Gaussian 09 GINC-KIMIK2030 CBGUSER 000210725 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.2375999999999 0 1 AuxInfo=1/0/N:18,13,14,15,16,8,12,9,17,7,10,11,19,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:32SN2N2N2NNC3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s2;s1s3s10;s4s10;s9;s9;s13;s14;s5s15s16;s12;s3s4s6;s8;s8;s13;s14;s15;s16;s18;s18;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11749.inp" -scrdir="/scratch/" chk=000210725.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210725 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 32 14 14 14 14 14 12 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 18 18 18 8 11 7 10 11 19 12 19 17 29 30 19 31 32 8 9 20 21 13 14 11 12 18 15 22 16 23 17 24 17 25 26 27 28 1.8111 1.755 1.2975 1.4113 1.3477 1.3916 1.3568 1.3904 1.4106 1.0088 1.0086 1.3798 1.0084 1.0085 1.5065 1.4832 1.1117 1.1101 1.4046 1.4061 1.4119 1.4313 1.4865 1.3912 1.0902 1.3912 1.0928 1.4138 1.0861 1.4129 1.0865 1.1043 1.1005 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 11 12 17 17 29 19 19 31 2 2 8 1 1 1 7 7 20 7 7 13 2 2 11 1 1 3 4 4 10 9 9 15 9 9 16 13 13 17 14 14 17 5 5 15 12 12 12 26 26 27 3 3 4 1 2 3 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 11 10 19 19 29 30 30 31 32 32 8 9 9 7 20 21 20 21 21 13 14 14 11 12 12 3 10 10 10 18 18 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 26 27 28 27 28 28 4 6 6 101.6725 122.165 115.3103 117.9184 117.0782 117.1321 112.7908 119.3824 119.4245 118.1378 126.3191 117.9978 115.6764 112.046 106.3603 110.0321 111.6344 110.029 106.5396 120.5816 119.9003 119.516 124.3095 118.7063 116.8271 115.2948 120.3939 124.2804 120.7368 117.3558 121.9034 120.6583 120.0002 119.3384 120.6353 119.4415 119.9228 119.5889 120.0613 120.347 119.5929 119.9846 120.42 119.9133 119.982 120.001 110.6736 112.6837 110.7668 108.374 106.0798 107.9971 124.8386 117.5565 117.5892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 10 10 7 7 19 19 11 11 19 19 12 12 29 29 30 30 31 31 32 32 2 2 2 9 9 9 2 2 8 8 7 7 14 14 7 7 13 13 2 2 12 12 2 2 11 11 4 4 4 10 10 10 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 7 7 10 10 11 11 19 19 12 12 19 19 17 17 17 17 19 19 19 19 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 20 21 3 10 8 9 11 12 1 10 4 6 10 18 3 6 15 16 15 16 3 4 3 4 1 20 21 1 20 21 13 14 13 14 15 22 15 22 16 23 16 23 1 3 1 3 4 18 4 18 26 27 28 26 27 28 17 24 17 24 17 25 17 25 5 16 5 16 5 15 5 15 -36.9974 -159.2351 85.7515 -160.234 21.7009 -3.7801 177.2101 -18.3145 166.3944 -178.0017 -0.0216 -2.7053 175.8121 -1.0458 179.6703 3.2635 -175.2534 -161.4443 22.2577 -22.7821 160.9199 170.6141 -10.759 10.7369 -170.6361 33.4492 152.6283 -89.3015 -147.521 -28.3418 89.7283 131.1632 -48.3069 -47.9515 132.5784 -179.977 -0.6222 -0.5048 178.8499 -179.7418 0.4945 0.7824 -178.9813 4.4618 -173.421 179.8337 1.951 174.2816 -6.4676 -1.3605 177.8903 -129.706 -8.1804 112.9265 51.0191 172.5446 -66.3485 -0.2971 -179.6803 -179.6561 0.9607 -0.25 179.1771 179.5126 -1.0603 -175.4657 0.8316 3.9158 -179.7869 175.7357 -0.5591 -3.6889 -179.9836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 8954 LenP2D= 28727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.38D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00751 0.01035 0.01140 0.01311 0.01451 0.01551 0.01577 0.01714 0.01763 0.01788 0.01826 0.01865 0.01945 0.01957 0.01960 0.02037 0.02047 0.02065 0.02090 0.02110 0.02136 0.02139 0.02203 0.04712 0.06004 0.07391 0.07466 0.07528 0.11643 0.11838 0.15729 0.15955 0.16000 0.16000 0.16000 0.16001 0.16010 0.16017 0.16044 0.16074 0.16104 0.21763 0.22016 0.22606 0.23003 0.23573 0.24407 0.24754 0.24863 0.24979 0.24997 0.25012 0.25038 0.25207 0.25437 0.28947 0.30702 0.31958 0.32600 0.33215 0.33463 0.33634 0.33661 0.34208 0.34666 0.35091 0.35254 0.35459 0.37563 0.39146 0.40941 0.41132 0.41663 0.42575 0.43861 0.44541 0.44922 0.45791 0.46146 0.46189 0.46250 0.46297 0.46641 0.46855 0.49277 0.51173 0.51729 0.55636 0.66072 RFO step: Lambda=-2.83712330D-07. 1 2 3 0.00147829 0.00000155 0.00000000 0.00000184 0.00000145 0.00000145 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 R34 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 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 3.58602 3.44768 2.50722 2.65383 2.55394 2.59372 2.57293 2.60085 2.62954 1.92018 1.92015 2.59965 1.92028 1.92036 2.88433 2.79213 2.07412 2.08766 2.69278 2.70146 2.70907 2.71824 2.84843 2.65577 2.06944 2.64306 2.06744 2.69285 2.07273 2.70228 2.07342 2.08668 2.07963 2.08971 1.66001 2.13548 2.02354 2.04263 2.10870 2.11142 2.06291 2.07522 2.08241 2.12556 2.10186 2.07324 2.10702 1.93493 1.83322 1.86850 1.98893 1.92756 1.90489 2.15445 2.08354 2.04514 2.18651 2.07561 2.01270 2.03897 2.08450 2.15860 2.12779 2.05302 2.10238 2.12342 2.10683 2.05293 2.12518 2.05062 2.10739 2.10414 2.09098 2.08806 2.10384 2.09409 2.08525 2.11227 2.10627 2.06464 1.92380 1.91469 1.93440 1.92937 1.85412 1.90677 2.19945 2.04300 2.04072 -0.90003 -3.05598 1.20349 -2.72807 0.46226 -0.15843 3.03237 -0.42581 2.86127 -3.13134 -0.04074 -0.01148 3.13611 -0.01984 3.11964 0.04129 -3.10628 3.13109 -0.00961 0.00857 -3.13213 3.13437 -0.00179 -0.00900 3.13803 0.87150 2.93515 -1.19660 -2.32026 -0.25661 1.89482 3.08049 -0.05012 -0.01174 3.14084 -3.13227 0.00695 -0.00144 3.13779 3.13270 -0.00906 0.00141 -3.14035 0.14665 -2.94268 -3.13578 0.05807 2.98482 -0.15460 -0.02547 3.11830 -2.25101 -0.12255 1.98456 0.88850 3.01696 -1.15912 -0.00023 -3.14068 -3.13952 0.00321 0.00028 3.13885 -3.14114 -0.00258 -3.13879 0.00193 0.00166 -3.14080 3.13877 -0.00196 0.00019 -3.14054 0.00004 0.00005 0.00001 -0.00007 -0.00006 0.00005 -0.00004 0.00009 -0.00004 -0.00005 -0.00005 0.00003 -0.00004 -0.00003 -0.00004 -0.00013 0.00000 -0.00005 0.00002 -0.00001 -0.00008 0.00001 0.00002 -0.00011 -0.00001 -0.00009 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00008 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00006 -0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00014 0.00004 -0.00003 -0.00004 0.00002 0.00007 -0.00014 -0.00010 -0.00010 0.00006 -0.00004 -0.00005 -0.00008 0.00001 0.00004 -0.00006 0.00004 0.00004 -0.00010 -0.00007 0.00009 -0.00006 -0.00003 -0.00004 -0.00006 0.00005 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00034 -0.00011 0.00000 0.00001 -0.00003 -0.00004 0.00006 -0.00004 -0.00007 0.00011 -0.00036 0.00023 0.00014 -0.00016 0.00008 0.00002 -0.00002 -0.00016 0.00025 -0.00001 0.00009 -0.00008 -0.00008 0.00012 -0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00006 -0.00004 -0.00005 0.00006 0.00003 0.00007 -0.00007 0.00004 0.00000 -0.00096 -0.00090 -0.00123 0.00040 0.00028 -0.00002 -0.00021 -0.00070 -0.00070 -0.00013 -0.00001 -0.00035 -0.00011 0.00003 -0.00006 0.00034 0.00010 0.00060 0.00070 -0.00082 -0.00072 -0.00068 -0.00046 0.00065 0.00087 0.00091 0.00089 0.00109 0.00110 0.00108 0.00128 0.00124 0.00114 0.00107 0.00098 0.00002 0.00009 0.00011 0.00019 -0.00028 0.00000 -0.00037 -0.00009 0.00045 0.00032 0.00046 0.00033 -0.00035 -0.00025 -0.00034 -0.00025 0.00053 0.00054 0.00057 0.00044 0.00045 0.00048 0.00013 0.00011 0.00005 0.00003 0.00038 0.00007 0.00010 -0.00021 -0.00002 -0.00012 0.00000 -0.00010 -0.00023 -0.00013 0.00008 0.00018 0.00017 0.00025 0.00000 -0.00011 -0.00004 0.00007 -0.00007 0.00013 0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00044 -0.00005 -0.00010 0.00003 -0.00006 -0.00010 0.00003 0.00005 -0.00015 0.00001 -0.00008 0.00009 0.00008 -0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00003 0.00000 -0.00021 0.00002 -0.00003 0.00003 0.00007 -0.00003 -0.00004 -0.00012 0.00017 0.00018 -0.00044 0.00023 -0.00033 0.00016 -0.00034 0.00019 -0.00004 0.00035 0.00016 -0.00018 0.00002 0.00006 -0.00010 -0.00001 0.00007 -0.00009 0.00002 0.00004 -0.00006 0.00002 -0.00004 -0.00004 0.00008 0.00000 -0.00002 0.00001 0.00007 0.00002 -0.00009 0.00003 -0.00004 0.00001 -0.00001 0.00010 -0.00009 -0.00013 0.00002 -0.00005 -0.00004 0.00006 0.00016 -0.00007 0.00013 -0.00006 -0.00013 -0.00026 -0.00058 -0.00012 -0.00016 -0.00018 0.00039 -0.00048 -0.00007 -0.00006 -0.00002 -0.00032 -0.00001 -0.00030 -0.00014 0.00048 0.00017 0.00185 0.00218 -0.00223 -0.00190 -0.00103 -0.00075 0.00078 0.00106 0.00041 0.00049 0.00107 -0.00019 -0.00011 0.00047 0.00079 0.00065 0.00137 0.00122 -0.00025 0.00004 -0.00011 0.00018 0.00045 -0.00002 0.00031 -0.00016 0.00061 0.00056 0.00021 0.00016 -0.00035 -0.00052 0.00001 -0.00016 0.00144 0.00131 0.00148 0.00160 0.00147 0.00164 -0.00004 0.00034 -0.00032 0.00006 -0.00036 -0.00014 0.00013 0.00034 0.00032 0.00000 -0.00006 -0.00038 -0.00012 0.00020 -0.00033 -0.00001 0.00017 0.00036 0.00013 -0.00007 -0.00007 0.00003 -0.00006 0.00019 -0.00008 -0.00009 -0.00008 0.00007 -0.00006 -0.00005 -0.00005 -0.00042 -0.00001 -0.00017 0.00008 -0.00002 -0.00020 -0.00003 0.00014 -0.00020 -0.00003 -0.00012 0.00003 0.00013 -0.00005 -0.00002 -0.00004 0.00002 -0.00005 -0.00004 -0.00034 -0.00031 0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00009 -0.00019 0.00028 -0.00018 -0.00021 0.00037 -0.00049 0.00023 -0.00032 0.00017 -0.00020 0.00060 0.00015 -0.00009 -0.00006 -0.00003 0.00002 -0.00004 0.00005 -0.00014 0.00009 0.00005 -0.00005 0.00000 -0.00001 -0.00007 0.00008 0.00006 -0.00003 -0.00002 0.00009 0.00002 -0.00011 0.00004 -0.00004 0.00000 0.00001 0.00011 -0.00012 -0.00020 -0.00002 -0.00011 0.00002 0.00009 0.00023 -0.00013 0.00017 -0.00005 -0.00109 -0.00116 -0.00181 0.00028 0.00011 -0.00020 0.00019 -0.00118 -0.00077 -0.00020 -0.00003 -0.00068 -0.00012 -0.00027 -0.00019 0.00082 0.00026 0.00245 0.00288 -0.00306 -0.00262 -0.00171 -0.00121 0.00143 0.00193 0.00132 0.00138 0.00215 0.00091 0.00097 0.00174 0.00204 0.00179 0.00244 0.00220 -0.00023 0.00013 0.00000 0.00037 0.00017 -0.00003 -0.00006 -0.00026 0.00106 0.00088 0.00067 0.00049 -0.00070 -0.00077 -0.00033 -0.00040 0.00197 0.00185 0.00205 0.00204 0.00192 0.00213 0.00009 0.00045 -0.00026 0.00009 0.00002 -0.00007 0.00022 0.00013 0.00029 -0.00013 -0.00006 -0.00048 -0.00035 0.00007 -0.00026 0.00017 3.58619 3.44804 2.50735 2.65376 2.55387 2.59375 2.57287 2.60105 2.62946 1.92010 1.92006 2.59972 1.92022 1.92031 2.88429 2.79171 2.07410 2.08749 2.69286 2.70144 2.70887 2.71820 2.84857 2.65557 2.06941 2.64294 2.06747 2.69298 2.07268 2.70225 2.07338 2.08669 2.07958 2.08966 1.65967 2.13517 2.02355 2.04261 2.10871 2.11145 2.06294 2.07513 2.08222 2.12584 2.10169 2.07303 2.10739 1.93444 1.83345 1.86818 1.98910 1.92737 1.90550 2.15460 2.08345 2.04508 2.18648 2.07563 2.01266 2.03902 2.08436 2.15870 2.12783 2.05297 2.10238 2.12341 2.10676 2.05301 2.12523 2.05059 2.10737 2.10423 2.09101 2.08795 2.10388 2.09405 2.08525 2.11228 2.10638 2.06453 1.92360 1.91467 1.93430 1.92938 1.85420 1.90700 2.19932 2.04317 2.04067 -0.90112 -3.05715 1.20168 -2.72778 0.46237 -0.15863 3.03256 -0.42698 2.86051 -3.13153 -0.04077 -0.01215 3.13599 -0.02011 3.11945 0.04211 -3.10602 3.13354 -0.00672 0.00551 -3.13476 3.13265 -0.00300 -0.00757 3.13996 0.87282 2.93654 -1.19445 -2.31936 -0.25564 1.89656 3.08253 -0.04833 -0.00930 -3.14015 -3.13251 0.00708 -0.00143 3.13816 3.13287 -0.00908 0.00135 -3.14060 0.14771 -2.94180 -3.13511 0.05856 2.98412 -0.15538 -0.02580 3.11789 -2.24904 -0.12070 1.98661 0.89054 3.01888 -1.15699 -0.00013 -3.14023 -3.13978 0.00330 0.00031 3.13878 -3.14091 -0.00245 -3.13850 0.00180 0.00161 -3.14128 3.13842 -0.00189 -0.00007 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000029 0.008320 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.205696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 18 18 18 8 11 7 10 11 19 12 19 17 29 30 19 31 32 8 9 20 21 13 14 11 12 18 15 22 16 23 17 24 17 25 26 27 28 1.8976 1.8244 1.3268 1.4043 1.3515 1.3725 1.3615 1.3763 1.3915 1.0161 1.0161 1.3757 1.0162 1.0162 1.5263 1.4775 1.0976 1.1047 1.425 1.4296 1.4336 1.4384 1.5073 1.4054 1.0951 1.3986 1.094 1.425 1.0968 1.43 1.0972 1.1042 1.1005 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 11 12 17 17 29 19 19 31 2 2 8 1 1 1 7 7 20 7 7 13 2 2 11 1 1 3 4 4 10 9 9 15 9 9 16 13 13 17 14 14 17 5 5 15 12 12 12 26 26 27 3 3 4 1 2 3 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 11 10 19 19 29 30 30 31 32 32 8 9 9 7 20 21 20 21 21 13 14 14 11 12 12 3 10 10 10 18 18 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 26 27 28 27 28 28 4 6 6 95.1113 122.3542 115.9402 117.034 120.8197 120.9755 118.1961 118.9012 119.3132 121.7856 120.4279 118.7879 120.7232 110.8633 105.0358 107.0574 113.9571 110.4412 109.1424 123.4411 119.3782 117.1779 125.2777 118.9236 115.3192 116.8244 119.4331 123.6789 121.9132 117.6294 120.4573 121.6629 120.7125 117.6245 121.7637 117.4918 120.7445 120.5586 119.8046 119.6368 120.5413 119.9827 119.4757 121.0244 120.6802 118.2954 110.2257 109.7038 110.8332 110.5446 106.233 109.2501 126.0192 117.0553 116.9247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 10 10 7 7 19 19 11 11 19 19 12 12 29 29 30 30 31 31 32 32 2 2 2 9 9 9 2 2 8 8 7 7 14 14 7 7 13 13 2 2 12 12 2 2 11 11 4 4 4 10 10 10 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 7 7 10 10 11 11 19 19 12 12 19 19 17 17 17 17 19 19 19 19 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 20 21 3 10 8 9 11 12 1 10 4 6 10 18 3 6 15 16 15 16 3 4 3 4 1 20 21 1 20 21 13 14 13 14 15 22 15 22 16 23 16 23 1 3 1 3 4 18 4 18 26 27 28 26 27 28 17 24 17 24 17 25 17 25 5 16 5 16 5 15 5 -51.5681 -175.095 68.9552 -156.3066 26.4853 -9.0776 173.742 -24.3969 163.9389 -179.4124 -2.3345 -0.6575 179.6856 -1.1368 178.7421 2.3658 -177.977 179.3983 -0.5506 0.4909 -179.458 179.5861 -0.1026 -0.5155 179.7958 49.9333 168.172 -68.5602 -132.9414 -14.7027 108.5651 176.4993 -2.8716 -0.6725 -180.0433 -179.4661 0.3983 -0.0824 179.782 179.4906 -0.5189 0.0808 -179.9287 8.4026 -168.6033 -179.667 3.3272 171.0175 -8.858 -1.4593 178.6652 -128.9734 -7.0217 113.7069 50.9073 172.8591 -66.4124 -0.013 -179.9478 -179.8814 0.1839 0.0162 179.8426 -179.974 -0.1476 -179.8395 0.1106 0.0954 -179.9545 179.8381 -0.1122 0.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.2375999999999 AuxInfo=1/0/N:18,13,14,15,16,8,12,9,17,7,10,11,19,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:32SN2N2N2NNC3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s2;s1s3s10;s4s10;s9;s9;s13;s14;s5s15s16;s12;s3s4s6;s8;s8;s13;s14;s15;s16;s18;s18;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.116550 0.000000 2.630175 3.738799 0.000000 4.518185 3.690545 2.465795 0.000000 8.066517 6.419954 9.922827 10.041943 0.000000 4.995825 5.520680 2.370003 2.369365 11.909815 0.000000 2.756396 1.297514 4.267741 4.787312 5.696980 6.353296 0.000000 1.811116 2.503665 3.996742 5.225617 6.480833 6.304077 1.506452 0.000000 4.048888 2.385415 5.733841 6.072011 4.214132 7.778717 1.483186 2.530903 0.000000 2.753324 1.411336 2.439936 2.423768 7.821835 4.117265 2.371740 2.942229 3.715317 0.000000 1.755027 2.496309 1.347742 2.763670 8.582202 3.570065 2.920986 2.765214 4.387829 1.411865 0.000000 4.058022 2.445608 2.821956 1.356817 8.714892 3.599379 3.639283 4.346110 4.819915 1.431295 2.421970 0.000000 4.804719 3.532297 6.688488 7.123526 3.710919 8.793813 2.508490 3.038398 1.404595 4.782329 5.354648 5.884980 0.000000 4.918028 2.956829 6.407195 6.502199 3.711038 8.301000 2.501270 3.690065 1.406140 4.307498 5.109734 5.228477 2.428211 0.000000 6.109620 4.714723 8.030175 8.356182 2.444946 10.110498 3.787785 4.370393 2.429195 6.044458 6.687408 7.070748 1.391161 2.806879 0.000000 6.198473 4.298299 7.795507 7.830508 2.445004 9.682064 3.783148 4.848761 2.430332 5.674178 6.491347 6.531887 2.807236 1.391242 2.447953 0.000000 6.712239 5.028349 8.521631 8.674880 1.410640 10.516443 4.288723 5.126590 2.805558 6.425361 7.179481 7.357036 2.424125 2.423454 1.413775 1.412863 0.000000 5.304004 2.898293 4.307800 2.429824 8.443385 4.797326 4.165213 5.209446 4.999575 2.550869 3.808281 1.486455 6.016042 5.199745 7.025688 6.337953 7.173760 0.000000 3.916635 4.145955 1.391580 1.390356 10.544280 1.379802 4.994546 5.046823 6.412185 2.739420 2.314417 2.353842 7.431267 6.960138 8.739943 8.340525 9.148709 3.706321 0.000000 2.377027 3.359733 4.872889 6.252175 6.081304 7.224571 2.177184 1.111692 2.640351 3.947878 3.696944 5.369291 2.919675 3.696086 4.075135 4.665228 4.820835 6.190974 6.008919 0.000000 2.426916 3.033815 4.315365 5.477374 6.807717 6.536642 2.155759 1.110118 3.042832 3.366204 3.203223 4.644443 3.143682 4.374440 4.493662 5.432881 5.484007 5.456979 5.312229 1.780694 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1.798993 0.000000 8.808613 6.869866 10.468789 10.366749 1.016118 12.305347 6.317902 7.397184 4.867151 8.267330 9.165260 9.035502 4.555604 4.055836 3.374594 2.665786 2.101796 8.587662 10.955085 7.182194 7.963191 5.491342 4.780069 3.708129 2.470910 7.738736 9.482171 8.380954 0.000000 8.587355 7.182747 10.598325 10.849745 1.016099 12.628704 6.338522 7.107566 4.872505 8.560594 9.260438 9.533427 4.068330 4.554511 2.671924 3.377186 2.103351 9.305211 11.269053 6.651403 7.660788 4.752453 5.515429 2.482821 3.704162 8.571304 10.293594 9.042230 1.743739 0.000000 5.977760 6.058491 3.265852 2.512779 12.472882 1.016169 7.052286 7.041687 8.418699 4.697077 4.371879 3.866143 9.598779 8.765968 10.869617 10.131137 11.134827 4.846542 2.067923 8.041440 6.923278 9.646379 8.048548 11.766334 10.533537 5.618435 4.543291 5.512713 12.789659 13.219297 0.000000 5.080911 6.086949 2.520043 3.270740 12.423637 1.016211 6.819374 6.483690 8.247394 4.706681 3.861171 4.399796 9.261362 8.835926 10.597020 10.218949 11.055393 5.714601 2.072199 7.354984 6.431328 9.136886 8.289637 11.394069 10.766492 6.391597 5.714124 6.336504 12.855132 13.076621 1.775713 0.000000 0.8654603 0.1632830 0.1403659 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10440 NPrTT= 53087 LenC2= 8919 LenP2D= 28615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.73D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1173.58986342890 -1173.66077336025 -0.070909931357 -1173.86986332921 -0.209089968954 -1173.87831525773 -0.008451928520 -1173.90418861931 -0.025873361581 -1173.90640885030 -0.002220230996 -1173.90657802864 -0.000169178333 -1173.90659713982 -0.000019111186 -1173.90660026577 -0.000003125945 -1173.90671528580 -0.000115020028 -1173.90671518908 0.000000096717 -1173.90671546677 -0.000000277689 -1173.90671562729 -0.000000160523 -1173.90671563501 -0.000000007718 -1173.90671563561 -0.000000000601 -1173.90671563566 -0.000000000052 -1173.90671563566 0.000000000002 -1173.90671564 17 1.169757482377e+03 -5.632585988550e+03 1.848947201679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29343341e+00 -3.26752267e-01 -6.36716847e-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 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011106182 0.037672616 0.020956223 -0.014550113 -0.013726317 0.001635009 -0.019626004 -0.012287275 0.000464521 -0.017128278 0.008074543 0.003670700 -0.009627382 -0.003264734 -0.004192344 0.008243336 0.001043641 -0.005720438 0.024165365 0.000308415 0.002324130 0.017567170 0.007608054 -0.019031865 -0.014012538 0.000735971 0.001207575 0.004894664 -0.011613408 -0.001679550 -0.010481675 -0.011674778 -0.006576715 -0.005944129 0.009958293 0.002023807 -0.001579555 0.007284867 -0.002753016 -0.005250463 -0.006588398 0.004627119 0.003310193 -0.000907032 -0.000149652 0.001826985 -0.000696290 0.000353500 0.018445707 0.000590765 0.003196663 0.008558090 -0.012848016 -0.000766793 0.014317843 -0.000058729 0.001529278 -0.004260492 -0.005700366 -0.001510085 -0.001283261 0.000061688 0.000536570 -0.001286365 0.002600650 -0.003199462 -0.001969451 -0.000015097 -0.000049426 0.005194740 0.002058742 -0.004233518 0.003432911 -0.003454315 0.004790073 0.001645016 0.001407677 -0.000576204 -0.003728321 0.003683195 0.000629753 0.002281006 0.000413575 -0.001965007 0.002784278 -0.006443378 0.010054398 0.006717956 0.006395020 -0.008288740 -0.001425472 -0.009587879 -0.000885482 -0.000125577 0.008968299 0.003578977 0.037672616 0.008719329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.92633464619 -1173.92636572510 -0.000031078915 -1173.92636467218 0.000001052919 -1173.92636604773 -0.000001375545 -1173.92636610711 -0.000000059381 -1173.92636612305 -0.000000015940 -1173.92636612451 -0.000000001464 -1173.92636612459 -0.000000000078 -1173.92636612462 -0.000000000030 -1173.92636612 9 1.169112481525e+03 -5.611304405100e+03 1.838826660263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093936 -14.022129 -14.011519 -13.994380 -13.989561 -13.987818 -9.997775 -9.966990 -9.961710 -9.951860 -9.948176 -9.935731 -9.933401 -9.912470 -9.910416 -9.907108 -9.906112 -9.903246 -9.879170 -7.695045 -5.717776 -5.713630 -5.704486 -0.915742 -0.859370 -0.853132 -0.821911 -0.814656 -0.768645 -0.726332 -0.713021 -0.680116 -0.672179 -0.647913 -0.609702 -0.594679 -0.560704 -0.558117 -0.543592 -0.510036 -0.489791 -0.484036 -0.480141 -0.463846 -0.448908 -0.436611 -0.423094 -0.410755 -0.392953 -0.390735 -0.384236 -0.375776 -0.355640 -0.353226 -0.350162 -0.347727 -0.337811 -0.325922 -0.320962 -0.308253 -0.301486 -0.286929 -0.269147 -0.256223 -0.249860 -0.229273 -0.220967 -0.202764 -0.198431 -0.180262 -0.165577 -0.083373 -0.053500 -0.038986 -0.017704 -0.000571 0.024088 0.040532 0.047466 0.074629 0.085764 0.094909 0.095748 0.103846 0.111140 0.117981 0.124098 0.144851 0.147881 0.153031 0.159622 0.164181 0.167504 0.174920 0.189035 0.195937 0.200856 0.207918 0.213467 0.232233 0.239000 0.247836 0.252304 0.258860 0.263134 0.267746 0.276724 0.278499 0.284850 0.289630 0.296188 0.303641 0.311092 0.322062 0.326029 0.334349 0.338553 0.346411 0.353991 0.358501 0.365396 0.371566 0.377416 0.383971 0.389648 0.394621 0.397676 0.400171 0.406714 0.414897 0.418417 0.428391 0.433696 0.435727 0.438588 0.462750 0.464509 0.467440 0.476687 0.492251 0.498363 0.506237 0.518499 0.533794 0.547801 0.556601 0.561123 0.572845 0.591080 0.606804 0.616618 0.631614 0.636316 0.648037 0.659457 0.660586 0.676150 0.683848 0.699926 0.715166 0.722177 0.737045 0.746298 0.765154 0.786719 0.803483 0.829513 0.844122 0.861549 0.880563 0.896238 0.903844 0.922130 0.937287 0.949811 0.965099 0.968357 0.985804 1.009649 1.013377 1.037866 1.050610 1.071635 1.109550 1.109980 1.133272 1.142002 1.153364 1.176518 1.207327 1.243859 1.255114 1.279607 1.311895 1.337932 1.393611 1.411784 1.429733 1.466863 1.475956 1.510081 5.129179 5.141946 5.236615 7.476934 22.315524 22.383508 22.460976 22.516356 22.574052 22.586227 22.590385 22.612002 22.651774 22.701624 22.716287 22.721654 22.783818 31.460580 31.479044 31.542875 31.549056 31.579733 191.738311 121.095941 22.046929 22.045924 22.045458 22.045033 22.045597 15.957704 15.954744 15.957733 15.955692 15.955529 15.955636 15.954036 15.954575 15.954056 15.954755 15.954614 15.954301 15.955151 18.392660 17.453639 17.459799 17.472755 1.826730 1.847112 1.862595 1.950090 2.041283 1.572365 1.913548 1.776489 1.606650 1.689189 1.626704 1.701960 1.815024 1.420729 1.700885 1.746894 1.623942 1.309755 1.358221 1.482086 1.653282 1.573967 1.514787 1.340143 1.196354 1.168468 1.360454 1.420654 1.223635 1.175247 1.436381 1.165786 1.435504 1.317348 1.474507 1.334974 1.540039 1.410754 1.460352 1.495163 1.930762 1.521780 1.139607 1.813799 1.898036 1.619279 1.900024 1.640641 1.717868 1.796973 1.364615 1.781217 2.033509 1.919037 2.351402 1.277396 1.425801 1.247305 1.957187 1.268626 1.377739 1.225503 1.564616 1.237185 1.423836 1.340803 1.258505 1.186590 1.518553 1.360770 1.580115 1.428675 1.532884 1.115374 2.223748 1.308129 1.564455 1.490367 1.335328 1.442025 1.563647 1.427805 1.281931 1.295822 1.293207 1.404707 1.424069 1.407432 1.397218 2.009554 1.496678 1.589698 1.528496 1.880392 1.641295 2.151880 1.827177 1.731981 1.903520 1.872552 2.095641 2.092339 1.818731 1.724228 1.928180 2.242255 1.980186 1.740158 2.193898 2.365360 2.240457 1.835512 2.259679 2.654910 2.279560 2.554115 1.731460 2.009274 2.382690 2.250749 2.102856 2.465930 2.008185 3.410704 2.836804 2.585835 2.504669 2.533903 2.921956 2.125839 2.349594 2.261282 2.414494 2.206669 2.552151 2.216033 2.072634 2.289670 2.052462 2.184243 2.351111 2.618274 2.613517 2.558183 2.568659 2.619139 2.629856 3.117339 2.961661 2.835419 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0.14056 0.01223 -0.11426 -0.11297 0.03109 0.01633 -0.03214 -0.06701 0.49907 0.59102 -1.04348 1.36268 -0.52042 -0.58901 1.01085 0.44694 -0.49408 -0.15273 0.45399 0.21046 -1.58121 -0.64498 -0.27965 0.12022 -0.58004 0.19560 -0.37695 0.13027 0.12845 0.22779 0.08844 -0.06271 -0.00956 0.09793 0.01913 -0.36107 0.45306 -0.27351 0.01123 -0.15259 -0.15874 0.75150 0.09757 -0.05421 0.16026 -0.23514 -0.24997 -0.29141 -0.00564 -0.03767 -0.03196 -0.08547 -0.01496 -0.01907 0.04948 0.00781 -0.00036 0.00620 0.00499 0.00069 -0.00598 -0.00818 0.01924 -0.01278 -0.00092 -0.00813 -0.00048 0.01153 -0.01738 -0.00610 -0.01784 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22728 0.97872 1.00665 1.08873 0.84547 1.79306 1.79610 1.80536 0.21155 0.21135 0.20985 0.63227 0.66846 0.78791 0.40863 0.53999 0.75450 1.15964 0.83038 0.87402 0.75175 0.93748 1.11367 0.90077 -0.04819 0.23780 0.30059 1.15966 0.83043 0.87915 0.72483 0.95558 1.08735 0.91316 -0.01796 0.19150 0.29784 1.15971 0.83036 0.88330 0.73547 1.00313 1.04757 0.89239 0.07432 0.15525 0.29987 1.15903 0.83141 0.81208 0.75610 0.95459 1.01734 1.18213 0.19399 0.26922 0.50969 1.15906 0.83135 0.82267 0.72493 0.95899 1.00496 1.19065 0.19155 0.18081 0.52316 1.17445 0.81395 0.76717 0.37388 0.91288 0.84552 0.78196 -0.04975 0.04969 0.21044 1.17428 0.81413 0.70948 0.85442 0.86511 0.90006 0.89672 0.21720 0.16187 0.23286 1.17432 0.81388 0.74764 0.47785 0.89387 0.89792 0.82423 -0.12438 -0.22598 0.15778 1.17424 0.81408 0.75245 0.33620 0.85702 0.90338 0.86137 0.03277 -0.12758 0.22972 1.17441 0.81399 0.74894 0.61849 0.88119 0.88186 0.79436 0.08698 0.13234 0.24950 1.17449 0.81390 0.77310 0.37656 0.87105 0.93105 0.72641 -0.01504 0.00650 0.19749 1.17439 0.81399 0.75188 0.55797 0.92013 0.90889 0.77858 0.06529 0.16374 0.23234 1.17440 0.81396 0.75549 0.55977 0.94058 0.90368 0.75783 0.09268 0.16195 0.20505 1.17431 0.81413 0.74210 0.54439 0.92477 0.88544 0.82667 0.18599 0.10244 0.24171 1.17432 0.81411 0.74341 0.54935 0.91344 0.89756 0.82308 0.09504 0.15004 0.25416 1.17446 0.81409 0.77102 0.31323 0.83565 0.92104 0.79305 -0.07801 -0.17184 0.12150 1.17418 0.81429 0.72676 0.71094 0.94373 0.86964 0.92557 0.20732 0.17424 0.21784 1.17441 0.81431 0.78142 0.25454 0.86094 0.88010 0.79381 0.02852 0.30064 0.18664 0.51250 0.22323 0.50504 0.20070 0.51877 0.27393 0.51087 0.21562 0.51518 0.26679 0.51494 0.26617 0.50428 0.25089 0.50812 0.25111 0.50559 0.25956 0.49463 0.19440 0.49481 0.19543 0.48846 0.18078 0.48858 0.18039 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 S N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.293022 -0.057910 -0.021527 -0.081368 -0.685574 -0.588140 0.119802 -0.826130 0.362867 0.166343 -0.382072 0.144483 -0.367179 -0.365392 -0.441944 -0.414505 0.505830 -0.764495 -0.075333 0.264267 0.294259 0.207299 0.273510 0.218028 0.218889 0.244834 0.240765 0.234844 0.310973 0.309752 0.330768 0.331034 0.00000 1.84389357e+00 -2.72019878e-01 -2.33638203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6867 -0.6914 -0.5938 4.7745 -65.9843 -115.4730 -120.8726 -0.5890 0.2212 -5.9556 34.7923 -14.6964 -20.0959 -0.5890 0.2212 -5.9556 147.6868 -71.6964 8.1088 51.2989 -32.4278 47.5289 0.7376 -18.4537 2.9882 -22.6518 -4461.9660 -1587.9994 -254.6957 -151.4251 -6.2078 79.4018 29.6731 24.4716 52.3061 -1491.7549 -1451.4088 -304.7279 -73.5684 16.3149 13.3794 0 -1173.9263661 8.993E-9 5.777E-5 25.8672295,-10.9263854,-14.9408441,-0.4379058,0.1644853,-4.4278774 C01 [X(C13H13N5S1)] 1.8438936 -0.2720199 -0.2336382 @ 0.000002193 0.000028295 0.000040583 -0.000041673 -0.000051915 0.000049123 0.000114040 0.000039767 -0.000040640 0.000083984 -0.000089688 -0.000041216 0.000000198 0.000046852 0.000090698 -0.000103165 -0.000022497 0.000027950 0.000056265 0.000063859 0.000020483 0.000104029 -0.000015482 -0.000184503 -0.000163572 0.000006111 -0.000023021 0.000062732 0.000128140 -0.000023536 -0.000091951 -0.000144737 0.000001096 -0.000018414 0.000037024 -0.000000743 0.000145994 -0.000008454 0.000022334 0.000102980 -0.000008307 -0.000011467 -0.000128568 0.000055699 -0.000040288 -0.000082184 0.000016947 -0.000004685 0.000073424 -0.000073861 -0.000010596 -0.000014741 -0.000069815 -0.000034039 -0.000061555 0.000062880 0.000108262 -0.000006844 0.000007616 0.000060348 -0.000030456 -0.000017801 0.000074572 -0.000000156 -0.000013794 0.000005275 -0.000013678 -0.000002751 0.000003258 -0.000009891 -0.000017680 0.000018490 -0.000008469 0.000015394 -0.000014645 -0.000013047 0.000003759 0.000014079 0.000008408 0.000012496 -0.000006351 0.000002969 0.000027310 0.000012809 -0.000011231 0.000028814 -0.000056174 -0.000031127 -0.000051248 -0.000019060 0.000035872 0.000019533 -0.000016909 0.000037636 -0.000012468 -0.000021485 258.2375999999999 AuxInfo=1/0/N:18,13,14,15,16,8,12,9,17,7,10,11,19,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:32SN2N2N2NNC3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s2;s1s3s10;s4s10;s9;s9;s13;s14;s5s15s16;s12;s3s4s6;s8;s8;s13;s14;s15;s16;s18;s18;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210725 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2375999999999 0 1 AuxInfo=1/0/N:18,13,14,15,16,8,12,9,17,7,10,11,19,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:32SN2N2N2NNC3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s2;s1s3s10;s4s10;s9;s9;s13;s14;s5s15s16;s12;s3s4s6;s8;s8;s13;s14;s15;s16;s18;s18;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31930.inp" -scrdir="/scratch/" chk=000210725-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 000210725 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 32 14 14 14 14 14 12 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000072 0.098913 0.022800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.286351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.4389049576 224 520 224 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2375999999999 AuxInfo=1/0/N:18,13,14,15,16,8,12,9,17,7,10,11,19,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:32SN2N2N2NNC3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s2;s1s3s10;s4s10;s9;s9;s13;s14;s5s15s16;s12;s3s4s6;s8;s8;s13;s14;s15;s16;s18;s18;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.178357 0.000000 2.716690 3.751225 0.000000 4.599155 3.701857 2.449454 0.000000 8.145153 6.461210 9.980673 10.074870 0.000000 5.057074 5.513935 2.343930 2.345506 11.927152 0.000000 2.827321 1.326764 4.331528 4.832289 5.746129 6.390119 0.000000 1.897639 2.478139 3.997420 5.150981 6.687374 6.246479 1.526323 0.000000 4.070645 2.414843 5.768707 6.112748 4.269377 7.794982 1.477531 2.610952 0.000000 2.820323 1.404347 2.455699 2.448161 7.856235 4.123042 2.393056 2.861109 3.731149 0.000000 1.824433 2.520475 1.351487 2.774985 8.653012 3.558234 2.982269 2.747085 4.423848 1.433578 0.000000 4.125786 2.448518 2.804574 1.361537 8.748339 3.578104 3.667381 4.251507 4.855216 1.438430 2.426517 0.000000 4.617489 3.734439 6.743707 7.377852 3.732724 8.905027 2.556192 3.045103 1.424960 4.945890 5.402385 6.165426 0.000000 5.186238 2.819622 6.474567 6.352989 3.727326 8.266943 2.509801 3.910983 1.429552 4.213730 5.191507 5.029931 2.436185 0.000000 5.980521 4.885342 8.087383 8.583166 2.451693 10.209942 3.842193 4.450430 2.471437 6.188434 6.743690 7.318883 1.405373 2.816638 0.000000 6.427307 4.217833 7.857116 7.708705 2.451872 9.648985 3.806545 5.081205 2.470812 5.611295 6.569238 6.380073 2.817775 1.398648 2.450975 0.000000 6.790840 5.103334 8.602192 8.752796 1.391490 10.569225 4.354764 5.324973 2.877894 6.491965 7.269875 7.435183 2.458058 2.456369 1.424993 1.429982 0.000000 5.377352 2.889144 4.311553 2.455466 8.442419 4.800013 4.169489 5.099742 5.024020 2.557186 3.829043 1.507327 6.402521 4.820194 7.367592 6.029529 7.230732 0.000000 3.986793 4.141122 1.372539 1.376311 10.567312 1.375674 5.033195 4.990342 6.431440 2.747610 2.309378 2.334836 7.563920 6.908840 8.858154 8.296377 9.206728 3.711479 0.000000 2.426181 3.398749 4.900613 6.225033 6.372880 7.204283 2.212423 1.097575 2.755090 3.923706 3.709806 5.330975 2.647882 4.172259 3.990471 5.132622 5.082765 6.137775 5.990646 0.000000 2.459951 2.862197 4.069798 5.078547 7.254937 6.170091 2.174375 1.104742 3.261141 3.028613 2.953605 4.245019 3.664625 4.494029 5.030532 5.662177 5.910043 5.058642 4.955731 1.794533 0.000000 4.258643 4.123960 6.628304 7.571098 4.594738 8.881365 2.813641 2.706345 2.196296 5.136437 5.332567 6.457407 1.095099 3.442852 2.145116 3.912419 3.432989 6.892504 7.585781 1.977940 3.269661 0.000000 5.243779 2.435846 6.067034 5.611908 4.620186 7.640246 2.678271 4.200182 2.164371 3.726899 4.879808 4.293998 3.419615 1.094045 3.910503 2.172013 3.453126 3.917719 6.309901 4.699351 4.720736 4.341320 0.000000 6.591714 5.858921 8.875379 9.533068 2.695185 11.065006 4.724371 5.080120 3.459434 7.109437 7.544842 8.295945 2.170367 3.913467 1.096842 3.448508 2.186199 8.404543 9.729284 4.426217 5.615623 2.458391 5.007287 0.000000 7.304573 4.853535 8.503529 8.100100 2.690734 10.134477 4.676007 6.044692 3.460939 6.203412 7.269793 6.782903 3.914978 2.166538 3.446965 1.097209 2.189240 6.229579 8.808715 6.176907 6.602503 5.009611 2.506274 4.358849 0.000000 5.511377 2.691345 4.814992 3.233229 7.666177 5.518880 3.950128 5.130543 4.551198 2.801032 4.156217 2.154572 5.967133 4.097347 6.802575 5.224426 6.510207 1.104221 4.380441 6.084176 5.286227 6.595429 3.090607 7.876133 5.321555 0.000000 6.244971 3.958105 4.779630 2.519268 9.403340 4.727859 5.253701 6.131424 6.108618 3.458218 4.570027 2.145151 7.495392 5.827429 8.435362 6.980690 8.233048 1.100493 3.890485 7.187145 6.052893 7.991213 4.866445 9.481780 7.076750 1.811987 0.000000 5.620693 3.019263 4.824928 3.152291 8.210139 5.446468 4.127561 5.020311 4.896204 2.914720 4.217779 2.163447 6.193079 4.735546 7.125924 5.890410 7.018283 1.105825 4.336377 6.030644 4.796683 6.666978 3.948208 8.129331 6.126817 1.767723 1.798993 0.000000 8.808613 6.869866 10.468789 10.366749 1.016118 12.305346 6.317902 7.397184 4.867151 8.267329 9.165260 9.035501 4.555604 4.055835 3.374594 2.665786 2.101796 8.587661 10.955085 7.182194 7.963191 5.491342 4.780069 3.708129 2.470910 7.738735 9.482170 8.380953 0.000000 8.587355 7.182747 10.598324 10.849745 1.016099 12.628704 6.338522 7.107565 4.872505 8.560594 9.260438 9.533426 4.068330 4.554511 2.671924 3.377186 2.103350 9.305210 11.269053 6.651403 7.660787 4.752452 5.515429 2.482821 3.704162 8.571303 10.293593 9.042230 1.743740 0.000000 5.977760 6.058492 3.265853 2.512779 12.472883 1.016169 7.052286 7.041687 8.418699 4.697077 4.371879 3.866143 9.598779 8.765968 10.869617 10.131137 11.134828 4.846543 2.067923 8.041441 6.923278 9.646380 8.048548 11.766334 10.533537 5.618435 4.543291 5.512714 12.789659 13.219297 0.000000 5.080911 6.086949 2.520044 3.270739 12.423638 1.016211 6.819374 6.483691 8.247394 4.706681 3.861171 4.399796 9.261362 8.835926 10.597020 10.218949 11.055393 5.714602 2.072200 7.354985 6.431328 9.136886 8.289637 11.394069 10.766492 6.391597 5.714124 6.336504 12.855131 13.076621 1.775712 0.000000 C13H13N5S 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 0 258.2375999999999 AuxInfo=1/0/N:18,13,14,15,16,8,12,9,17,7,10,11,19,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:32SN2N2N2NNC3CC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s2;s1s3s10;s4s10;s9;s9;s13;s14;s5s15s16;s12;s3s4s6;s8;s8;s13;s14;s15;s16;s18;s18;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8654603 0.1632830 0.1403659 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= 10440 NPrTT= 53087 LenC2= 8919 LenP2D= 28615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.73D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1173.61707193201 -1173.66785320214 -0.050781270139 -1173.87617098176 -0.208317779613 -1173.88508358147 -0.008912599714 -1173.92214622294 -0.037062641463 -1173.92593027745 -0.003784054513 -1173.92634643952 -0.000416162071 -1173.92637647003 -0.000030030508 -1173.92638791663 -0.000011446599 -1173.92638814107 -0.000000224447 -1173.92638787555 0.000000265526 -1173.92638842142 -0.000000545876 -1173.92638857953 -0.000000158112 -1173.92638861213 -0.000000032594 -1173.92638861275 -0.000000000618 -1173.92638861287 -0.000000000123 -1173.92638861285 0.000000000024 -1173.92638861286 -0.000000000014 -1173.92638861 18 1.169112439999e+03 -5.611304303239e+03 1.838826569670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237422. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 2.10D+03 4.05D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 2.91D+02 2.70D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 1.72D+00 1.50D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.16D-03 5.07D-03. 78 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 1.61D-07 3.26D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 2.28D-11 4.62D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 4.39D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.088 -6.311 192.236 5.338 -4.491 93.775 959.873 -37.266 413.081 22.477 -9.255 159.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2092.300S 2017-11-20T18:44:20.000+01:00 -88.09394 -14.02213 -14.01152 -13.99437 -13.98956 -13.98781 -9.99777 -9.96699 -9.96171 -9.95187 -9.94817 -9.93573 -9.93340 -9.91247 -9.91042 -9.90711 -9.90611 -9.90325 -9.87917 -7.69505 -5.71778 -5.71364 -5.70449 -0.91574 -0.85937 -0.85313 -0.82191 -0.81465 -0.76865 -0.72633 -0.71302 -0.68012 -0.67218 -0.64791 -0.60970 -0.59468 -0.56071 -0.55812 -0.54359 -0.51004 -0.48979 -0.48404 -0.48014 -0.46384 -0.44891 -0.43661 -0.42310 -0.41075 -0.39295 -0.39074 -0.38424 -0.37578 -0.35564 -0.35323 -0.35016 -0.34773 -0.33781 -0.32593 -0.32096 -0.30825 -0.30149 -0.28693 -0.26915 -0.25622 -0.24986 -0.22928 -0.22097 -0.20277 -0.19843 -0.18026 -0.16558 -0.08337 -0.05350 -0.03899 -0.01770 -0.00057 0.02409 0.04053 0.04747 0.07463 0.08576 0.09491 0.09575 0.10385 0.11114 0.11798 0.12410 0.14485 0.14789 0.15303 0.15962 0.16418 0.16750 0.17492 0.18903 0.19593 0.20085 0.20792 0.21346 0.23222 0.23899 0.24785 0.25231 0.25886 0.26312 0.26775 0.27671 0.27850 0.28484 0.28962 0.29619 0.30364 0.31109 0.32205 0.32601 0.33434 0.33855 0.34641 0.35400 0.35849 0.36539 0.37153 0.37742 0.38397 0.38965 0.39461 0.39767 0.40019 0.40672 0.41487 0.41842 0.42838 0.43370 0.43574 0.43859 0.46275 0.46450 0.46745 0.47667 0.49226 0.49836 0.50623 0.51850 0.53380 0.54780 0.55662 0.56113 0.57285 0.59109 0.60680 0.61663 0.63161 0.63633 0.64804 0.65947 0.66061 0.67615 0.68385 0.69992 0.71516 0.72219 0.73705 0.74629 0.76516 0.78672 0.80350 0.82950 0.84412 0.86154 0.88057 0.89623 0.90384 0.92212 0.93728 0.94981 0.96508 0.96834 0.98578 1.00967 1.01338 1.03780 1.05063 1.07163 1.10955 1.10998 1.13327 1.14201 1.15333 1.17651 1.20731 1.24384 1.25510 1.27961 1.31189 1.33793 1.39362 1.41177 1.42972 1.46687 1.47595 1.51009 5.12916 5.14194 5.23661 7.47693 22.31552 22.38351 22.46098 22.51635 22.57405 22.58622 22.59039 22.61200 22.65178 22.70162 22.71628 22.72165 22.78381 31.46058 31.47904 31.54288 31.54906 31.57973 191.73831 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 S N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.293002 -0.057798 -0.021531 -0.081376 -0.685555 -0.588139 0.119715 -0.826199 0.362839 0.166218 -0.381917 0.144459 -0.367237 -0.365269 -0.441874 -0.414555 0.505801 -0.764550 -0.075317 0.264274 0.294278 0.207339 0.273458 0.218021 0.218910 0.244840 0.240782 0.234853 0.310974 0.309751 0.330767 0.331033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N N N C C C C C C C C C C C C C 0.293002 -0.057798 -0.021531 -0.081376 -0.064830 0.073662 0.119715 -0.267647 0.362839 0.166218 -0.381917 0.144459 -0.159898 -0.091811 -0.223853 -0.195645 0.505801 -0.044074 -0.075317 0.00000 1.85016490e+00 2.15716751e-01 2.43317503e-01 4.51088371e+02 -6.31080746e+00 1.92235794e+02 5.33841665e+00 -4.49092894e+00 9.37746023e+01 -6.1165 0.0006 0.0008 0.0019 5.1339 8.3126 30.1423 33.2738 64.3855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9429 33.1009 64.3729 65.8760 86.0319 135.1480 138.8061 194.0418 213.1808 228.9246 240.9278 287.6212 290.1673 326.3712 363.7214 393.8848 400.5835 401.8935 408.4567 418.1326 438.6814 460.5790 487.1291 508.6189 526.8825 545.6838 549.4794 559.1300 580.6101 608.2862 636.7759 678.5388 703.3764 734.5278 773.4816 778.8033 786.5282 810.6435 825.3799 840.8216 847.9670 907.3229 939.5872 947.3834 990.4647 993.0346 993.6255 1013.6725 1027.7012 1039.4099 1064.7781 1129.0012 1158.2407 1177.8648 1192.4777 1236.3817 1269.4847 1287.9474 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