1013 1.5752 1.1027 1.1056 1.105 1.1057 1.1061 1.1033 1.1057 1.1067 1.1058 1.104 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 12 4 4 4 7 7 8 3 3 3 6 6 10 6 6 6 7 7 9 4 4 4 5 5 12 3 3 3 5 5 16 3 3 3 9 9 18 5 5 5 8 8 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 28 7 8 13 8 13 13 6 10 11 10 11 11 7 9 14 9 14 14 5 12 15 12 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 6 6 108.7408 102.308 111.4203 111.7725 100.6376 116.0988 113.6286 100.7104 109.619 114.7061 113.4725 110.3624 107.9944 102.215 107.7447 113.398 101.6921 116.0516 114.3804 103.6634 113.1377 108.739 112.8437 111.4727 106.9948 94.1621 112.6481 115.0322 112.6529 112.9606 108.8812 103.0099 113.2472 109.5999 113.0245 110.9182 107.0575 103.0409 110.4485 112.0483 111.2778 112.6607 107.4014 109.5761 112.5704 111.0806 107.8806 107.5845 107.9714 110.8334 110.0918 112.3936 107.9028 107.9624 107.4887 120.9095 111.1307 127.9567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 28 28 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 4 4 5 5 15 15 3 3 3 18 18 18 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 2 6 6 10 11 6 10 11 6 10 11 5 16 17 5 16 17 5 16 17 9 18 19 9 18 19 9 18 19 5 12 15 5 12 15 5 12 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 12 15 4 12 15 4 12 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 5 20 21 5 20 21 5 20 -0.7188 178.6878 37.4095 -82.4434 155.8879 -69.3618 170.7853 49.1166 162.2995 42.4466 -79.2222 -57.5459 -174.2123 60.2071 57.3717 -59.2947 175.1247 -179.5266 63.807 -61.7736 69.963 -52.4591 -171.9215 -37.8957 -160.3179 80.2198 -162.6978 74.88 -44.5823 -2.2586 -124.8302 116.4448 114.7855 -7.786 -126.5111 -123.8547 113.5738 -5.1513 -67.8259 52.2213 173.4413 -179.5345 -59.4874 61.7326 57.7884 177.8355 -60.9444 58.7736 178.0757 -62.1353 171.6637 -69.0342 50.7548 -63.7768 55.5253 175.3143 -33.5985 89.1676 -150.3999 73.0787 -164.1553 -43.7227 -159.2805 -36.5144 83.9182 55.4905 172.153 -63.954 -55.809 60.8535 -175.2535 179.4144 -63.9231 59.9699 -73.5452 167.5138 47.8195 33.4972 -85.4438 154.8619 159.384 40.443 -79.2513 -87.2547 92.0996 155.4386 -25.2071 32.4754 -148.1704 2.7368 121.0995 -118.2113 125.3084 -116.329 4.3603 -114.4499 3.9127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 0.000000 2.279428 0.000000 4.583674 3.980616 0.000000 3.287754 3.319091 1.565145 0.000000 3.641409 2.856118 2.229377 2.438308 0.000000 2.350639 2.418834 2.420268 1.561197 1.548051 0.000000 4.445809 3.171969 1.533276 2.410283 1.529462 2.407387 0.000000 5.291387 4.940462 1.541730 2.578189 2.405438 2.966869 2.355085 0.000000 4.729950 4.364827 2.409502 2.986290 1.539973 2.506671 2.374259 1.535682 0.000000 3.427762 3.252733 2.543634 1.543523 3.548473 2.609535 3.110711 3.919612 4.408532 0.000000 3.848450 4.600191 2.593634 1.537584 3.577628 2.552378 3.790746 3.013415 3.605944 2.476462 0.000000 1.355575 1.221935 3.576034 2.583447 2.507825 1.500451 3.173489 4.386633 3.822643 2.837654 3.625958 0.000000 5.398816 4.705898 1.093015 2.242514 3.267800 3.408853 2.223184 2.208876 3.384074 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85939 0.95325 0.86927 1.01954 1.23817 1.21833 0.20113 0.47308 0.43341 1.13246 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4.220056 2.657559 4.905249 2.728362 4.271823 3.418595 3.726356 4.342083 0.000000 6.378555 5.859068 2.191499 3.541062 3.171800 3.993000 2.791814 1.105551 2.224191 4.727917 4.025223 5.361543 2.495390 4.029054 4.351053 2.586076 3.825641 1.775767 0.000000 5.743988 5.121254 3.223482 4.049355 2.203216 3.485146 2.871474 2.228393 1.105048 5.394588 4.726817 4.696068 4.098320 2.500994 3.643338 2.703629 3.888380 2.968713 2.371979 0.000000 4.724457 4.848400 3.215286 3.368523 2.223943 2.685897 3.380865 2.246287 1.105675 4.877654 3.599894 4.035686 4.224393 2.751513 2.338646 3.759008 4.307746 2.433713 3.007418 1.781700 0.000000 4.376535 4.404912 2.852846 2.187127 4.421263 3.599798 3.731785 4.217219 5.052061 1.106085 2.716468 3.936391 2.568789 5.319423 4.270764 4.602379 3.520529 4.360065 4.872331 5.976668 5.511014 0.000000 3.623797 2.869463 2.768922 2.222939 3.545376 2.926119 2.816265 4.274613 4.647716 1.103290 3.495348 2.812244 2.867121 4.187679 3.890726 3.745191 2.179434 4.791083 4.926411 5.455020 5.244437 1.786069 0.000000 2.773033 3.298379 3.530569 2.206116 4.175382 2.922231 4.007412 4.780594 5.103897 1.105744 2.765630 2.707190 3.769162 4.862134 3.475545 5.069494 3.657021 4.944888 5.666263 6.103656 5.352284 1.784682 1.786823 0.000000 4.761524 5.521876 2.888582 2.198872 4.433518 3.567708 4.318312 3.331650 4.319553 2.784957 1.106743 4.569480 2.928454 5.485216 3.630261 5.116009 4.721821 2.819610 4.131854 5.331710 4.384324 2.531485 3.794878 3.166584 0.000000 3.314916 4.691806 3.576632 2.188738 4.245100 2.905521 4.596059 4.071643 4.453462 2.704097 1.105845 3.564800 4.019813 5.107317 2.680797 5.589795 4.844310 3.700728 5.098525 5.557046 4.260793 2.997507 3.747170 2.497113 1.788917 0.000000 4.215368 5.166879 2.937063 2.216385 3.601415 2.789087 4.092881 2.745814 3.204276 3.494649 1.103986 4.048278 3.537021 4.556167 2.396344 4.877647 4.728086 2.124015 3.752516 4.248161 2.903446 3.764509 4.388053 3.769939 1.788091 1.781977 0.000000 0.996484 2.377109 5.402701 4.111649 4.490028 3.272906 5.150460 6.243777 5.695161 3.906580 4.701575 1.970791 6.126030 4.506979 3.410670 6.173796 4.763814 6.536814 7.234504 6.544684 5.635000 4.905900 3.988222 3.200570 5.607530 4.160587 5.190137 0.000000 1.3954098 0.8388368 0.7139552 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5314 LenP2D= 18853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.23D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.060421004191 -540.179570152543 -0.119149148352 -540.298890982788 -0.119320830245 -539.282593033230 1.016297949559 -540.277686794704 -0.995093761474 -540.401682797678 -0.123996002974 -540.402459041732 -0.000776244053 -540.402656965302 -0.000197923571 -540.402670956702 -0.000013991400 -540.403139853910 -0.000468897208 -540.403139925597 -0.000000071688 -540.403140147562 -0.000000221964 -540.403140368211 -0.000000220649 -540.403140400337 -0.000000032126 -540.403140401009 -0.000000000672 -540.403140401037 -0.000000000029 -540.403140401052 -0.000000000015 -540.403140401 17 5.384605178008e+02 -2.840906590212e+03 9.717445888622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67940998e-01 3.92204057e-01 3.72193706e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015460439 0.016413448 0.023628153 -0.021719312 -0.025182714 -0.036148549 0.007198661 0.004564450 -0.006563410 0.006996476 0.017087194 -0.002863411 -0.002405385 -0.015356877 0.001958371 0.000265177 -0.016146240 0.009256347 -0.001915421 -0.001421772 -0.009186035 0.008535010 0.009167425 -0.000929437 -0.001315411 -0.007079918 0.007082454 -0.000153131 -0.002091095 -0.002184180 -0.000192117 -0.000159850 0.002350098 0.034111270 0.010970751 0.012324544 0.000755951 0.007352813 -0.003631271 -0.005140876 -0.004162487 0.001971817 -0.000568993 0.005849219 0.003429086 0.004252024 -0.003327776 -0.001811892 -0.005005474 -0.001059146 -0.002794729 0.001634839 0.006349018 0.003039672 0.004887265 0.001459373 -0.004255797 0.000740763 -0.006551379 0.001537669 -0.002099443 -0.000965496 0.007152370 0.004058441 0.004830680 -0.001089567 -0.001832949 -0.005084725 -0.004133124 -0.005749255 0.002000030 0.003141692 0.003854108 0.005115632 -0.002843902 -0.005830526 0.002766633 0.001177559 0.004325988 -0.002936554 0.004615414 -0.012227239 -0.002400636 -0.004229943 0.036148549 0.009265620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.412743644027 -540.412779471451 -0.000035827424 -540.412779530503 -0.000000059052 -540.412779595333 -0.000000064830 -540.412779760551 -0.000000165218 -540.412779765138 -0.000000004587 -540.412779765196 -0.000000000057 -540.412779765216 -0.000000000020 -540.412779765222 -0.000000000007 -540.412779765 9 5.376771740340e+02 -2.818463556085e+03 9.610053371631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.805866 -18.762154 -10.030874 -9.921670 -9.913008 -9.901943 -9.898179 -9.891080 -9.888694 -9.884045 -9.882189 -9.880381 -1.010486 -0.930010 -0.797548 -0.710091 -0.680268 -0.637481 -0.613313 -0.610948 -0.559966 -0.517894 -0.491230 -0.467232 -0.448198 -0.432927 -0.425951 -0.405236 -0.397088 -0.379176 -0.371572 -0.359295 -0.340503 -0.338426 -0.328807 -0.316659 -0.309074 -0.303405 -0.298757 -0.287030 -0.280169 -0.272897 -0.268129 -0.264263 -0.256671 -0.226552 -0.049824 0.040361 0.075375 0.086985 0.093652 0.100762 0.104300 0.118272 0.124738 0.130271 0.136256 0.144521 0.148957 0.151007 0.157228 0.166796 0.169202 0.179929 0.190652 0.198952 0.203733 0.210051 0.219287 0.230884 0.238277 0.241440 0.255629 0.258036 0.261804 0.273504 0.294915 0.301354 0.309695 0.325579 0.333174 0.353793 0.360264 0.370238 0.376897 0.389562 0.403182 0.423071 0.426208 0.429944 0.447901 0.453909 0.469473 0.476829 0.484394 0.494724 0.509457 0.518078 0.521942 0.549266 0.558097 0.578670 0.583363 0.623210 0.660274 0.691973 0.706305 0.775313 0.793475 0.808883 0.819302 0.853220 0.874235 0.904011 0.934660 0.962456 0.968711 0.995204 1.027027 1.042558 1.053614 1.084634 1.100347 1.115242 1.117132 1.124966 1.150343 1.187561 1.193979 1.213318 1.229381 1.259318 1.281344 1.325410 1.353441 1.401713 1.482246 1.518747 1.667122 1.751635 22.402640 22.513290 22.570027 22.624497 22.647298 22.663138 22.674596 22.692160 22.696387 22.709316 41.481052 41.557396 29.115941 29.116779 15.956372 15.960856 15.955894 15.958290 15.958246 15.958085 15.957792 15.956543 15.955928 15.955660 2.505983 2.857382 1.275194 1.370868 1.494667 1.347217 1.488456 1.444488 1.606443 1.495486 1.341236 1.363911 1.202616 1.394383 0.966304 2.051529 1.397448 1.222713 1.049001 1.308517 1.141635 1.747790 1.451307 1.148128 1.251147 1.223618 1.315733 1.377594 1.309337 1.841611 1.864472 1.372558 1.424373 2.379054 2.295491 1.537987 1.100705 1.181963 1.175016 1.241285 1.176388 1.202307 1.259095 1.294302 1.238727 1.292852 1.211638 1.209055 1.721869 1.302257 1.199678 1.395425 1.275464 1.291110 1.249106 1.268944 1.227554 1.634821 1.465384 1.384189 1.645435 1.446722 1.611283 1.603177 1.585553 1.448192 1.540480 1.396985 1.548139 1.372468 1.517154 1.789450 1.874004 2.307409 2.364124 2.146614 2.230942 1.877948 2.437915 2.405272 2.222058 2.207438 2.243238 2.095153 2.636903 2.134526 2.012453 1.870290 1.780889 2.018533 1.960430 2.319389 1.876100 2.021781 2.518202 2.759126 2.509961 2.562012 2.569703 2.767894 2.556340 2.922377 2.969774 3.078326 2.982947 3.028329 2.893169 2.859907 3.104912 2.889913 2.815622 3.035755 2.718011 2.684550 2.698079 2.703599 2.719477 2.757309 2.741761 2.765944 2.803081 2.849275 2.964693 3.018193 3.091091 2.971489 4.856255 5.246491 57.412007 57.411373 57.410903 57.409409 57.407837 57.399595 57.388954 57.372972 57.381135 57.392435 105.851934 105.840381 5.376771740340D+02 PT1347.100S 2017-06-27T20:40:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.397885 -0.215944 -0.202004 0.398764 -0.185861 -0.239836 -0.576822 -0.503600 -0.505036 -0.796439 -0.800657 0.108109 0.252248 0.266024 0.256610 0.227238 0.273928 0.226517 0.229143 0.241370 0.215722 0.220392 0.245799 0.219400 0.218137 0.226732 0.224983 0.372967 0.00000 -9.90194 -9.89818 -9.89108 -9.88869 -9.88405 -9.88219 -9.88038 -1.01049 -0.93001 -0.79755 -0.71009 -0.68027 -0.63748 -0.61331 -0.61095 -0.55997 -0.51789 -0.49123 -0.46723 -0.44820 -0.43293 -0.42595 -0.40524 -0.39709 -0.37918 -0.37157 -0.35930 -0.34050 -0.33843 -0.32881 -0.31666 -0.30907 -0.30341 -0.29876 -0.28703 -0.28017 -0.27290 -0.26813 -0.26426 -0.25667 -0.22655 -0.04982 0.04036 0.07538 0.08699 0.09365 0.10076 0.10430 0.11827 0.12474 0.13027 0.13626 0.14452 0.14896 0.15101 0.15723 0.16680 0.16920 0.17993 0.19065 0.19895 0.20373 0.21005 0.21929 0.23088 0.23828 0.24144 0.25563 0.25804 0.26180 0.27350 0.29491 0.30135 0.30969 0.32558 0.33317 0.35379 0.36026 0.37024 0.37690 0.38956 0.40318 0.42307 0.42621 0.42994 0.44790 0.45391 0.46947 0.47683 0.48439 0.49472 0.50946 0.51808 0.52194 0.54927 0.55810 0.57867 0.58336 0.62321 0.66027 0.69197 0.70631 0.77531 0.79347 0.80888 0.81930 0.85322 0.87423 0.90401 0.93466 0.96246 0.96871 0.99520 1.02703 1.04256 1.05361 1.08463 1.10035 1.11524 1.11713 1.12497 1.15034 1.18756 1.19398 1.21332 1.22938 1.25932 1.28134 1.32541 1.35344 1.40171 1.48225 1.51875 1.66712 1.75163 22.40264 22.51329 22.57003 22.62450 22.64730 22.66314 22.67460 22.69216 22.69639 22.70932 41.48105 41.55740 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 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 -18.80587 -18.76215 -10.03087 -9.92167 -9.91301 -9.90194 -9.89818 -9.89108 -9.88869 -9.88405 -9.88219 -9.88038 -1.01049 -0.93001 -0.79755 -0.71009 -0.68027 -0.63748 -0.61331 -0.61095 -0.55997 -0.51789 -0.49123 -0.46723 -0.44820 -0.43293 -0.42595 -0.40524 -0.39709 -0.37918 -0.37157 -0.35930 -0.34050 -0.33843 -0.32881 -0.31666 -0.30907 -0.30341 -0.29876 -0.28703 -0.28017 -0.27290 -0.26813 -0.26426 -0.25667 -0.22655 -0.04982 0.04036 0.07538 0.08699 0.09365 0.10076 0.10430 0.11827 0.12474 0.13027 0.13626 0.14452 0.14896 0.15101 0.15723 0.16680 0.16920 0.17993 0.19065 0.19895 0.20373 0.21005 0.21929 0.23088 0.23828 0.24144 0.25563 0.25804 0.26180 0.27350 0.29491 0.30135 0.30969 0.32558 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0.25251 -0.00531 -0.04962 -0.12358 -0.24220 -0.42663 0.16746 0.11334 0.05960 0.18737 0.37426 0.20007 -0.06626 -0.04829 0.10336 0.28603 -0.00959 0.53935 0.20498 -0.10056 0.11513 0.36359 -0.05055 0.10860 -0.95812 0.26774 0.77493 1.06972 -0.19910 -1.00027 0.17384 0.99094 -0.18674 -0.43183 -0.09766 0.01277 0.22826 -0.28247 -0.08659 -0.02112 0.57984 -0.08200 0.05674 -0.23956 0.03939 0.00345 0.19534 -0.32667 -0.21687 0.24174 0.29552 -0.01783 0.00173 -0.31618 0.14552 -0.37280 0.44466 -0.00026 0.03850 -0.01989 0.03793 -0.02695 -0.00106 0.01842 -0.03218 -0.01793 -0.05067 0.00756 -0.00107 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85933 0.95494 0.89383 1.00612 1.22141 1.21082 0.22185 0.47282 0.45069 1.13253 0.85915 0.97612 0.85205 1.27661 1.04915 1.05182 0.41382 0.33121 0.29004 1.17440 0.81405 0.72440 0.59308 0.85464 0.86823 0.87113 0.03841 0.10326 0.14247 1.17447 0.81396 0.72885 0.49651 0.84329 0.83732 0.85196 0.01710 -0.03614 -0.10314 1.17438 0.81407 0.72561 0.59579 0.85981 0.89309 0.84605 0.07246 0.19721 0.01060 1.17432 0.81396 0.72389 0.62852 0.83980 0.86958 0.92092 0.03427 0.02824 0.16037 1.17432 0.81414 0.72309 0.64695 0.91446 0.85810 0.88028 0.28862 0.13038 0.12466 1.17431 0.81420 0.72133 0.64774 0.89081 0.87793 0.87981 0.17290 0.14983 0.15696 1.17433 0.81420 0.72335 0.63630 0.86240 0.88389 0.89767 0.12201 0.17921 0.18349 1.17424 0.81421 0.72241 0.72831 0.90430 0.91286 0.89480 0.20230 0.22716 0.19606 1.17425 0.81423 0.72450 0.72658 0.92100 0.89321 0.89439 0.23994 0.19841 0.20394 1.17472 0.81372 0.81174 0.27253 0.89823 0.73962 0.77196 0.13930 0.15095 0.12213 0.51833 0.24345 0.51716 0.22557 0.51384 0.23654 0.51506 0.26172 0.51500 0.22180 0.51760 0.26419 0.51581 0.26057 0.51590 0.25251 0.51604 0.27541 0.51100 0.27430 0.51238 0.24884 0.51094 0.26563 0.51050 0.27508 0.50966 0.26111 0.51409 0.26450 0.47418 0.15373 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.424183 -0.232475 -0.184062 0.375817 -0.189072 -0.193881 -0.555000 -0.485828 -0.476860 -0.776658 -0.790439 0.105094 0.238215 0.257275 0.249617 0.223211 0.263200 0.218215 0.223624 0.231583 0.208552 0.214699 0.238777 0.223427 0.214424 0.229234 0.221406 0.372087 0.00000 3.73881649e-01 4.32493893e-01 3.02982016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9503 1.0993 0.7701 1.6446 -69.0789 -74.6196 -75.4778 -3.4221 -2.7363 -3.1191 3.9799 -1.5608 -2.4191 -3.4221 -2.7363 -3.1191 -46.9720 -10.3658 -1.7450 4.4940 3.0613 7.3227 3.4088 -2.9659 0.6226 7.0297 -1078.8812 -740.6549 -448.2024 -14.8911 -58.2169 10.8816 -10.8933 -1.9956 -2.6169 -346.4007 -304.8599 -204.5352 -14.2679 -14.4766 7.7237 0 -540.4127798 2.47E-9 4.042E-5 2.9589498,-1.1604183,-1.7985315,-2.5442554,-2.0343391,-2.3189672 C01 [X(C10H16O2)] 0.3738816 0.4324939 0.302982 @ 0.000045579 -0.000017364 -0.000015479 -0.000067685 -0.000123731 -0.000137604 0.000029361 -0.000053122 -0.000022247 -0.000041514 -0.000024902 0.000083471 0.000027277 -0.000027654 -0.000027261 0.000080048 0.000049934 -0.000063448 0.000000580 0.000003501 -0.000013846 0.000014913 -0.000007837 -0.000020908 0.000004746 0.000006072 0.000010448 -0.000024608 0.000021720 -0.000042057 -0.000003047 0.000013020 0.000026611 0.000025133 0.000144414 0.000189725 -0.000011972 0.000008632 0.000007125 -0.000009092 0.000023535 -0.000000820 -0.000020095 0.000000952 0.000017510 0.000001957 0.000013097 0.000005964 0.000005227 0.000001372 0.000010888 -0.000010229 -0.000002477 -0.000006212 -0.000013803 0.000004394 0.000001099 -0.000003032 0.000008346 -0.000009615 -0.000000382 -0.000002043 -0.000011994 -0.000008484 -0.000010671 0.000019704 0.000000105 0.000004317 0.000015455 0.000001231 0.000000069 0.000006107 -0.000008587 -0.000007985 0.000003633 0.000007669 -0.000006988 -0.000002937 -0.000004762 0.000002133 -0.000009516 -0.000016534 -0.000020735 -0.000013797 152.1058 Gaussian 09 GINC-KIMIK2027 CBGUSER 000099843 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24710.inp" -scrdir="/scratch/" chk=000099843-Freq.chk nprocshared=4 mem=7GB #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 000099843 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000491 0.000104 0.015093 0.004477 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.995099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.3682741670 152 352 152 46 46 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 28 28 28 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 0 152.1058 0.000000 2.317447 0.000000 4.618951 4.117336 0.000000 3.285698 3.434370 1.577135 0.000000 3.759335 2.968230 2.278655 2.497708 0.000000 2.409941 2.485873 2.458743 1.615815 1.560832 0.000000 4.518383 3.302826 1.557105 2.441087 1.554461 2.424714 0.000000 5.353560 5.081432 1.557345 2.589726 2.453326 2.997289 2.396910 0.000000 4.835624 4.485386 2.451750 3.026023 1.558690 2.519654 2.414102 1.575201 0.000000 3.363144 3.330575 2.557518 1.552273 3.593420 2.649240 3.126243 3.941824 4.449188 0.000000 3.796037 4.686915 2.630411 1.546768 3.635606 2.596659 3.836951 3.034304 3.646199 2.507089 0.000000 1.410026 1.252308 3.613243 2.610202 2.559475 1.511102 3.212221 4.433498 3.872765 2.834526 3.632603 0.000000 5.401010 4.846174 1.103848 2.235470 3.332601 3.449962 2.270536 2.240945 3.447482 2.695482 3.069153 4.447667 0.000000 3.928692 2.823066 3.330582 3.481495 1.101563 2.239464 2.265798 3.443138 2.249552 4.401702 4.624665 2.716639 4.337445 0.000000 2.446943 3.262565 3.172274 2.230966 2.217654 1.104424 3.367835 3.284570 2.647499 3.405230 2.543595 2.116310 4.176659 2.762340 0.000000 5.566937 4.176783 2.229440 3.452143 2.227147 3.433078 1.104910 2.634716 2.669180 4.132909 4.740565 4.227129 2.687382 2.683704 4.282546 0.000000 4.309616 2.723832 2.255824 2.721840 2.228218 2.711656 1.101332 3.423581 3.425341 2.845229 4.255237 2.971563 2.708577 2.663392 3.792318 1.794808 0.000000 5.586471 5.737850 2.235364 2.822553 3.267752 3.416956 3.389204 1.102688 2.248535 4.220056 2.657560 4.905249 2.728361 4.271823 3.418596 3.726357 4.342083 0.000000 6.378555 5.859068 2.191500 3.541062 3.171800 3.993000 2.791814 1.105550 2.224191 4.727917 4.025223 5.361543 2.495390 4.029053 4.351053 2.586076 3.825641 1.775767 0.000000 5.743988 5.121254 3.223482 4.049355 2.203216 3.485146 2.871475 2.228393 1.105048 5.394588 4.726817 4.696068 4.098320 2.500995 3.643338 2.703630 3.888380 2.968713 2.371978 0.000000 4.724457 4.848400 3.215285 3.368522 2.223943 2.685896 3.380865 2.246287 1.105675 4.877654 3.599893 4.035686 4.224393 2.751513 2.338646 3.759008 4.307745 2.433713 3.007418 1.781701 0.000000 4.376534 4.404912 2.852846 2.187128 4.421263 3.599798 3.731786 4.217219 5.052060 1.106084 2.716468 3.936391 2.568789 5.319423 4.270763 4.602379 3.520529 4.360065 4.872332 5.976668 5.511014 0.000000 3.623797 2.869463 2.768922 2.222940 3.545376 2.926119 2.816265 4.274614 4.647716 1.103290 3.495348 2.812244 2.867121 4.187679 3.890726 3.745190 2.179434 4.791084 4.926412 5.455020 5.244437 1.786069 0.000000 2.773032 3.298380 3.530569 2.206117 4.175383 2.922231 4.007413 4.780594 5.103897 1.105745 2.765630 2.707190 3.769162 4.862134 3.475545 5.069494 3.657022 4.944889 5.666263 6.103657 5.352284 1.784681 1.786824 0.000000 4.761523 5.521876 2.888582 2.198872 4.433518 3.567707 4.318313 3.331650 4.319553 2.784957 1.106743 4.569479 2.928453 5.485216 3.630260 5.116009 4.721821 2.819610 4.131854 5.331710 4.384323 2.531485 3.794878 3.166584 0.000000 3.314916 4.691806 3.576632 2.188739 4.245101 2.905521 4.596060 4.071643 4.453462 2.704098 1.105845 3.564800 4.019813 5.107317 2.680797 5.589796 4.844310 3.700729 5.098525 5.557046 4.260793 2.997507 3.747171 2.497113 1.788917 0.000000 4.215368 5.166878 2.937063 2.216386 3.601415 2.789087 4.092882 2.745815 3.204276 3.494650 1.103986 4.048277 3.537021 4.556167 2.396344 4.877647 4.728086 2.124016 3.752516 4.248161 2.903445 3.764509 4.388054 3.769939 1.788092 1.781977 0.000000 0.996484 2.377109 5.402701 4.111650 4.490028 3.272907 5.150460 6.243776 5.695160 3.906580 4.701575 1.970790 6.126029 4.506979 3.410670 6.173796 4.763813 6.536814 7.234503 6.544684 5.635000 4.905899 3.988222 3.200570 5.607529 4.160587 5.190137 0.000000 C10H16O2 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 0 152.1058 1.3954099 0.8388368 0.7139553 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= 5460 NPrTT= 27328 LenC2= 5314 LenP2D= 18853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.23D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.087323220598 -540.198221957905 -0.110898737307 -540.288178711844 -0.089956753938 -539.405921553615 0.882257158229 -540.314554830744 -0.908633277129 -540.409738942627 -0.095184111883 -540.412058327479 -0.002319384852 -540.412395409435 -0.000337081956 -540.412423275306 -0.000027865871 -540.412749339888 -0.000326064583 -540.412748786971 0.000000552917 -540.412749737312 -0.000000950340 -540.412749906694 -0.000000169383 -540.412749956834 -0.000000050140 -540.412749957852 -0.000000001018 -540.412749957917 -0.000000000065 -540.412749957938 -0.000000000021 -540.412749957940 -0.000000000002 -540.412749958 18 5.376773525439e+02 -2.818463723999e+03 9.610053473298e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409899. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.05D+02 3.41D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 3.23D+01 1.93D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 5.14D-02 3.28D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 1.48D-05 3.24D-04. 39 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 7.94D-10 2.28D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.77D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.767 1.370 104.127 0.680 -3.183 96.213 179.322 -2.498 175.418 -0.658 -19.035 175.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1319.800S 2017-06-27T20:46:01.000+02:00 -18.80587 -18.76215 -10.03088 -9.92166 -9.91302 -9.90194 -9.89817 -9.89109 -9.88868 -9.88404 -9.88219 -9.88038 -1.01049 -0.93001 -0.79755 -0.71009 -0.68027 -0.63748 -0.61331 -0.61095 -0.55997 -0.51790 -0.49123 -0.46723 -0.44820 -0.43293 -0.42595 -0.40524 -0.39709 -0.37917 -0.37157 -0.35929 -0.34050 -0.33843 -0.32881 -0.31666 -0.30908 -0.30341 -0.29876 -0.28703 -0.28017 -0.27290 -0.26813 -0.26426 -0.25667 -0.22655 -0.04983 0.04036 0.07538 0.08698 0.09367 0.10076 0.10432 0.11827 0.12474 0.13027 0.13626 0.14453 0.14896 0.15101 0.15723 0.16680 0.16921 0.17993 0.19066 0.19895 0.20374 0.21006 0.21929 0.23089 0.23828 0.24144 0.25563 0.25803 0.26181 0.27351 0.29492 0.30136 0.30970 0.32558 0.33318 0.35379 0.36027 0.37025 0.37690 0.38957 0.40319 0.42307 0.42621 0.42994 0.44790 0.45391 0.46948 0.47683 0.48439 0.49473 0.50946 0.51811 0.52195 0.54927 0.55811 0.57871 0.58336 0.62324 0.66026 0.69197 0.70629 0.77531 0.79349 0.80889 0.81932 0.85322 0.87424 0.90402 0.93466 0.96246 0.96872 0.99521 1.02703 1.04255 1.05361 1.08464 1.10034 1.11525 1.11714 1.12497 1.15035 1.18756 1.19398 1.21332 1.22938 1.25931 1.28134 1.32541 1.35343 1.40173 1.48226 1.51875 1.66711 1.75164 22.40264 22.51329 22.57003 22.62450 22.64730 22.66314 22.67460 22.69216 22.69639 22.70932 41.48105 41.55740 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.424187 -0.232447 -0.183992 0.376030 -0.189025 -0.194011 -0.554931 -0.485863 -0.476905 -0.776637 -0.790473 0.105053 0.238182 0.257265 0.249599 0.223205 0.263181 0.218200 0.223611 0.231593 0.208559 0.214704 0.238780 0.223434 0.214386 0.229214 0.221379 0.372095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.052092 -0.232447 0.054190 0.376030 0.068240 0.055588 -0.068545 -0.044051 -0.036752 -0.099719 -0.125495 0.105053 0.00000 -3.56987048e-01 4.58580241e-01 -2.84449566e-01 1.16767488e+02 1.37017890e+00 1.04127121e+02 6.79641442e-01 -3.18267301e+00 9.62131515e+01 -12.7117 -0.0003 0.0002 0.0008 10.7426 15.0746 48.7451 75.6787 148.8452 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 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 48.6920 75.4099 148.8430 181.3788 223.4319 239.2297 274.3582 299.7915 321.6321 348.1921 380.0726 400.2156 441.7375 470.2646 536.2905 589.6028 612.2639 668.6970 704.2987 742.6773 789.9904 811.1988 842.1286 883.8197 890.4305 917.8336 932.3628 938.9846 951.8786 967.9272 969.6384 993.3097 1002.4832 1030.4235 1052.7715 1065.7897 1101.1786 1111.0511 1137.7379 1168.7982 1186.7499 1195.2101 1206.5949 1221.7114 1240.0739 1254.6655 1263.5845 1282.7262 1294.2161 1298.9441 1309.7493 1356.5188 1380.6218 1401.0216 1464.0574 1467.0072 1475.2952 1480.7833 1488.9150 1494.5044 1509.4408 1655.4740 2974.2429 2979.3510 2996.7160 3011.8737 3019.4150 3033.1450 3046.8010 3051.7565 3064.2268 3070.0596 3073.4846 3075.4153 3081.0675 3085.5943 3098.9873 3500.3805 8.8112 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