Gaussian 09 GINC-KIMIK2080 CBGUSER 000252990 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.61829999999986 0 1 AuxInfo=1/0/N:19,17,16,14,15,11,12,18,13,7,9,10,8,1,6,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32ClO1NN2NN2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s2s3;s5;s1s8s9;s7;s7;s4s9;s11;s12;s14s15;;s6s17;s17;s11;s12;s13;s14;s15;s5;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15327.inp" -scrdir="/scratch/" chk=000252990.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252990 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 35 16 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 34.9688527 15.9949146 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 3 0 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 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 11 11 12 12 13 14 14 15 15 16 17 17 17 17 18 19 19 19 10 8 4 7 8 13 6 9 25 18 11 12 10 10 13 14 20 15 21 22 16 23 16 24 26 18 19 27 28 29 30 31 32 1.7029 1.2092 1.3467 1.462 1.4673 1.3163 1.3774 1.3946 1.0275 1.3021 1.4044 1.4052 1.4533 1.3808 1.461 1.3966 1.0926 1.3966 1.0901 1.1013 1.3987 1.0899 1.3986 1.0895 1.0883 1.5062 1.525 1.113 1.1123 1.0981 1.0976 1.0962 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 6 6 9 5 3 3 11 2 2 3 5 5 10 1 1 8 7 7 14 7 7 15 4 4 9 11 11 16 12 12 16 14 14 15 18 18 18 19 19 27 6 6 17 17 17 17 30 30 31 3 3 3 4 5 5 5 6 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 7 8 8 13 9 25 25 18 11 12 12 3 10 10 10 13 13 8 9 9 14 20 20 15 21 21 9 22 22 16 23 23 16 24 24 15 26 26 19 27 28 27 28 28 17 29 29 30 31 32 31 32 32 114.6794 123.6621 121.6519 120.289 118.0463 122.2174 119.7312 119.03 119.2301 119.7592 121.0106 119.4159 127.0384 113.5449 121.2355 122.0465 116.7179 114.7393 122.5066 122.7541 118.9804 120.7618 120.2414 119.0389 120.6695 120.2897 123.0286 117.3261 119.6453 120.5473 119.4331 120.0196 120.4717 119.5385 119.9896 119.9496 120.0165 120.0337 111.0846 111.0865 108.5782 110.0077 110.5034 105.4266 117.5432 127.0386 115.418 111.5849 112.21 110.8956 107.5674 107.0949 107.2307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 8 4 4 7 7 3 3 9 25 6 6 25 25 5 5 3 3 12 12 3 3 11 11 2 2 3 3 5 5 13 13 5 5 10 10 7 7 20 20 7 7 21 21 11 11 23 23 12 12 24 24 19 19 27 27 28 28 18 18 18 27 27 27 28 28 28 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 7 7 7 7 8 8 8 8 13 13 6 6 9 9 9 9 18 18 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 11 12 11 12 2 10 2 10 9 22 18 18 10 13 10 13 17 29 14 20 14 20 15 21 15 21 1 9 1 9 1 8 1 8 4 22 4 22 16 23 16 23 16 24 16 24 15 26 15 26 14 26 14 26 6 29 6 29 6 29 30 31 32 30 31 32 30 31 32 -178.9471 0.1243 -142.4305 37.6736 38.4774 -141.4184 179.1331 -0.565 -1.8582 178.4438 0.3417 -179.5802 179.7044 -1.1258 179.6923 -0.4038 0.5011 -179.595 -179.2322 0.6124 -179.7431 -1.2081 0.1514 178.6864 -179.9131 -0.4056 0.1929 179.7005 0.8664 -179.0851 -179.4631 0.5854 -0.2354 179.7124 179.8558 -0.1964 179.7864 -0.2935 -0.3056 179.6145 -0.3817 179.5693 -178.9246 1.0265 -0.3117 179.843 -179.8212 0.3336 0.2668 -179.8687 -179.6839 0.1806 0.0861 -179.7783 179.9307 0.0663 -134.09 46.0473 -11.2916 168.8457 104.1996 -75.6631 59.368 -61.4381 178.6702 -64.0505 175.1433 55.2517 179.9476 59.1414 -60.7502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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= 8605 LenP2D= 27358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.70D-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 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00417 0.00920 0.01143 0.01294 0.01393 0.01614 0.01633 0.01706 0.01743 0.01758 0.01781 0.01829 0.01978 0.02046 0.02082 0.02092 0.02107 0.02108 0.02121 0.02121 0.02124 0.02269 0.03076 0.04211 0.04399 0.05365 0.05542 0.05628 0.09331 0.12756 0.15094 0.15572 0.15964 0.16000 0.16000 0.16000 0.16004 0.16008 0.16020 0.16048 0.16093 0.17837 0.21615 0.21943 0.22025 0.22061 0.22166 0.23321 0.23732 0.24402 0.24894 0.24990 0.25231 0.25838 0.28185 0.29413 0.30375 0.32105 0.32320 0.32378 0.33566 0.33672 0.33943 0.34046 0.34258 0.34315 0.34521 0.34833 0.34899 0.34929 0.35064 0.36151 0.37736 0.38626 0.41253 0.42000 0.43137 0.44922 0.45553 0.45865 0.46129 0.47638 0.48164 0.51674 0.53593 0.56923 0.60840 0.69854 0.92467 RFO step: Lambda=-3.85499920D-07. 1 2 3 0.00155830 0.00000122 0.00000000 0.00000078 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.42508 2.38922 2.60952 2.75052 2.76322 2.51200 2.62867 2.61755 1.94927 2.47770 2.67922 2.68060 2.74653 2.63578 2.73410 2.66906 2.05897 2.66267 2.06374 2.06101 2.66893 2.07010 2.67313 2.07032 2.07003 2.84750 2.93147 2.08643 2.09645 2.09844 2.08658 2.08997 2.08721 1.98501 2.16534 2.13157 2.08055 2.09456 2.12679 2.06184 2.05269 2.12346 2.06377 2.09566 2.13548 2.18063 1.96707 2.13996 2.11596 2.02726 2.03199 2.08503 2.16614 2.08225 2.10040 2.10034 2.09234 2.08104 2.10973 2.15971 2.03332 2.09013 2.11165 2.07541 2.09612 2.10305 2.08256 2.09757 2.08141 2.10115 2.10062 1.95707 1.89829 1.90297 1.93014 1.90100 1.87229 2.10551 2.13369 2.04391 1.93558 1.94434 1.92740 1.88537 1.88822 1.88091 -3.11103 -0.02259 -2.69575 0.41946 0.49784 -2.67014 -3.10867 0.02765 -0.02454 3.11178 0.00246 -3.13155 3.14111 0.00110 -3.14127 0.00026 -0.00120 3.14033 3.13769 0.00883 3.11842 -0.04441 0.00369 3.12404 -3.12006 0.00830 -0.00441 3.12394 -0.01228 3.12144 3.13475 -0.01472 -0.01028 3.13941 3.13137 -0.00213 -3.13209 0.00169 0.00945 -3.13996 -0.00003 3.14089 -3.12038 0.02055 0.00146 -3.13670 -3.12667 0.01835 -0.00289 3.13689 3.13938 -0.00402 0.00217 -3.13762 3.14030 0.00051 -2.12316 1.00633 0.01702 -3.13668 2.05339 -1.10030 1.08712 -1.01353 -3.10307 -1.03490 -3.13555 1.05810 -3.08829 1.09424 -0.99529 0.00002 0.00032 -0.00008 0.00005 0.00000 0.00014 -0.00014 0.00004 0.00001 -0.00005 -0.00002 0.00004 -0.00005 0.00003 -0.00007 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00006 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00010 0.00001 -0.00011 -0.00003 -0.00002 0.00000 0.00002 -0.00016 -0.00002 0.00004 -0.00002 -0.00005 0.00000 0.00005 -0.00004 -0.00002 0.00005 0.00006 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00005 0.00009 0.00019 0.00008 0.00002 0.00007 0.00002 -0.00001 0.00002 0.00004 0.00011 0.00003 -0.00014 0.00005 -0.00001 0.00008 0.00000 -0.00007 0.00008 0.00002 0.00003 0.00003 0.00004 0.00003 -0.00005 -0.00001 0.00000 0.00008 0.00006 0.00005 0.00004 0.00014 0.00007 -0.00018 -0.00004 0.00016 -0.00009 -0.00007 -0.00004 0.00005 -0.00002 -0.00003 0.00010 -0.00006 -0.00005 -0.00013 -0.00005 0.00018 0.00009 0.00003 -0.00013 0.00002 -0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00009 -0.00006 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00008 -0.00007 0.00011 0.00000 0.00002 0.00015 -0.00018 0.00003 0.00002 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-0.00017 -0.00041 0.00001 -0.00023 0.00038 -0.00013 0.00021 -0.00031 0.00002 -0.00001 -0.00015 -0.00018 0.00006 0.00005 0.00002 0.00001 -0.00018 -0.00006 -0.00016 -0.00003 0.00014 0.00002 0.00015 0.00002 -0.00067 -0.00126 -0.00061 -0.00120 -0.00046 -0.00105 -0.00146 -0.00149 -0.00145 -0.00150 -0.00153 -0.00149 -0.00171 -0.00174 -0.00170 3.42513 2.38958 2.60931 2.75065 2.76334 2.51225 2.62841 2.61767 1.94932 2.47765 2.67920 2.68068 2.74647 2.63589 2.73384 2.66907 2.05896 2.66266 2.06375 2.06100 2.66891 2.07010 2.67315 2.07031 2.07004 2.84738 2.93168 2.08641 2.09638 2.09862 2.08654 2.08996 2.08719 1.98534 2.16549 2.13115 2.08038 2.09454 2.12670 2.06194 2.05214 2.12351 2.06377 2.09559 2.13540 2.18058 1.96719 2.13977 2.11578 2.02763 2.03229 2.08513 2.16574 2.08226 2.10041 2.10033 2.09240 2.08092 2.10979 2.15963 2.03337 2.09016 2.11169 2.07540 2.09610 2.10301 2.08258 2.09760 2.08141 2.10112 2.10066 1.95702 1.89831 1.90284 1.93021 1.90092 1.87247 2.10563 2.13342 2.04406 1.93561 1.94421 1.92733 1.88545 1.88825 1.88098 -3.11191 -0.02241 -2.69379 0.42102 0.49874 -2.66964 -3.10907 0.02747 -0.02377 3.11277 0.00228 -3.13124 -3.14134 0.00155 -3.14156 -0.00021 -0.00121 3.14013 3.13680 0.00857 3.11820 -0.04446 0.00387 3.12440 -3.11989 0.00851 -0.00464 3.12376 -0.01207 3.12189 3.13473 -0.01450 -0.01045 3.13900 3.13138 -0.00236 -3.13171 0.00156 0.00965 -3.14027 -0.00001 3.14089 -3.12053 0.02037 0.00152 -3.13665 -3.12665 0.01836 -0.00308 3.13684 3.13922 -0.00405 0.00231 -3.13760 3.14045 0.00054 -2.12383 1.00507 0.01641 -3.13787 2.05294 -1.10135 1.08566 -1.01503 -3.10452 -1.03640 -3.13708 1.05661 -3.09000 1.09250 -0.99699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000040 0.006650 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.338443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 11 11 12 12 13 14 14 15 15 16 17 17 17 17 18 19 19 19 10 8 4 7 8 13 6 9 25 18 11 12 10 10 13 14 20 15 21 22 16 23 16 24 26 18 19 27 28 29 30 31 32 1.8125 1.2643 1.3809 1.4555 1.4622 1.3293 1.391 1.3851 1.0315 1.3111 1.4178 1.4185 1.4534 1.3948 1.4468 1.4124 1.0896 1.409 1.0921 1.0906 1.4123 1.0955 1.4146 1.0956 1.0954 1.5068 1.5513 1.1041 1.1094 1.1104 1.1042 1.106 1.1045 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 7 3 6 6 9 5 3 3 11 2 2 3 5 5 10 1 1 8 7 7 14 7 7 15 4 4 9 11 11 16 12 12 16 14 14 15 18 18 18 19 19 27 6 6 17 17 17 17 30 30 31 3 3 3 4 5 5 5 6 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 7 8 8 13 9 25 25 18 11 12 12 3 10 10 10 13 13 8 9 9 14 20 20 15 21 21 9 22 22 16 23 23 16 24 24 15 26 26 19 27 28 27 28 28 17 29 29 30 31 32 31 32 32 113.7325 124.0649 122.1301 119.2066 120.0096 121.8558 118.1345 117.6103 121.6655 118.2451 120.0722 122.3538 124.9407 112.7048 122.611 121.2355 116.1535 116.4245 119.4636 124.1104 119.3042 120.3438 120.3407 119.8821 119.2347 120.8787 123.742 116.5008 119.7557 120.9889 118.9121 120.0991 120.4957 119.3221 120.1819 119.2563 120.3873 120.3564 112.1318 108.7639 109.0323 110.5889 108.9191 107.2745 120.637 122.2515 117.1077 110.9008 111.4023 110.4317 108.0239 108.1868 107.7682 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 8 4 4 7 7 3 3 9 25 6 6 25 25 5 5 3 3 12 12 3 3 11 11 2 2 3 3 5 5 13 13 5 5 10 10 7 7 20 20 7 7 21 21 11 11 23 23 12 12 24 24 19 19 27 27 28 28 18 18 18 27 27 27 28 28 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 7 7 7 7 8 8 8 8 13 13 6 6 9 9 9 9 18 18 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 11 12 11 12 2 10 2 10 9 22 18 18 10 13 10 13 17 29 14 20 14 20 15 21 15 21 1 9 1 9 1 8 1 8 4 22 4 22 16 23 16 23 16 24 16 24 15 26 15 26 14 26 14 26 6 29 6 29 6 29 30 31 32 30 31 32 30 31 -178.2488 -1.2945 -154.4552 24.033 28.5241 -152.9877 -178.1135 1.5845 -1.4061 178.2918 0.1411 -179.4246 -180.0277 0.0628 -179.9816 0.015 -0.0688 179.9278 179.7762 0.506 178.6725 -2.5447 0.2114 178.9942 -178.766 0.4757 -0.2529 178.9888 -0.7036 178.8454 179.6077 -0.8433 -0.5892 179.8747 179.414 -0.1221 -179.4557 0.0967 0.5412 -179.9065 -0.0016 179.96 -178.7844 1.1772 0.0838 -179.7199 -179.1452 1.0511 -0.1657 179.7308 179.8731 -0.2304 0.1241 -179.7725 179.926 0.0295 -121.6481 57.6586 0.9749 -179.7184 117.6509 -63.0425 62.2875 -58.0712 -177.7926 -59.2952 -179.6539 60.6247 -176.946 62.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61829999999986 AuxInfo=1/0/N:19,17,16,14,15,11,12,18,13,7,9,10,8,1,6,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32ClO1NN2NN2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s2s3;s5;s1s8s9;s7;s7;s4s9;s11;s12;s14s15;;s6s17;s17;s11;s12;s13;s14;s15;s5;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952123 0.000000 3.991929 2.314670 0.000000 4.503579 3.550990 1.346725 0.000000 3.028927 4.801277 4.186486 3.707019 0.000000 4.405992 5.985949 4.957543 4.133833 1.377378 0.000000 5.218189 2.835036 1.461986 2.365428 5.644001 6.354373 0.000000 2.661407 1.209151 1.467279 2.481364 3.766219 4.864280 2.557667 0.000000 2.708045 3.619196 2.792564 2.442064 1.394643 2.376679 4.251627 2.487975 0.000000 1.702862 2.385590 2.443067 2.802310 2.418433 3.653794 3.816151 1.453286 1.380796 0.000000 5.552621 2.791149 2.472852 3.566729 6.510754 7.355345 1.404403 3.029619 5.134317 4.429527 0.000000 6.344611 4.094161 2.480217 2.833834 6.391425 6.898858 1.405218 3.743261 5.048571 4.857404 2.445497 0.000000 4.028987 4.029684 2.309626 1.316275 2.498410 2.817611 3.598022 2.825177 1.461046 2.419773 4.706370 4.114426 0.000000 6.893391 4.031118 3.748273 4.714137 7.871927 8.664952 2.413172 4.389433 6.486178 5.807372 1.396584 2.805081 5.942151 0.000000 7.541757 5.015987 3.753700 4.191793 7.774624 8.284217 2.414587 4.906102 6.419437 6.138030 2.806717 1.396567 5.489168 2.421869 0.000000 7.782137 4.994513 4.249989 4.968200 8.428303 9.077266 2.788012 5.170326 7.037785 6.540542 2.427395 2.426409 6.272160 1.398654 1.398589 0.000000 6.622626 8.389607 7.244039 6.250797 3.682879 2.403774 8.576424 7.262568 4.777523 6.048906 9.635601 8.956400 4.978476 10.902396 10.311804 11.210466 0.000000 5.148244 7.104480 6.237429 5.435535 2.309397 1.302110 7.647223 6.035758 3.565968 4.725992 8.621744 8.193742 4.119412 9.945791 9.580229 10.377817 1.506242 0.000000 7.467272 9.428306 8.396630 7.442279 4.701417 3.564169 9.736621 8.337822 5.876315 7.074492 10.841041 10.053814 6.174363 12.108002 11.414936 12.372365 1.525022 2.499435 0.000000 4.990835 2.289305 2.698386 3.890796 6.297254 7.264619 2.176216 2.760933 4.986633 4.104039 1.092639 3.437179 4.832731 2.163653 3.899224 3.417484 9.590117 8.478234 10.812491 0.000000 6.456905 4.606433 2.707302 2.599460 6.073886 6.415204 2.173831 4.027819 4.826170 4.889860 3.434100 1.090061 3.745353 3.895138 2.162011 3.414736 8.332778 7.683045 9.361057 4.339719 0.000000 4.924320 5.129681 3.292440 2.067900 2.754978 2.500657 4.432088 3.926228 2.222417 3.420087 5.601954 4.715024 1.101261 6.758457 6.049649 6.952211 4.287228 3.725672 5.517342 5.804452 4.166279 0.000000 7.388556 4.504726 4.623049 5.656905 8.627924 9.488901 3.401235 5.055529 7.264806 6.474322 2.152742 3.894967 6.835104 1.089898 3.409871 2.160881 11.754585 10.749419 12.983776 2.482533 4.985026 7.685136 0.000000 8.441578 6.013308 4.630838 4.869914 8.469498 8.862852 3.402846 5.840497 7.158567 6.996581 3.896212 2.153529 6.123554 3.409310 1.089498 2.160171 10.763929 10.141116 11.813580 4.988711 2.483512 6.549422 4.309842 0.000000 2.604128 4.952223 4.800414 4.538818 1.027548 2.112377 6.257053 4.086143 2.102923 2.636092 6.996709 7.109960 3.423360 8.380472 8.474931 9.039132 4.069374 2.571273 4.901287 6.657695 6.866998 3.776937 9.063391 9.218656 0.000000 8.819620 5.979826 5.338303 6.029561 9.515802 10.149952 3.876329 6.231327 8.125749 7.616361 3.411647 3.411050 7.339278 2.159539 2.159663 1.088317 12.257487 11.451416 13.418226 4.313362 4.311526 7.984785 2.488359 2.487880 10.125958 0.000000 6.920685 8.328220 6.913033 5.790763 3.895586 2.520684 8.152372 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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 0.74382 1.22404 0.97452 1.00943 1.09176 0.92331 1.80164 1.78523 1.80199 0.22677 0.22806 0.22746 0.91646 0.70828 0.91318 0.88158 0.55474 0.94013 1.13241 0.85924 0.96989 0.83864 1.19239 1.17713 1.05295 0.30669 0.31016 0.37103 1.15930 0.83085 0.83283 0.77758 0.95790 0.95010 1.12954 0.16410 0.12363 0.42213 1.15984 0.83015 0.90027 0.75512 0.96156 1.07318 0.85812 -0.03607 0.16290 0.26631 1.15910 0.83112 0.82479 0.74507 0.95121 0.95355 1.20296 0.14437 0.14906 0.45634 1.15989 0.83015 0.90593 0.73683 0.97813 1.02887 0.87412 -0.01279 0.18409 0.27187 1.17438 0.81406 0.76672 0.29620 0.79587 0.92674 0.85475 -0.14113 -0.09932 0.10381 1.17440 0.81398 0.78981 0.12271 0.91970 0.82782 0.79447 -0.00531 0.08801 0.15114 1.17436 0.81400 0.76891 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0.27568 0.51487 0.26404 0.51248 0.25921 0.51460 0.27254 0.51335 0.25501 5.0515 -1.5592 -0.3060 5.2955 -82.6395 -121.0751 -119.3728 8.5241 1.6384 -5.3213 25.0563 -13.3793 -11.6770 8.5241 1.6384 -5.3213 24.1121 -79.3760 -9.8811 1.8517 -33.7984 -18.9926 -15.6436 -14.9942 -0.9190 20.6889 -7762.0522 -1805.0526 -249.8993 29.5433 -23.9555 36.6198 -50.1296 -55.6402 -23.4285 -1705.1743 -1625.7447 -338.7529 -66.3789 -34.6243 -22.8727 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 0 263.61829999999986 AuxInfo=1/0/N:19,17,16,14,15,11,12,18,13,7,9,10,8,1,6,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32ClO1NN2NN2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s2s3;s5;s1s8s9;s7;s7;s4s9;s11;s12;s14s15;;s6s17;s17;s11;s12;s13;s14;s15;s5;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041266 0.000000 4.100002 2.390675 0.000000 4.616282 3.656934 1.380900 0.000000 3.060592 4.849461 4.191019 3.697681 0.000000 4.447793 6.072878 5.003808 4.160105 1.391031 0.000000 5.334362 2.917716 1.455514 2.375554 5.639596 6.387366 0.000000 2.782450 1.264321 1.462236 2.511385 3.789132 4.920312 2.553528 0.000000 2.778030 3.682516 2.806763 2.448850 1.385149 2.404360 4.257444 2.516244 0.000000 1.812477 2.411584 2.427159 2.803837 2.438548 3.699355 3.800760 1.453401 1.394794 0.000000 5.683701 2.821708 2.509032 3.660589 6.579869 7.473669 1.417783 3.037942 5.208595 4.453983 0.000000 6.502117 4.256728 2.466754 2.733192 6.340467 6.853445 1.418512 3.779962 5.014476 4.854183 2.457197 0.000000 4.101883 4.112346 2.337802 1.329291 2.467870 2.831314 3.612783 2.849170 1.446823 2.412000 4.805344 4.040934 0.000000 7.065463 4.121934 3.789144 4.781959 7.940272 8.770156 2.442382 4.432375 6.560284 5.853921 1.412408 2.819892 6.022850 0.000000 7.733564 5.203932 3.763126 4.122073 7.743584 8.250989 2.447266 4.967224 6.407945 6.161379 2.830960 1.409023 5.437287 2.438937 0.000000 7.986892 5.159021 4.288450 4.979325 8.459521 9.123532 2.833624 5.240413 7.082197 6.591948 2.458396 2.451380 6.298200 1.412335 1.414559 0.000000 6.622920 8.515469 7.381413 6.389102 3.716848 2.450149 8.712184 7.370456 4.854457 6.124851 9.854738 9.014535 5.099986 11.111529 10.377945 11.359109 0.000000 5.124697 7.160391 6.279855 5.471041 2.311837 1.311141 7.680818 6.073798 3.580452 4.750198 8.734820 8.161026 4.142041 10.050981 9.558988 10.430606 1.506832 0.000000 7.405151 9.439762 8.405218 7.442615 4.686773 3.557110 9.731474 8.335986 5.860989 7.064230 10.911221 9.974494 6.167566 12.162777 11.334836 12.366893 1.551266 2.537364 0.000000 5.097071 2.201863 2.748977 4.041423 6.418809 7.449853 2.181292 2.748598 5.106582 4.140650 1.089559 3.446223 4.992549 2.176409 3.920400 3.444199 9.870660 8.651785 10.944683 0.000000 6.590776 4.769835 2.661145 2.386731 5.954434 6.281928 2.172090 4.049029 4.727597 4.854325 3.440871 1.092083 3.572432 3.911833 2.181159 3.445385 8.304346 7.571743 9.208367 4.341760 0.000000 4.977414 5.202130 3.310179 2.061632 2.716794 2.504628 4.436688 3.939469 2.202065 3.407339 5.701825 4.601655 1.090640 6.831376 5.951140 6.949826 4.439256 3.759300 5.530343 5.978243 3.930873 0.000000 7.554114 4.557834 4.670685 5.752702 8.723908 9.629858 3.430373 5.094101 7.361463 6.529120 2.165865 3.915315 6.946143 1.095451 3.434970 2.178641 12.001176 10.888508 13.073389 2.492548 5.007212 7.797340 0.000000 8.641252 6.224605 4.632850 4.756534 8.402685 8.774174 3.436463 5.907808 7.118077 7.014662 3.926498 2.167382 6.024210 3.435278 1.095565 2.181627 10.767456 10.068035 11.672182 5.015923 2.506148 6.383683 4.346132 0.000000 2.575569 4.962431 4.787822 4.523541 1.031509 2.124517 6.239571 4.087420 2.080896 2.636628 7.038618 7.072249 3.388557 8.433123 8.459853 9.072461 4.064272 2.559096 4.886894 6.736044 6.777241 3.740806 9.136866 9.180394 0.000000 9.040894 6.156404 5.383819 6.042313 9.552009 10.196165 3.929029 6.312937 8.175967 7.678877 3.450064 3.444165 7.366805 2.181692 2.183368 1.095412 12.405397 11.505110 13.407979 4.348064 4.352782 7.980160 2.515810 2.518947 10.167610 0.000000 6.961931 8.493667 7.078255 5.948955 3.919298 2.531559 8.318785 7.285134 4.818771 6.179085 9.531334 8.473326 4.742743 10.716914 9.794009 10.847078 1.104092 2.135386 2.197738 9.658721 7.693343 3.906118 11.651736 10.101257 4.506303 11.862688 0.000000 7.108260 9.097645 8.021386 7.051903 4.319729 3.147350 9.356442 7.975472 5.485154 6.711337 10.437578 9.716934 5.773737 11.705003 11.070692 12.003949 1.109392 2.142792 2.180175 10.398377 9.051232 5.129999 12.558045 11.487708 4.565996 13.049530 1.782476 0.000000 4.855379 7.271704 6.748063 6.123072 2.565260 2.122754 8.189966 6.305489 3.948022 4.888721 9.139138 8.806601 4.809986 10.501547 10.214137 10.996333 2.242437 1.110447 2.875395 8.936618 8.302053 4.622148 11.275849 10.794905 2.344180 12.084936 3.121529 2.603028 0.000000 7.259874 9.139118 8.073343 7.119692 4.610057 3.563557 9.355105 8.044055 5.661371 6.839575 10.576818 9.521936 5.902521 11.793740 10.863451 11.935359 2.201761 2.826245 1.104171 10.668981 8.719127 5.287533 12.731062 11.158345 4.874112 12.961589 2.547250 3.104813 3.235135 0.000000 7.345984 9.655732 8.875866 8.035238 4.913136 3.994917 10.254769 8.630536 6.198820 7.278221 11.362599 10.615893 6.729584 12.662539 12.000354 12.964822 2.209460 2.802049 1.105965 11.301412 9.914209 6.225799 13.527434 12.404847 4.879593 14.025954 3.122055 2.554872 2.693051 1.788309 0.000000 8.475029 10.433574 9.268194 8.221929 5.681781 4.461689 10.552796 9.297692 6.809809 8.062468 11.770111 10.704846 6.979889 12.986558 12.035318 13.119716 2.196042 3.489897 1.104502 11.852716 9.884872 6.234293 13.921638 12.304248 5.938499 14.140182 2.548751 2.502871 3.885016 1.788968 1.785674 0.000000 0.6670395 0.1470708 0.1223481 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= 211 211 211 211 211 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= 8578 LenP2D= 27227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.87D-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= 210 210 210 210 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1255.92338635988 -1255.34491735020 0.578469009681 -1255.97468880365 -0.629771453444 -1256.23776046361 -0.263071659964 -1256.24620543312 -0.008444969513 -1256.27670318086 -0.030497747741 -1256.27882967677 -0.002126495905 -1256.27919274713 -0.000363070361 -1256.27925033781 -0.000057590682 -1256.27925645563 -0.000006117819 -1256.27946705797 -0.000210602337 -1256.27945182186 0.000015236113 -1256.27946818042 -0.000016358568 -1256.27946880992 -0.000000629496 -1256.27946893367 -0.000000123748 -1256.27946894179 -0.000000008122 -1256.27946894288 -0.000000001093 -1256.27946894298 -0.000000000098 -1256.27946894300 -0.000000000015 -1256.27946894 19 1.251998528916e+03 -5.807605851016e+03 1.869568897792e+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= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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. 1.98739909e+00 -6.13416945e-01 -1.20407834e-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 17 8 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 0.020244359 0.049771578 0.007536622 -0.049358773 0.062970891 0.011548893 -0.006635405 0.005527377 -0.000041842 -0.001530871 -0.022183118 -0.001218309 -0.010850281 -0.004161089 -0.000105250 -0.001763910 0.001299263 0.000093463 0.014872471 0.010002658 0.000854894 0.034887850 -0.058595960 -0.010247744 0.007371850 -0.009158985 -0.001376764 -0.024541683 -0.035099023 -0.004845314 0.003289195 0.009062681 -0.004014787 0.008836653 -0.003086995 0.002151859 0.023609562 0.003807594 0.000580937 -0.006984705 0.005337327 -0.004499581 -0.002282719 -0.008689268 0.003676260 -0.010713876 -0.002280849 -0.000190989 -0.002767458 -0.005345131 -0.007298240 0.003858163 -0.017436820 -0.003307441 0.007868894 -0.003931078 0.004214061 0.000021181 -0.002026535 0.000433934 0.003310191 0.000077612 -0.000025762 -0.004423458 0.005981569 0.001073034 -0.002413072 0.002143031 -0.001792764 -0.000986528 -0.003490370 0.001839245 -0.000788630 0.002526593 0.000048972 -0.004837909 -0.001286543 0.000183212 -0.000970989 0.007312269 0.000191408 0.002182274 0.000284697 0.001475764 -0.002376071 0.008711461 0.000961557 -0.002703448 0.000113773 0.004168097 0.003540301 0.005601415 -0.000910493 0.003036841 -0.003760026 -0.001156932 0.062970891 0.014155610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1256.29473038800 -1256.29479848976 -0.000068101761 -1256.29479531225 0.000003177505 -1256.29479930723 -0.000003994979 -1256.29507152215 -0.000272214914 -1256.29507161275 -0.000000090605 -1256.29507155207 0.000000060678 -1256.29507189873 -0.000000346657 -1256.29507193560 -0.000000036874 -1256.29507193621 -0.000000000602 -1256.29507193637 -0.000000000163 -1256.29507193640 -0.000000000032 -1256.29507194 12 1.251214583829e+03 -5.776982147878e+03 1.854689727590e+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= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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. (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 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 -100.723864 -18.739448 -14.096093 -14.085339 -14.063551 -14.060285 -10.017806 -9.994169 -9.978779 -9.960307 -9.957358 -9.953270 -9.922508 -9.907069 -9.905757 -9.905705 -9.905180 -9.905179 -9.903386 -9.202513 -7.028370 -7.014405 -7.014235 -0.981540 -0.964102 -0.936047 -0.840917 -0.803527 -0.793337 -0.763255 -0.728726 -0.706665 -0.678069 -0.675871 -0.625288 -0.617092 -0.594584 -0.565832 -0.550193 -0.540218 -0.508622 -0.504321 -0.493162 -0.480288 -0.444871 -0.432163 -0.419853 -0.416841 -0.403624 -0.396558 -0.394549 -0.386939 -0.383966 -0.375029 -0.361251 -0.358734 -0.344512 -0.333886 -0.328098 -0.321542 -0.319907 -0.312851 -0.303692 -0.289554 -0.281964 -0.266669 -0.253985 -0.248022 -0.225264 -0.209923 -0.204911 -0.200620 -0.099980 -0.069722 -0.041838 -0.035063 -0.031812 -0.021698 0.043885 0.065242 0.067919 0.081894 0.089307 0.100983 0.102541 0.112890 0.116100 0.132011 0.135196 0.141383 0.145991 0.150962 0.155827 0.157595 0.163658 0.173719 0.174962 0.177949 0.189756 0.200016 0.209738 0.220029 0.234878 0.243853 0.246933 0.256191 0.257538 0.268696 0.270693 0.275894 0.280404 0.281524 0.287132 0.294075 0.305706 0.311110 0.318245 0.327851 0.329351 0.340006 0.342833 0.352030 0.359895 0.367355 0.374951 0.378240 0.383844 0.393345 0.396736 0.399732 0.403672 0.408026 0.411396 0.421300 0.425995 0.434386 0.440564 0.448896 0.465904 0.472175 0.474667 0.496241 0.502120 0.521613 0.524806 0.543639 0.570071 0.576520 0.592427 0.599110 0.605643 0.609692 0.626123 0.628704 0.652781 0.658631 0.673002 0.686237 0.691526 0.697245 0.715405 0.742063 0.743960 0.771242 0.817019 0.826116 0.841057 0.870189 0.876453 0.901312 0.909063 0.922317 0.932149 0.944217 0.950359 0.961088 0.976137 0.981701 1.007851 1.017663 1.026814 1.046060 1.052569 1.069512 1.078368 1.110941 1.118826 1.129826 1.143674 1.189280 1.200467 1.260347 1.275883 1.291704 1.324686 1.382574 1.428088 1.473154 1.483398 1.490300 1.724054 5.861837 5.895609 5.913374 8.826143 22.261407 22.326420 22.419996 22.546331 22.557855 22.561373 22.565704 22.575687 22.626034 22.633692 22.678029 22.690626 22.771989 31.428128 31.460239 31.490313 31.506055 41.570955 217.730598 137.016921 29.117088 22.046008 22.045128 22.047287 22.046278 15.956634 15.954645 15.953893 15.955645 15.953051 15.956611 15.957751 15.955756 15.954707 15.955688 15.957955 15.955880 15.954493 21.398648 20.479513 20.498268 20.497968 2.055055 2.033268 2.502682 1.960015 1.969565 2.459765 1.687006 1.913758 1.715516 1.716558 1.640056 1.669282 1.778564 1.719974 1.492154 1.657888 1.594832 1.319475 1.697928 1.394512 1.566167 1.296575 1.228014 1.295105 1.442334 1.395997 1.107455 1.595986 1.466073 1.521404 1.481088 2.116414 1.299326 1.540108 1.205422 1.217224 1.084791 1.458812 1.535932 1.388088 2.344069 1.950307 1.983315 1.954498 1.497702 1.197179 2.165447 1.817736 1.861056 1.878213 1.768432 1.880311 1.566704 2.555751 1.836384 1.504022 2.179789 2.188002 2.224150 1.195589 1.319916 1.545127 1.922811 1.681175 1.387533 1.230590 1.265663 1.019560 1.254298 1.515085 1.356779 1.404235 1.482014 1.250007 1.799793 1.850012 1.717391 1.667697 1.281562 1.334192 1.392989 1.434149 1.421968 1.490721 1.746134 1.438216 1.321788 1.394879 1.351293 1.407787 1.359474 1.626240 1.429954 1.574424 2.005552 1.467159 1.749548 1.535989 1.836996 1.806305 1.402745 1.533980 1.513245 1.619225 1.994283 2.131452 2.339307 2.122498 2.126573 1.882532 1.981039 2.366808 2.154773 2.148319 2.473129 1.744729 1.902671 1.983372 3.250428 2.615335 1.841601 3.408065 2.104253 2.420681 2.013103 2.464231 2.221300 2.349667 2.036789 3.516933 2.161373 1.951451 2.469880 2.424790 2.487763 2.739019 2.745439 2.750950 2.634063 2.329275 2.540148 2.572422 2.843702 2.629104 2.776980 2.747660 2.765978 2.932948 2.948414 2.875088 2.782989 2.680991 2.823962 2.929575 2.909729 2.810022 2.816698 2.810023 2.594885 3.031937 2.626018 2.766800 2.597981 3.082930 2.647919 2.700994 3.185404 2.831727 3.165275 2.698198 2.710894 2.699151 3.819018 3.933294 3.764546 3.869457 3.309485 5.175736 16.515513 16.579981 16.510582 34.874957 57.411160 57.411312 57.411989 57.408888 57.404454 57.405638 57.402419 57.397353 57.376793 57.392262 57.396491 57.391048 57.381567 80.091210 80.091755 80.048327 80.045639 105.843276 561.966069 1.251214583829D+03 PT2433S 2018-02-15T12:41:28.000+01:00 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 29 30 31 32 Cl O 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 0.047585 -0.210539 -0.347959 0.068617 -0.417576 0.042907 0.507923 0.323264 0.541037 -0.534681 -0.339509 -0.380945 -0.448116 -0.230321 -0.210859 -0.245644 -0.397623 -0.245379 -0.683586 0.279121 0.264182 0.286241 0.232395 0.231325 0.291697 0.232938 0.233257 0.216333 0.221094 0.228317 0.212859 0.231645 0.00000 -14.06028 -10.01781 -9.99417 -9.97878 -9.96031 -9.95736 -9.95327 -9.92251 -9.90707 -9.90576 -9.90570 -9.90518 -9.90518 -9.90339 -9.20251 -7.02837 -7.01440 -7.01423 -0.98154 -0.96410 -0.93605 -0.84092 -0.80353 -0.79334 -0.76325 -0.72873 -0.70667 -0.67807 -0.67587 -0.62529 -0.61709 -0.59458 -0.56583 -0.55019 -0.54022 -0.50862 -0.50432 -0.49316 -0.48029 -0.44487 -0.43216 -0.41985 -0.41684 -0.40362 -0.39656 -0.39455 -0.38694 -0.38397 -0.37503 -0.36125 -0.35873 -0.34451 -0.33389 -0.32810 -0.32154 -0.31991 -0.31285 -0.30369 -0.28955 -0.28196 -0.26667 -0.25399 -0.24802 -0.22526 -0.20992 -0.20491 -0.20062 -0.09998 -0.06972 -0.04184 -0.03506 -0.03181 -0.02170 0.04389 0.06524 0.06792 0.08189 0.08931 0.10098 0.10254 0.11289 0.11610 0.13201 0.13520 0.14138 0.14599 0.15096 0.15583 0.15760 0.16366 0.17372 0.17496 0.17795 0.18976 0.20002 0.20974 0.22003 0.23488 0.24385 0.24693 0.25619 0.25754 0.26870 0.27069 0.27589 0.28040 0.28152 0.28713 0.29408 0.30571 0.31111 0.31824 0.32785 0.32935 0.34001 0.34283 0.35203 0.35989 0.36735 0.37495 0.37824 0.38384 0.39334 0.39674 0.39973 0.40367 0.40803 0.41140 0.42130 0.42600 0.43439 0.44056 0.44890 0.46590 0.47217 0.47467 0.49624 0.50212 0.52161 0.52481 0.54364 0.57007 0.57652 0.59243 0.59911 0.60564 0.60969 0.62612 0.62870 0.65278 0.65863 0.67300 0.68624 0.69153 0.69724 0.71540 0.74206 0.74396 0.77124 0.81702 0.82612 0.84106 0.87019 0.87645 0.90131 0.90906 0.92232 0.93215 0.94422 0.95036 0.96109 0.97614 0.98170 1.00785 1.01766 1.02681 1.04606 1.05257 1.06951 1.07837 1.11094 1.11883 1.12983 1.14367 1.18928 1.20047 1.26035 1.27588 1.29170 1.32469 1.38257 1.42809 1.47315 1.48340 1.49030 1.72405 5.86184 5.89561 5.91337 8.82614 22.26141 22.32642 22.42000 22.54633 22.55786 22.56137 22.56570 22.57569 22.62603 22.63369 22.67803 22.69063 22.77199 31.42813 31.46024 31.49031 31.50605 41.57095 217.73060 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 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 0.74384 1.22400 0.97488 1.00979 1.09288 0.92864 1.80022 1.78448 1.80246 0.22724 0.22867 0.22775 0.89398 0.69135 0.91524 0.88543 0.61039 0.96594 1.13252 0.85916 0.97407 0.86369 1.19890 1.12668 1.05162 0.34643 0.31011 0.38970 1.15934 0.83084 0.83375 0.77956 0.95948 0.93634 1.12720 0.17047 0.10100 0.42155 1.15994 0.83005 0.90665 0.78055 0.95824 1.04209 0.85697 -0.02160 0.16108 0.27553 1.15912 0.83112 0.82536 0.74532 0.95218 0.94762 1.20322 0.13688 0.15083 0.45790 1.15992 0.83016 0.90588 0.74781 0.97063 1.02499 0.87081 -0.00589 0.19201 0.27716 1.17439 0.81409 0.76592 0.31132 0.79565 0.93455 0.83963 -0.12872 -0.11823 0.15671 1.17447 0.81404 0.78709 0.16509 0.90393 0.81830 0.78889 -0.01541 0.07470 0.16459 1.17435 0.81403 0.77009 0.23859 0.84741 0.94179 0.80401 -0.08872 -0.21065 0.17666 1.17433 0.81394 0.72361 0.78436 0.90551 0.76826 0.90641 0.13822 -0.02971 0.28829 1.17438 0.81407 0.75571 0.54412 0.90682 0.94094 0.76990 0.01695 0.18224 0.22580 1.17437 0.81407 0.75394 0.54601 0.94377 0.89704 0.77896 0.09137 0.13822 0.22670 1.17428 0.81414 0.76113 0.54066 0.87960 0.93921 0.81084 0.09848 0.18829 0.22456 1.17441 0.81413 0.75550 0.53259 0.92472 0.90396 0.77682 0.06953 0.04990 0.22487 1.17441 0.81414 0.75504 0.52735 0.91058 0.91711 0.77855 -0.03787 0.14398 0.22940 1.17442 0.81416 0.75624 0.53236 0.93593 0.89354 0.77297 0.13326 0.02104 0.20999 1.17427 0.81428 0.72819 0.62741 0.89294 0.89147 0.89137 0.11043 0.14558 0.12712 1.17443 0.81426 0.77415 0.45657 0.87116 0.93419 0.76515 0.01857 0.18025 0.22588 1.17426 0.81442 0.72644 0.68208 0.89490 0.92301 0.88176 0.18343 0.21999 0.16521 0.50805 0.19630 0.51135 0.21745 0.50678 0.19790 0.51553 0.25613 0.51578 0.25707 0.48462 0.22267 0.51570 0.25489 0.50999 0.25614 0.50862 0.27691 0.51212 0.27958 0.50984 0.26049 0.51035 0.27781 0.51025 0.26099 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 Cl O 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 -0.007180 -0.252878 -0.319527 0.050487 -0.409540 0.026523 0.454685 0.324318 0.532440 -0.473214 -0.330932 -0.364443 -0.431185 -0.226433 -0.212706 -0.243920 -0.403048 -0.214615 -0.665503 0.295646 0.271203 0.295319 0.228339 0.227147 0.292708 0.229411 0.233867 0.214469 0.208298 0.229671 0.211832 0.228762 0.00000 2.19632005e+00 -9.20952145e-01 -1.40477681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5825 -2.3408 -0.3571 6.0639 -80.1491 -122.8610 -120.9408 7.4328 0.4904 -4.4424 27.8345 -14.8774 -12.9571 7.4328 0.4904 -4.4424 40.1722 -93.6300 4.5685 -1.9117 -36.7765 -13.1913 -11.8567 -15.9441 3.4119 14.8893 -7687.4258 -1915.1721 -224.2123 -22.8343 -33.7503 53.1073 -3.1769 -28.9674 23.8659 -1727.1222 -1663.7785 -356.7330 -46.6989 -24.5282 -23.2231 0 -1256.2950719 8.981E-9 7.157E-5 20.6942738,-11.0609576,-9.6333162,5.5261222,0.3645668,-3.3027878 C01 [X(C13H13Cl1N4O1)] 2.19632 -0.9209521 -0.1404777 @ 0.000027096 0.000015090 0.000004538 -0.000220503 0.000233482 0.000013406 0.000102194 -0.000121391 0.000027161 -0.000165503 0.000050735 -0.000014116 0.000155103 -0.000055670 -0.000003013 -0.000084588 0.000029769 -0.000025580 -0.000031945 0.000091072 -0.000010099 0.000271534 -0.000286906 -0.000009552 -0.000124280 -0.000136990 0.000004010 -0.000054333 0.000104934 0.000004055 0.000008379 -0.000006626 0.000007510 -0.000062608 -0.000044786 0.000007747 0.000200734 0.000076162 0.000012450 0.000001751 -0.000024509 0.000005207 0.000015401 -0.000002423 0.000001858 -0.000003518 0.000020579 -0.000002539 -0.000082643 0.000006343 -0.000059123 -0.000009379 -0.000034784 -0.000007865 0.000057351 -0.000006412 0.000084800 -0.000000189 -0.000001000 -0.000000959 0.000002069 0.000011634 -0.000003449 -0.000002658 -0.000003681 -0.000012990 0.000002585 0.000000016 0.000003344 0.000002355 0.000008520 -0.000004566 0.000018183 0.000007869 -0.000004617 -0.000000361 0.000009801 -0.000000239 0.000005000 -0.000004033 0.000003006 -0.000007618 0.000022879 0.000020683 -0.000002612 0.000046800 0.000004463 0.000007294 0.000005084 -0.000023594 -0.000004977 -0.000009835 -0.000018860 -0.000019314 -0.000001724 -0.000003076 263.61829999999986 AuxInfo=1/0/N:19,17,16,14,15,11,12,18,13,7,9,10,8,1,6,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32ClO1NN2NN2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s2s3;s5;s1s8s9;s7;s7;s4s9;s11;s12;s14s15;;s6s17;s17;s11;s12;s13;s14;s15;s5;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000252990 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61829999999986 0 1 AuxInfo=1/0/N:19,17,16,14,15,11,12,18,13,7,9,10,8,1,6,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32ClO1NN2NN2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s2s3;s5;s1s8s9;s7;s7;s4s9;s11;s12;s14s15;;s6s17;s17;s11;s12;s13;s14;s15;s5;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15923.inp" -scrdir="/scratch/" chk=000252990-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 000252990 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 35 16 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 34.9688527 15.9949146 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 3 0 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| 0.000282 0.000073 0.027126 0.008043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.892026e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.7827883239 224 520 224 72 72 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 0 263.61829999999986 AuxInfo=1/0/N:19,17,16,14,15,11,12,18,13,7,9,10,8,1,6,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32ClO1NN2NN2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s2s3;s5;s1s8s9;s7;s7;s4s9;s11;s12;s14s15;;s6s17;s17;s11;s12;s13;s14;s15;s5;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041267 0.000000 4.100003 2.390674 0.000000 4.616282 3.656934 1.380900 0.000000 3.060591 4.849460 4.191019 3.697681 0.000000 4.447793 6.072878 5.003809 4.160105 1.391031 0.000000 5.334362 2.917716 1.455514 2.375554 5.639596 6.387367 0.000000 2.782449 1.264321 1.462236 2.511385 3.789131 4.920312 2.553528 0.000000 2.778030 3.682515 2.806763 2.448850 1.385149 2.404361 4.257444 2.516243 0.000000 1.812476 2.411583 2.427159 2.803837 2.438548 3.699356 3.800760 1.453400 1.394794 0.000000 5.683701 2.821708 2.509032 3.660589 6.579868 7.473669 1.417783 3.037942 5.208594 4.453982 0.000000 6.502117 4.256727 2.466753 2.733192 6.340467 6.853445 1.418511 3.779962 5.014476 4.854183 2.457197 0.000000 4.101883 4.112346 2.337802 1.329291 2.467870 2.831314 3.612783 2.849170 1.446823 2.412000 4.805343 4.040934 0.000000 7.065463 4.121934 3.789144 4.781959 7.940271 8.770157 2.442382 4.432376 6.560284 5.853921 1.412409 2.819892 6.022850 0.000000 7.733563 5.203931 3.763125 4.122073 7.743583 8.250989 2.447265 4.967224 6.407944 6.161378 2.830960 1.409023 5.437286 2.438936 0.000000 7.986892 5.159021 4.288449 4.979325 8.459521 9.123532 2.833624 5.240413 7.082197 6.591948 2.458396 2.451380 6.298200 1.412335 1.414559 0.000000 6.622920 8.515469 7.381414 6.389102 3.716848 2.450148 8.712185 7.370456 4.854458 6.124852 9.854738 9.014535 5.099987 11.111530 10.377945 11.359108 0.000000 5.124697 7.160391 6.279856 5.471041 2.311838 1.311141 7.680818 6.073798 3.580453 4.750199 8.734820 8.161026 4.142042 10.050981 9.558988 10.430606 1.506832 0.000000 7.405152 9.439762 8.405218 7.442615 4.686774 3.557110 9.731474 8.335986 5.860990 7.064231 10.911221 9.974494 6.167566 12.162778 11.334836 12.366894 1.551266 2.537365 0.000000 5.097071 2.201862 2.748977 4.041423 6.418809 7.449853 2.181291 2.748598 5.106582 4.140650 1.089558 3.446222 4.992549 2.176409 3.920400 3.444199 9.870660 8.651785 10.944684 0.000000 6.590776 4.769835 2.661145 2.386731 5.954434 6.281929 2.172090 4.049030 4.727596 4.854325 3.440871 1.092083 3.572431 3.911833 2.181159 3.445385 8.304346 7.571743 9.208367 4.341759 0.000000 4.977413 5.202130 3.310179 2.061631 2.716793 2.504629 4.436688 3.939468 2.202064 3.407339 5.701824 4.601655 1.090640 6.831376 5.951139 6.949826 4.439256 3.759300 5.530344 5.978242 3.930872 0.000000 7.554114 4.557834 4.670685 5.752703 8.723907 9.629859 3.430372 5.094101 7.361463 6.529120 2.165865 3.915316 6.946143 1.095451 3.434970 2.178642 12.001176 10.888508 13.073390 2.492548 5.007213 7.797340 0.000000 8.641252 6.224605 4.632849 4.756534 8.402685 8.774175 3.436463 5.907809 7.118077 7.014662 3.926498 2.167382 6.024210 3.435278 1.095566 2.181626 10.767456 10.068035 11.672183 5.015922 2.506148 6.383683 4.346132 0.000000 2.575569 4.962431 4.787823 4.523541 1.031509 2.124516 6.239572 4.087420 2.080896 2.636629 7.038618 7.072249 3.388558 8.433124 8.459853 9.072461 4.064272 2.559096 4.886894 6.736044 6.777241 3.740806 9.136867 9.180394 0.000000 9.040893 6.156404 5.383819 6.042313 9.552008 10.196165 3.929028 6.312937 8.175966 7.678876 3.450064 3.444165 7.366804 2.181692 2.183367 1.095412 12.405397 11.505110 13.407979 4.348063 4.352782 7.980160 2.515810 2.518947 10.167610 0.000000 6.961930 8.493666 7.078255 5.948954 3.919298 2.531558 8.318785 7.285133 4.818771 6.179085 9.531333 8.473326 4.742743 10.716914 9.794009 10.847077 1.104091 2.135385 2.197738 9.658721 7.693343 3.906118 11.651736 10.101258 4.506302 11.862688 0.000000 7.108260 9.097645 8.021386 7.051903 4.319729 3.147349 9.356442 7.975472 5.485154 6.711337 10.437578 9.716934 5.773737 11.705003 11.070691 12.003948 1.109392 2.142792 2.180175 10.398376 9.051231 5.129999 12.558045 11.487708 4.565995 13.049529 1.782475 0.000000 4.855379 7.271704 6.748064 6.123072 2.565261 2.122754 8.189966 6.305489 3.948023 4.888722 9.139138 8.806601 4.809987 10.501548 10.214137 10.996333 2.242437 1.110447 2.875396 8.936618 8.302054 4.622148 11.275849 10.794906 2.344180 12.084936 3.121529 2.603028 0.000000 7.259873 9.139118 8.073342 7.119691 4.610057 3.563557 9.355105 8.044055 5.661371 6.839576 10.576817 9.521936 5.902521 11.793740 10.863450 11.935358 2.201761 2.826245 1.104171 10.668981 8.719126 5.287533 12.731062 11.158345 4.874112 12.961588 2.547250 3.104813 3.235134 0.000000 7.345984 9.655732 8.875866 8.035238 4.913136 3.994917 10.254770 8.630535 6.198820 7.278222 11.362599 10.615893 6.729584 12.662539 12.000354 12.964822 2.209460 2.802049 1.105966 11.301411 9.914208 6.225800 13.527434 12.404848 4.879592 14.025953 3.122055 2.554873 2.693050 1.788309 0.000000 8.475029 10.433574 9.268194 8.221929 5.681781 4.461689 10.552796 9.297691 6.809809 8.062468 11.770111 10.704845 6.979889 12.986558 12.035317 13.119716 2.196041 3.489897 1.104502 11.852716 9.884872 6.234293 13.921638 12.304248 5.938499 14.140182 2.548751 2.502871 3.885016 1.788969 1.785675 0.000000 C13H13ClN4O 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 0 263.61829999999986 AuxInfo=1/0/N:19,17,16,14,15,11,12,18,13,7,9,10,8,1,6,4,5,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1/rA:32ClO1NN2NN2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s2s3;s5;s1s8s9;s7;s7;s4s9;s11;s12;s14s15;;s6s17;s17;s11;s12;s13;s14;s15;s5;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6670396 0.1470708 0.1223481 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= 8578 LenP2D= 27227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.87D-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= 210 210 210 210 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1255.94046039801 -1255.25489762757 0.685562770440 -1255.90663189944 -0.651734271874 -1256.20855288433 -0.301920984889 -1256.25798864651 -0.049435762183 -1256.28993529023 -0.031946643715 -1256.29353121373 -0.003595923503 -1256.29447583227 -0.000944618536 -1256.29468362970 -0.000207797438 -1256.29475885246 -0.000075222752 -1256.29479305479 -0.000034202337 -1256.29480007822 -0.000007023426 -1256.29507585543 -0.000275777214 -1256.29507536028 0.000000495152 -1256.29507609410 -0.000000733823 -1256.29507623741 -0.000000143310 -1256.29507634076 -0.000000103351 -1256.29507634251 -0.000000001747 -1256.29507634277 -0.000000000259 -1256.29507634281 -0.000000000043 -1256.29507634285 -0.000000000032 -1256.29507634 21 1.251214569742e+03 -5.776982176063e+03 1.854689741654e+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=323237492. 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= 1.11D-14 1.01D-09 XBig12= 1.01D+03 1.94D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.27D+02 3.50D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 1.24D+00 1.52D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 1.15D-03 3.38D-03. 76 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 2.16D-07 4.20D-05. 18 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 1.76D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 1.98D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.788 -3.181 195.015 -3.175 -4.323 86.480 648.862 -35.323 428.613 -11.907 -8.003 136.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1860.300S 2018-02-15T12:49:23.000+01:00 -100.72386 -18.73945 -14.09609 -14.08534 -14.06355 -14.06029 -10.01781 -9.99417 -9.97878 -9.96031 -9.95736 -9.95327 -9.92251 -9.90707 -9.90576 -9.90570 -9.90518 -9.90518 -9.90339 -9.20251 -7.02837 -7.01440 -7.01423 -0.98154 -0.96410 -0.93605 -0.84092 -0.80353 -0.79334 -0.76325 -0.72873 -0.70667 -0.67807 -0.67587 -0.62529 -0.61709 -0.59458 -0.56583 -0.55019 -0.54022 -0.50862 -0.50432 -0.49316 -0.48029 -0.44487 -0.43216 -0.41985 -0.41684 -0.40362 -0.39656 -0.39455 -0.38694 -0.38397 -0.37503 -0.36125 -0.35874 -0.34451 -0.33389 -0.32810 -0.32154 -0.31991 -0.31285 -0.30369 -0.28955 -0.28196 -0.26667 -0.25399 -0.24802 -0.22527 -0.20992 -0.20491 -0.20062 -0.09998 -0.06972 -0.04184 -0.03506 -0.03181 -0.02170 0.04388 0.06524 0.06792 0.08189 0.08931 0.10098 0.10254 0.11289 0.11610 0.13201 0.13520 0.14138 0.14599 0.15096 0.15583 0.15759 0.16366 0.17372 0.17496 0.17795 0.18976 0.20002 0.20974 0.22003 0.23488 0.24386 0.24694 0.25620 0.25754 0.26869 0.27069 0.27589 0.28040 0.28152 0.28713 0.29407 0.30570 0.31111 0.31824 0.32785 0.32935 0.34000 0.34283 0.35203 0.35989 0.36736 0.37495 0.37824 0.38385 0.39335 0.39673 0.39974 0.40367 0.40803 0.41139 0.42131 0.42600 0.43439 0.44056 0.44889 0.46591 0.47218 0.47466 0.49624 0.50212 0.52160 0.52480 0.54364 0.57007 0.57652 0.59243 0.59911 0.60564 0.60969 0.62612 0.62870 0.65279 0.65863 0.67300 0.68623 0.69153 0.69724 0.71540 0.74206 0.74396 0.77124 0.81702 0.82611 0.84106 0.87019 0.87645 0.90131 0.90906 0.92232 0.93215 0.94422 0.95036 0.96110 0.97614 0.98170 1.00785 1.01766 1.02682 1.04606 1.05256 1.06951 1.07837 1.11094 1.11883 1.12983 1.14368 1.18929 1.20047 1.26035 1.27588 1.29170 1.32469 1.38258 1.42809 1.47315 1.48340 1.49030 1.72405 5.86183 5.89561 5.91338 8.82614 22.26141 22.32642 22.41999 22.54633 22.55786 22.56137 22.56570 22.57569 22.62603 22.63369 22.67803 22.69063 22.77199 31.42813 31.46024 31.49031 31.50605 41.57095 217.73060 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 Cl O 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 -0.007176 -0.252883 -0.319537 0.050487 -0.409549 0.026538 0.454700 0.324329 0.532439 -0.473222 -0.330938 -0.364447 -0.431177 -0.226433 -0.212714 -0.243911 -0.403024 -0.214669 -0.665517 0.295646 0.271205 0.295317 0.228336 0.227151 0.292711 0.229407 0.233866 0.214468 0.208320 0.229674 0.211840 0.228762 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 Cl O N N N N C C C C C C C C C C C C C -0.007176 -0.252883 -0.319537 0.050487 -0.116838 0.026538 0.454700 0.324329 0.532439 -0.473222 -0.035292 -0.093241 -0.135860 0.001902 0.014437 -0.014504 0.045310 -0.006349 0.004758 0.00000 2.19584657e+00 -9.16050430e-01 -1.75768364e-01 3.73787545e+02 -3.18111923e+00 1.95014596e+02 -3.17506356e+00 -4.32343079e+00 8.64804940e+01 -2.5516 0.0005 0.0015 0.0019 2.9282 4.1811 29.4055 35.9820 47.4456 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 29.2952 35.9703 47.3857 52.0376 76.3489 91.2995 120.9843 141.2421 184.0387 191.4193 218.7153 229.4944 250.0990 268.4549 291.0443 317.0743 348.2445 375.6765 395.6357 405.3286 453.7431 491.1317 514.3758 541.6153 565.3096 613.4716 621.7319 625.1197 651.0788 668.1724 689.1691 715.6466 750.3129 766.0295 778.6988 788.6574 839.1795 874.3558 904.0283 918.9028 919.8752 972.1754 974.3135 987.8583 992.7079 1008.7774 1032.5289 1036.2637 1052.5208 1067.1584 1091.7241 1104.7807 1162.2521 1173.1294 1191.0389 1214.4669 1249.6977 1252.4282 1288.9566 1303.0204 1323.0500 1335.7762 1385.0912 1390.1316 1419.3928 1443.0580 1453.8019 1460.5676 1477.3114 1477.7262 1484.0847 1517.6832 1590.7808 1600.6299 1605.8011 1609.7630 1632.0560 2969.0240 2977.8789 2984.6245 3059.9870 3084.5079 3092.2407 3130.5642 3143.4053 3162.1963 3186.1532 3197.7655 3212.1019 3388.6487 3.9982 4.7049 3.9890 6.1005 2.6970 4.7343 4.4371 5.9626 6.2360 2.1191 3.2611 2.2231 6.0001 5.7531 3.3647 7.2445 7.5161 6.1327 4.7554 2.9200 3.9511 5.1376 4.4884 5.0556 7.9240 6.2498 1.4211 5.6224 3.8593 6.3139 1.9785 8.3566 6.1578 2.0384 2.3633 1.7522 1.2525 1.3094 1.4865 1.6009 1.4244 1.7601 2.9948 4.6808 1.4060 5.9894 2.6261 2.7623 3.7275 1.8071 2.3627 2.1448 2.2532 1.0497 1.1440 4.6515 1.2186 4.4563 1.3679 1.3759 1.3292 1.4490 9.5257 1.2024 3.5016 2.3821 1.4960 1.5963 2.1281 1.0807 1.0688 4.0227 6.5422 7.8654 6.4413 7.1853 6.7150 1.0831 1.0663 1.0380 1.0962 1.0987 1.1013 1.0854 1.0910 1.0979 1.0949 1.0919 1.0945 1.0752 0.0020 0.0036 0.0053 0.0097 0.0093 0.0233 0.0383 0.0701 0.1244 0.0457 0.0919 0.0690 0.2211 0.2443 0.1679 0.4291 0.5370 0.5099 0.4386 0.2827 0.4793 0.7301 0.6997 0.8738 1.4920 1.3858 0.3236 1.2945 0.9639 1.6608 0.5536 2.5216 2.0425 0.7047 0.8443 0.6421 0.5197 0.5898 0.7158 0.7964 0.7101 0.9801 1.6750 2.6913 0.8164 3.5911 1.6496 1.7477 2.4329 1.2125 1.6591 1.5424 1.7933 0.8512 0.9561 4.0422 1.1213 4.1185 1.3390 1.3764 1.3708 1.5233 10.7672 1.3690 4.1564 2.9227 1.8629 2.0064 2.7365 1.3905 1.3870 5.4592 9.7542 11.8728 9.7861 10.9703 10.5383 5.6253 5.5712 5.4476 6.0476 6.1591 6.2044 6.2675 6.3517 6.4681 6.5490 6.5785 6.6537 7.2746 0.4377 0.4555 0.1057 2.5713 1.3840 0.3088 1.6625 1.0701 0.3395 5.0112 3.2760 14.6491 1.0887 2.4620 10.9211 3.9069 1.2986 1.6534 5.2443 0.5376 8.4580 2.2418 2.6830 7.5030 7.1365 1.0114 74.2746 3.1369 7.9779 26.8860 44.8333 2.4082 22.5140 77.2381 63.9690 3.4637 2.0913 24.8327 22.0013 12.4694 5.9996 23.1903 31.7893 0.4651 0.4902 8.7876 2.6682 12.8642 10.2819 26.0002 61.7340 133.1184 27.2312 0.0638 3.7259 64.6308 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