Gaussian 09 GINC-KIMIK2027 CBGUSER 000208768 EM64L-G09RevD.01 9-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 267.06919999999985 0 1 AuxInfo=1/0/N:15,11,6,5,8,14,17,10,7,13,12,18,16,9,2,1,4,3/CRV:1.3,2.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:34ClClNN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s8;s3;s10;s4;s12;s12;s11;s1s13;s14;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20230.inp" -scrdir="/scratch/" chk=000208768.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 000208768 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 35 14 14 12 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 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 16 18 7 9 10 9 12 6 7 19 20 8 21 22 23 24 9 25 26 11 27 28 15 29 13 14 16 30 17 31 32 33 18 18 34 1.7197 1.7144 1.4971 1.4139 1.4982 1.3151 1.4111 1.5302 1.5329 1.1089 1.1065 1.5304 1.1072 1.108 1.1145 1.1134 1.5172 1.1129 1.1106 1.504 1.1122 1.1231 1.3308 1.093 1.4111 1.4161 1.3939 1.0882 1.3902 1.0901 1.0809 1.0804 1.397 1.4019 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 9 9 6 6 6 7 7 19 5 5 5 8 8 21 3 3 3 5 5 23 6 6 6 9 9 25 3 3 4 3 3 3 11 11 27 10 10 15 4 4 13 12 12 16 12 12 17 11 11 32 1 1 13 14 14 18 2 2 16 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 9 10 10 12 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 4 8 8 11 27 28 27 28 28 15 29 29 13 14 14 16 30 30 17 31 31 32 33 33 13 18 18 18 34 34 16 17 17 117.4052 112.9288 117.837 125.6374 110.3012 110.0384 110.7105 109.9672 109.6697 106.0701 109.9269 110.4962 110.3962 109.9244 110.0972 105.9325 111.3428 107.6302 110.6823 109.8624 110.3156 106.8688 112.9016 109.9667 109.8641 108.0246 110.2798 105.5263 118.2483 116.3366 125.2841 109.7769 111.3399 109.2464 112.4789 108.3055 105.5279 122.9553 114.8181 122.198 122.4865 117.3861 119.9159 118.9757 120.6332 120.3678 120.1793 119.2332 120.5832 123.0663 124.1458 112.7854 119.1761 119.7576 121.0657 119.7863 120.4922 119.7214 120.2985 119.6263 120.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 12 12 9 9 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 25 25 26 26 3 3 27 27 28 28 10 10 29 29 4 4 14 14 4 4 13 13 12 12 30 30 12 12 31 31 1 1 13 13 14 14 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 23 24 5 23 24 4 8 4 8 11 27 28 11 27 28 3 8 13 14 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 9 25 26 9 25 26 9 25 26 3 4 3 4 3 4 15 29 15 29 15 29 32 33 32 33 16 30 16 30 17 31 17 31 1 18 1 18 18 34 18 34 2 17 2 17 2 16 2 16 -46.8777 -167.3375 76.2116 170.8968 50.437 -66.0139 -142.709 41.2294 -2.3508 -178.4124 -66.9382 58.2801 174.4372 151.012 -83.7697 32.3874 -166.3423 9.3331 53.795 -131.4998 -57.7335 -179.2333 63.9171 63.7657 -57.7341 -174.5836 -179.3042 59.196 -57.6536 54.6572 173.7941 -68.6417 -66.8843 52.2526 169.8169 176.8433 -64.0199 53.5444 51.2122 -69.5093 174.7642 173.0532 52.3317 -63.3948 -70.6168 168.6617 52.9352 -43.1562 141.0945 78.6662 -97.0831 -166.478 17.7726 144.8826 -37.0255 20.3213 -161.5869 -95.9136 82.1782 177.5357 -1.8411 -0.4175 -179.7943 174.6179 -3.6342 0.0424 -178.2097 -174.9666 4.2807 -0.119 179.1283 179.999 0.2873 -1.7442 178.5441 -0.1309 179.8629 -179.3679 0.6259 -0.121 179.7488 179.589 -0.5412 -179.6716 0.4577 0.3346 -179.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9445 LenP2D= 29900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.36D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00278 0.00508 0.00636 0.00737 0.00866 0.00924 0.01703 0.01869 0.01963 0.02036 0.02053 0.02099 0.02118 0.02130 0.02150 0.02158 0.02342 0.02637 0.02967 0.03054 0.03134 0.03754 0.04209 0.04478 0.04939 0.05250 0.05297 0.05705 0.06081 0.06119 0.07215 0.07738 0.07814 0.09443 0.09514 0.09672 0.09855 0.11658 0.12136 0.13754 0.15384 0.15860 0.16002 0.16008 0.16044 0.16105 0.18297 0.18461 0.20537 0.21967 0.22631 0.23200 0.23733 0.24000 0.24702 0.24786 0.24998 0.25604 0.25773 0.27716 0.28341 0.28464 0.29072 0.30281 0.31581 0.32009 0.32154 0.32284 0.32306 0.32510 0.32547 0.32698 0.32760 0.32861 0.32908 0.32980 0.33569 0.33968 0.34511 0.34672 0.34813 0.35019 0.35943 0.36516 0.38673 0.40874 0.41764 0.43960 0.45066 0.45685 0.46316 0.49840 0.50754 0.60563 0.68518 RFO step: Lambda=-2.29678083D-08. 1 2 0.00084553 0.00000030 0.00000019 0.00000006 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 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.43931 3.42886 2.80151 2.62598 2.80880 2.50174 2.64956 2.91096 2.90344 2.09264 2.08894 2.91516 2.08870 2.09376 2.09061 2.10383 2.89760 2.09425 2.08668 2.86455 2.09463 2.08833 2.56376 2.07848 2.69965 2.69767 2.65854 2.06680 2.65742 2.06695 2.07025 2.07473 2.66340 2.66978 2.06760 2.17616 2.00380 2.08893 2.19464 1.91232 1.91214 1.94553 1.92136 1.89799 1.87418 1.90170 1.93986 1.91583 1.91316 1.92405 1.86923 1.97978 1.87710 1.89710 1.92897 1.90851 1.86880 1.98887 1.89395 1.94622 1.88898 1.88607 1.85426 2.06290 2.05294 2.16730 1.95045 1.90512 1.85306 1.92265 1.93106 1.89965 2.17601 2.01143 2.09569 2.15370 2.06828 2.05734 2.10371 2.10013 2.07871 2.11247 2.06864 2.10207 2.12422 2.12087 2.03794 2.06027 2.11156 2.11135 2.10201 2.10227 2.07888 2.12662 2.07730 2.07921 -0.39904 -2.53767 1.72788 2.92481 0.78618 -1.23146 -2.92457 0.20708 0.02650 -3.12504 -1.33946 0.79160 2.83670 1.97455 -2.17758 -0.13249 -2.99965 0.15259 0.88973 -2.34845 -1.07761 3.09555 1.03091 1.03195 -1.07808 3.14047 3.10386 0.99383 -1.07080 0.82364 2.93328 -1.29691 -1.28032 0.82932 2.88232 2.95405 -1.21949 0.83350 0.89676 -1.20898 3.03775 3.02307 0.91733 -1.11913 -1.20671 2.97073 0.93428 -0.45881 2.67219 1.64970 -1.50248 -2.63237 0.49863 2.11479 -1.03835 -0.00618 3.12387 -2.10744 1.02260 3.11359 -0.00823 -0.01594 -3.13775 3.06182 -0.04110 0.01625 -3.08668 -3.07623 0.06153 -0.02584 3.11192 -3.13482 0.00299 -0.03143 3.10638 0.01625 -3.13191 -3.12144 0.01360 -0.00628 3.12457 3.13921 -0.01313 3.13471 0.00356 -0.00041 -3.13156 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00012 -0.00009 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 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-0.00009 0.00002 0.00027 0.00018 0.00015 0.00024 0.00015 0.00012 0.00027 0.00017 0.00015 -0.00049 -0.00065 -0.00056 -0.00047 -0.00062 -0.00053 -0.00051 -0.00067 -0.00058 0.00079 0.00090 0.00099 0.00110 0.00083 0.00094 -0.00052 -0.00030 -0.00047 -0.00026 -0.00043 -0.00022 0.00034 0.00012 0.00012 -0.00010 -0.00018 -0.00018 0.00009 0.00009 0.00024 0.00022 -0.00004 -0.00006 -0.00008 -0.00007 -0.00008 -0.00008 -0.00003 -0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00007 0.00000 -0.00002 0.00005 -0.00003 0.00005 3.43925 3.42880 2.80147 2.62600 2.80880 2.50174 2.64961 2.91094 2.90340 2.09264 2.08895 2.91511 2.08870 2.09377 2.09062 2.10384 2.89759 2.09424 2.08671 2.86445 2.09463 2.08834 2.56376 2.07845 2.69966 2.69762 2.65853 2.06678 2.65746 2.06694 2.07026 2.07473 2.66340 2.66976 2.06759 2.17613 2.00388 2.08896 2.19469 1.91230 1.91217 1.94554 1.92137 1.89798 1.87416 1.90175 1.93985 1.91581 1.91319 1.92408 1.86916 1.97974 1.87708 1.89721 1.92892 1.90853 1.86880 1.98897 1.89405 1.94619 1.88900 1.88598 1.85415 2.06289 2.05305 2.16720 1.95052 1.90499 1.85313 1.92275 1.93098 1.89961 2.17597 2.01149 2.09566 2.15353 2.06837 2.05739 2.10366 2.10006 2.07883 2.11245 2.06865 2.10208 2.12426 2.12097 2.03780 2.06027 2.11155 2.11136 2.10199 2.10225 2.07892 2.12662 2.07728 2.07923 -0.39898 -2.53749 1.72801 2.92442 0.78591 -1.23178 -2.92527 0.20649 0.02627 -3.12516 -1.33984 0.79131 2.83633 1.97375 -2.17829 -0.13327 -2.99983 0.15230 0.89120 -2.34726 -1.07765 3.09544 1.03092 1.03192 -1.07817 3.14049 3.10384 0.99375 -1.07078 0.82391 2.93346 -1.29676 -1.28008 0.82947 2.88244 2.95431 -1.21932 0.83365 0.89627 -1.20963 3.03719 3.02260 0.91670 -1.11966 -1.20722 2.97006 0.93370 -0.45803 2.67308 1.65070 -1.50138 -2.63155 0.49956 2.11427 -1.03866 -0.00665 3.12361 -2.10787 1.02239 3.11393 -0.00811 -0.01581 -3.13786 3.06164 -0.04129 0.01634 -3.08659 -3.07599 0.06175 -0.02588 3.11186 -3.13490 0.00292 -0.03150 3.10631 0.01621 -3.13193 -3.12145 0.01359 -0.00621 3.12457 3.13928 -0.01313 3.13470 0.00361 -0.00043 -3.13152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.004465 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.100902e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 16 18 7 9 10 9 12 6 7 19 20 8 21 22 23 24 9 25 26 11 27 28 15 29 13 14 16 30 17 31 32 33 18 18 34 1.82 1.8145 1.4825 1.3896 1.4864 1.3239 1.4021 1.5404 1.5364 1.1074 1.1054 1.5426 1.1053 1.108 1.1063 1.1133 1.5333 1.1082 1.1042 1.5159 1.1084 1.1051 1.3567 1.0999 1.4286 1.4275 1.4068 1.0937 1.4062 1.0938 1.0955 1.0979 1.4094 1.4128 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 9 9 6 6 6 7 7 19 5 5 5 8 8 21 3 3 3 5 5 23 6 6 6 9 9 25 3 3 4 3 3 3 11 11 27 10 10 15 4 4 13 12 12 16 12 12 17 11 11 32 1 1 13 14 14 18 2 2 16 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 9 10 10 12 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 4 8 8 11 27 28 27 28 28 15 29 29 13 14 14 16 30 30 17 31 31 32 33 33 13 18 18 18 34 34 16 17 17 124.6848 114.8093 119.6872 125.7439 109.5678 109.5577 111.4707 110.086 108.7466 107.3824 108.9596 111.146 109.7691 109.616 110.2401 107.0988 113.433 107.5497 108.6957 110.5221 109.3495 107.0745 113.954 108.5151 111.5102 108.2308 108.0637 106.2411 118.1954 117.6247 124.1772 111.7528 109.1553 106.1724 110.1595 110.6416 108.8421 124.6765 115.2463 120.074 123.3977 118.5037 117.8767 120.5335 120.3288 119.1013 121.0354 118.5244 120.4399 121.7091 121.5166 116.7652 118.0448 120.9835 120.9714 120.4364 120.4513 119.1112 121.8463 119.0206 119.1302 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 12 12 9 9 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 25 25 26 26 3 3 27 27 28 28 10 10 29 29 4 4 14 14 4 4 13 13 12 12 30 30 12 12 31 31 1 1 13 13 14 14 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 23 24 5 23 24 4 8 4 8 11 27 28 11 27 28 3 8 13 14 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 9 25 26 9 25 26 9 25 26 3 4 3 4 3 4 15 29 15 29 15 29 32 33 32 33 16 30 16 30 17 31 17 31 1 18 1 18 18 34 18 34 2 17 2 17 2 16 2 -22.8635 -145.3977 99.0 167.5791 45.0449 -70.5574 -167.5653 11.865 1.5181 -179.0516 -76.7453 45.3554 162.5307 113.1332 -124.7661 -7.5908 -171.8675 8.7427 50.9775 -134.5565 -61.7425 177.3617 59.0669 59.1262 -61.7697 179.9355 177.8383 56.9425 -61.3523 47.1909 168.0646 -74.3074 -73.3572 47.5165 165.1446 169.2544 -69.8719 47.7562 51.3808 -69.2695 174.0502 173.2093 52.559 -64.1213 -69.1393 170.2104 53.53 -26.288 153.105 94.5211 -86.0859 -150.8239 28.5692 121.1684 -59.4931 -0.354 178.9845 -120.7476 58.5908 178.3955 -0.4715 -0.913 -179.7801 175.4294 -2.3551 0.9309 -176.8536 -176.2548 3.5254 -1.4806 178.2996 -179.612 0.1713 -1.8006 177.9826 0.9308 -179.4449 -178.8451 0.7791 -0.3599 179.0244 179.8633 -0.7524 179.6058 0.2039 -0.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:15,11,6,5,8,14,17,10,7,13,12,18,16,9,2,1,4,3/CRV:1.3,2.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:34ClClNN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s8;s3;s10;s4;s12;s12;s11;s1s13;s14;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115480 0.000000 6.892585 8.155785 0.000000 5.162542 5.919678 2.342759 0.000000 7.825208 9.320600 2.502370 4.210426 0.000000 6.823588 8.138313 2.914493 3.707486 1.530180 0.000000 8.033243 9.286545 1.497132 3.603644 1.532945 2.513775 0.000000 5.415196 6.838704 2.490826 2.517180 2.505942 1.530379 2.933188 0.000000 5.676744 6.832955 1.413884 1.315070 2.912996 2.539876 2.487789 1.517174 0.000000 7.548513 8.565435 1.498242 2.741441 3.846607 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AuxInfo=1/0/N:15,11,6,5,8,14,17,10,7,13,12,18,16,9,2,1,4,3/CRV:1.3,2.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:34ClClNN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s8;s3;s10;s4;s12;s12;s11;s1s13;s14;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303794 0.000000 6.989282 8.301062 0.000000 5.263038 6.070506 2.328525 0.000000 7.643522 9.443804 2.523890 4.262766 0.000000 6.787613 8.350179 2.872850 3.790842 1.540415 0.000000 8.005834 9.512300 1.482493 3.714540 1.536432 2.513732 0.000000 5.401160 6.952200 2.501621 2.526738 2.509331 1.542638 2.959499 0.000000 5.743219 6.986521 1.389609 1.323864 2.939972 2.579067 2.544293 1.533342 0.000000 7.710374 8.752950 1.486351 2.754252 3.860757 4.337607 2.501240 3.881748 2.487194 0.000000 8.110774 9.486222 2.485370 3.767264 4.424855 5.224515 3.170829 4.769368 3.501814 1.515856 0.000000 4.120362 4.672190 3.659426 1.402088 5.237824 4.470611 4.962989 3.012681 2.426331 4.133561 5.029906 0.000000 2.774758 4.135476 4.396928 2.492354 5.536855 4.747573 5.571198 3.212931 3.120185 5.054266 5.685737 1.428593 0.000000 4.630870 4.106999 4.706291 2.431886 6.396623 5.513351 6.017300 4.176601 3.574980 4.956013 5.979607 1.427545 2.446604 0.000000 9.431919 10.812182 3.578052 5.079956 5.174726 6.192410 3.858948 5.958064 4.755702 2.545293 1.356685 6.365402 7.040990 7.253440 0.000000 1.820006 2.824441 5.787689 3.763541 6.833870 5.913750 6.951063 4.426667 4.484384 6.396500 7.017352 2.462155 1.406841 2.811325 8.367263 0.000000 4.124771 2.788453 6.026021 3.727569 7.541635 6.537808 7.311114 5.163206 4.811096 6.322857 7.260753 2.466862 2.821303 1.406249 8.550302 2.433311 0.000000 2.817776 1.814474 6.491415 4.257192 7.740954 6.719572 7.725211 5.275931 5.189376 6.951574 7.723120 2.858009 2.450792 2.446707 9.056659 1.409408 1.412785 0.000000 7.290383 9.425533 2.898796 4.490025 1.107375 2.177435 2.180718 2.733908 3.222412 4.176066 4.415566 5.370688 5.421097 6.663096 5.180298 6.700716 7.733585 7.759390 0.000000 8.638811 10.438802 3.449684 5.302572 1.105421 2.200313 2.162003 3.488604 3.986357 4.656552 5.172423 6.287092 6.602019 7.390930 5.715252 7.870835 8.537094 8.758602 1.783155 0.000000 6.813141 8.543596 3.928690 4.657272 2.196125 1.105292 3.487247 2.178586 3.518165 5.407941 6.205864 5.116867 5.152478 6.153861 7.161629 6.172548 7.021306 7.037246 2.543479 2.541102 0.000000 7.409387 8.579246 3.134019 3.995517 2.180600 1.107970 2.744962 2.188593 2.915748 4.459341 5.566916 4.706201 5.232235 5.520826 6.473932 6.350707 6.584977 6.958088 3.094708 2.549178 1.780280 0.000000 8.620143 10.283800 2.100183 4.410596 2.185473 3.475248 1.106302 3.875340 3.346370 2.621881 2.761547 5.704814 6.249715 6.803795 3.145017 7.651765 8.108674 8.489486 2.451667 2.572752 4.342627 3.802900 0.000000 8.752589 9.972616 2.120214 4.170358 2.175672 2.871870 1.113302 3.539836 3.116465 2.837547 3.752490 5.430497 6.221663 6.293150 4.265509 7.565120 7.622459 8.191336 3.085597 2.414715 3.845849 2.659342 1.785107 0.000000 4.845086 6.889344 3.033250 3.005677 2.806978 2.166491 3.461399 1.108228 2.154655 4.359401 4.941469 3.293673 3.030290 4.609380 6.140482 4.201736 5.444444 5.285732 2.575701 3.796982 2.447662 3.086540 4.169975 4.259957 0.000000 4.946070 6.164739 3.350478 2.672717 3.485349 2.201867 3.924037 1.104224 2.149525 4.601382 5.621984 2.696711 2.879969 3.634653 6.856536 3.873390 4.457001 4.565117 3.778274 4.361503 2.565447 2.509826 4.902702 4.328705 1.769742 0.000000 8.686893 9.537596 2.125807 3.551293 4.155568 4.690432 2.652976 4.517456 3.230810 1.108430 2.164385 4.929604 5.974997 5.578997 2.670802 7.295414 6.978980 7.742293 4.673079 4.750605 5.786248 4.586980 2.733577 2.556536 5.147230 5.194301 0.000000 7.209537 7.942527 2.084581 2.192052 4.606845 4.775868 3.391185 4.019102 2.491167 1.105098 2.167978 3.455726 4.518698 4.093529 3.265274 5.767438 5.447224 6.170665 4.910702 5.491247 5.831055 4.849101 3.675580 3.675879 4.519348 4.522911 1.800295 0.000000 7.386949 8.986549 2.816287 3.671669 4.628129 5.348096 3.647229 4.679436 3.506932 2.220308 1.099882 4.753298 5.170232 5.817239 2.132103 6.455862 6.987405 7.273936 4.384102 5.483212 6.237099 5.866066 3.292987 4.435910 4.622602 5.521580 3.121677 2.573959 0.000000 2.869481 4.985800 4.154721 2.762290 5.015057 4.401966 5.192975 2.920742 3.002506 4.939902 5.365717 2.194318 1.093705 3.446186 6.695966 2.161497 3.914283 3.432074 4.709989 6.080979 4.736215 5.091078 5.770727 5.990834 2.393467 2.890521 5.931734 4.607441 4.738879 0.000000 5.724268 4.963650 4.685265 2.633807 6.553104 5.739580 5.977708 4.572121 3.765218 4.729530 5.883713 2.173822 3.434728 1.093781 7.065180 3.904947 2.175414 3.439674 6.960806 7.488122 6.491337 5.567583 6.761560 6.083165 5.188693 4.104090 5.167726 3.808445 5.906595 4.349260 0.000000 9.854210 11.401603 4.479607 5.892018 5.888288 6.991216 4.710181 6.729204 5.590969 3.543593 2.145501 7.101293 7.638125 8.038192 1.095527 8.929120 9.276907 9.687358 5.725262 6.400417 7.897276 7.375584 3.878526 5.214459 6.766496 7.661960 3.763590 4.181699 2.483796 7.205061 7.922251 0.000000 10.219976 11.423963 3.892372 5.539475 5.391941 6.422991 3.967086 6.368621 5.171190 2.810279 2.145517 6.887834 7.706697 7.667456 1.097900 9.046779 9.017282 9.647381 5.587258 5.786911 7.426135 6.537402 3.272217 4.088340 6.704066 7.238642 2.474585 3.579349 3.118149 7.440169 7.342041 1.867852 0.000000 4.984725 2.894880 6.875680 4.605769 8.451619 7.412756 8.157427 6.110458 5.718417 7.068377 8.062602 3.459136 3.915383 2.175821 9.307767 3.421429 1.094125 2.167284 8.716241 9.415274 7.904665 7.345083 8.972551 8.369198 6.473078 5.355964 7.626358 6.134623 7.857865 5.008216 2.514936 10.060097 9.707581 0.000000 0.6330894 0.1422821 0.1335072 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9431 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.96D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1571.26770966589 -1571.30587051721 -0.038160851318 -1571.48126308577 -0.175392568563 -1570.75099226401 0.730270821765 -1571.52647508256 -0.775482818553 -1571.60311873125 -0.076643648693 -1571.60593340982 -0.002814678564 -1571.60612034087 -0.000186931052 -1571.60621242717 -0.000092086300 -1571.60621916512 -0.000006737948 -1571.60627464648 -0.000055481365 -1571.60627478718 -0.000000140696 -1571.60627471286 0.000000074323 -1571.60627518219 -0.000000469337 -1571.60627523418 -0.000000051990 -1571.60627523765 -0.000000003465 -1571.60627523785 -0.000000000200 -1571.60627523787 -0.000000000025 -1571.60627523781 0.000000000062 -1571.60627524 19 1.566348850266e+03 -6.646466764865e+03 2.035557536375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10697016e+00 7.20684279e-01 6.84146299e-02 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 17 17 7 7 6 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 1 1 1 -0.022485391 0.000721637 -0.042056730 -0.049655836 0.003265083 0.005981580 -0.003673065 0.004181230 0.016158752 -0.001095825 -0.002209338 0.001165370 0.006547576 0.002493776 -0.002545526 0.001043754 0.009081658 -0.002614528 0.006907039 -0.005760434 -0.009372738 -0.011211844 0.004662338 -0.003861146 0.002376840 -0.011166288 -0.001747602 -0.015260928 -0.002645939 -0.005488603 -0.012237363 0.013277744 -0.001689890 0.019011574 -0.000400349 0.002874376 0.004174272 -0.000342370 0.001583082 0.005361959 -0.001476683 0.003646368 0.020333918 -0.014687976 0.004044130 0.016295036 -0.000286695 0.020214807 -0.002773769 0.001337601 0.005855036 0.027365548 -0.001890204 0.003895588 -0.001245105 -0.001289753 0.001270532 0.000607790 -0.000464646 0.001691976 -0.000448800 -0.000721108 -0.000071888 0.000705593 -0.001566427 0.000837436 -0.005043386 0.002096396 0.002327149 -0.001726694 -0.000556489 0.000647947 0.002501497 0.001097319 0.001726569 0.002962617 -0.004345201 0.000695140 0.001239709 0.000274679 -0.001754139 0.004476962 0.011908428 -0.001627266 0.000549294 -0.001685184 -0.004269304 0.001333249 -0.000459116 -0.003220711 0.002187963 -0.000617862 0.001040104 0.005656811 -0.005131953 -0.009229232 -0.003177093 0.002988268 0.012718066 -0.001603903 0.000317859 0.001175293 0.049655836 0.009645158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.62334959266 -1571.62336815660 -0.000018563939 -1571.62336802303 0.000000133572 -1571.62336824337 -0.000000220338 -1571.62336829350 -0.000000050138 -1571.62336829844 -0.000000004937 -1571.62336829892 -0.000000000482 -1571.62336829889 0.000000000035 -1571.62336829888 0.000000000005 -1571.62336830 9 1.565675560136e+03 -6.618031825295e+03 2.021730100844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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1.17441 0.81399 0.73718 0.68290 0.75499 0.86742 0.93346 -0.04198 0.25136 -0.03290 0.51269 0.27530 0.51279 0.27033 0.51393 0.26042 0.51271 0.27670 0.51381 0.24526 0.51301 0.27434 0.50958 0.26859 0.50985 0.23035 0.51293 0.28557 0.50036 0.21688 0.51363 0.24798 0.51182 0.23021 0.51274 0.23343 0.51236 0.26753 0.51238 0.27187 0.51143 0.23505 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N C 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 H H H -0.040125 -0.026615 -0.156899 -0.149938 -0.403214 -0.426221 -0.362593 -0.467788 0.175625 -0.448660 -0.017962 0.284328 -0.330694 -0.403211 -0.589521 -0.043550 -0.176312 -0.140835 0.212014 0.216880 0.225649 0.210584 0.240931 0.212654 0.221835 0.259807 0.201499 0.282768 0.238389 0.257972 0.253829 0.220107 0.215753 0.253515 0.00000 2.68228479e+00 7.65249598e-01 1.15272993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8177 1.9451 0.2930 7.0958 -129.7970 -118.8205 -116.5714 2.9495 -6.0258 -0.3790 -8.0674 2.9091 5.1582 2.9495 -6.0258 -0.3790 364.2619 -23.7376 47.5821 89.8268 -13.3540 41.5106 69.2419 -12.3794 -0.5844 1.1163 -8859.7717 -1355.5570 -996.3779 119.9928 -63.8555 142.1960 182.4959 -67.0731 150.6618 -1617.4923 -1569.5079 -402.1147 50.8125 -34.2529 48.7879 0 -1571.6233683 5.311E-9 1.39E-5 -5.9978799,2.1628602,3.8350197,2.1929111,-4.4800576,-0.2817911 C01 [X(C14H16Cl2N2)] 2.6822848 0.7652496 0.115273 @ 0.000006772 0.000005192 0.000011788 0.000024654 0.000006235 0.000001936 0.000027034 -0.000020722 0.000009795 -0.000014372 -0.000000635 -0.000009780 -0.000005143 -0.000008551 0.000009699 -0.000008558 -0.000026458 -0.000004316 -0.000020963 0.000013338 0.000003971 0.000036010 -0.000001868 -0.000007243 0.000012738 0.000031744 0.000000657 0.000023210 -0.000024289 -0.000050550 -0.000039537 0.000008875 0.000019628 -0.000017552 0.000007437 0.000027409 -0.000012043 -0.000001253 -0.000040992 0.000012830 0.000000064 -0.000008422 -0.000030623 0.000010159 0.000015561 0.000003115 0.000002081 0.000003316 -0.000021474 0.000004356 -0.000000050 -0.000018279 0.000010510 -0.000005033 0.000003378 -0.000003001 -0.000003428 0.000005719 -0.000006299 -0.000002672 0.000009118 0.000001972 -0.000000893 0.000004259 0.000007582 -0.000000288 0.000003751 -0.000005094 -0.000004051 0.000008515 0.000000238 0.000000287 -0.000008852 0.000006151 0.000001290 -0.000002419 0.000001678 0.000001777 -0.000008601 0.000009273 0.000007420 -0.000003542 -0.000014800 0.000012512 0.000006667 -0.000003618 0.000004435 0.000000434 -0.000002727 0.000013090 0.000001017 0.000005411 -0.000003094 0.000009869 -0.000002624 0.000003349 0.000008280 -0.000016689 -0.000006024 0.000004588 0.000006335 -0.000001086 267.06919999999985 AuxInfo=1/0/N:15,11,6,5,8,14,17,10,7,13,12,18,16,9,2,1,4,3/CRV:1.3,2.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:34ClClNN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s8;s3;s10;s4;s12;s12;s11;s1s13;s14;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000208768 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.06919999999985 0 1 AuxInfo=1/0/N:15,11,6,5,8,14,17,10,7,13,12,18,16,9,2,1,4,3/CRV:1.3,2.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:34ClClNN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s8;s3;s10;s4;s12;s12;s11;s1s13;s14;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20957.inp" -scrdir="/scratch/" chk=000208768-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208768 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 35 14 14 12 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 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000065 0.028980 0.009684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.595870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.0027693260 228 520 228 74 74 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:15,11,6,5,8,14,17,10,7,13,12,18,16,9,2,1,4,3/CRV:1.3,2.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:34ClClNN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s8;s3;s10;s4;s12;s12;s11;s1s13;s14;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303794 0.000000 6.989282 8.301062 0.000000 5.263039 6.070506 2.328526 0.000000 7.643523 9.443805 2.523890 4.262767 0.000000 6.787613 8.350179 2.872849 3.790842 1.540416 0.000000 8.005834 9.512301 1.482492 3.714540 1.536432 2.513732 0.000000 5.401160 6.952200 2.501621 2.526738 2.509331 1.542638 2.959499 0.000000 5.743219 6.986521 1.389609 1.323865 2.939973 2.579067 2.544294 1.533341 0.000000 7.710375 8.752950 1.486352 2.754252 3.860757 4.337607 2.501240 3.881748 2.487195 0.000000 8.110774 9.486222 2.485371 3.767265 4.424855 5.224515 3.170829 4.769368 3.501815 1.515856 0.000000 4.120363 4.672190 3.659426 1.402087 5.237824 4.470611 4.962988 3.012681 2.426331 4.133561 5.029907 0.000000 2.774758 4.135477 4.396928 2.492354 5.536855 4.747572 5.571197 3.212931 3.120185 5.054266 5.685737 1.428593 0.000000 4.630870 4.106999 4.706291 2.431885 6.396623 5.513350 6.017299 4.176601 3.574980 4.956013 5.979607 1.427545 2.446604 0.000000 9.431919 10.812182 3.578052 5.079956 5.174726 6.192410 3.858948 5.958063 4.755702 2.545292 1.356684 6.365401 7.040990 7.253439 0.000000 1.820006 2.824441 5.787689 3.763540 6.833870 5.913749 6.951063 4.426667 4.484383 6.396500 7.017352 2.462155 1.406841 2.811324 8.367263 0.000000 4.124772 2.788454 6.026021 3.727568 7.541636 6.537808 7.311113 5.163206 4.811096 6.322857 7.260754 2.466862 2.821304 1.406249 8.550302 2.433311 0.000000 2.817777 1.814475 6.491415 4.257191 7.740954 6.719571 7.725211 5.275931 5.189375 6.951574 7.723120 2.858009 2.450792 2.446707 9.056659 1.409408 1.412785 0.000000 7.290383 9.425533 2.898795 4.490026 1.107374 2.177435 2.180718 2.733908 3.222412 4.176066 4.415566 5.370688 5.421097 6.663096 5.180298 6.700715 7.733585 7.759390 0.000000 8.638812 10.438803 3.449684 5.302573 1.105421 2.200313 2.162004 3.488604 3.986358 4.656553 5.172423 6.287092 6.602019 7.390930 5.715252 7.870835 8.537094 8.758602 1.783155 0.000000 6.813141 8.543597 3.928690 4.657272 2.196126 1.105292 3.487248 2.178586 3.518166 5.407941 6.205864 5.116867 5.152478 6.153861 7.161629 6.172548 7.021306 7.037245 2.543479 2.541102 0.000000 7.409387 8.579247 3.134019 3.995517 2.180601 1.107970 2.744962 2.188593 2.915748 4.459341 5.566916 4.706201 5.232235 5.520826 6.473931 6.350707 6.584977 6.958088 3.094708 2.549178 1.780281 0.000000 8.620144 10.283800 2.100183 4.410596 2.185472 3.475248 1.106302 3.875340 3.346370 2.621881 2.761546 5.704814 6.249714 6.803794 3.145018 7.651765 8.108674 8.489486 2.451667 2.572752 4.342626 3.802899 0.000000 8.752589 9.972616 2.120214 4.170358 2.175673 2.871870 1.113301 3.539836 3.116465 2.837547 3.752490 5.430497 6.221663 6.293150 4.265509 7.565120 7.622460 8.191336 3.085597 2.414715 3.845849 2.659342 1.785106 0.000000 4.845085 6.889344 3.033250 3.005677 2.806978 2.166490 3.461399 1.108228 2.154655 4.359401 4.941469 3.293673 3.030290 4.609379 6.140483 4.201736 5.444444 5.285731 2.575702 3.796983 2.447662 3.086540 4.169976 4.259957 0.000000 4.946070 6.164740 3.350478 2.672718 3.485349 2.201866 3.924036 1.104224 2.149524 4.601382 5.621984 2.696712 2.879969 3.634654 6.856536 3.873390 4.457001 4.565117 3.778273 4.361502 2.565446 2.509826 4.902701 4.328705 1.769742 0.000000 8.686894 9.537597 2.125807 3.551294 4.155567 4.690432 2.652975 4.517455 3.230811 1.108430 2.164386 4.929604 5.974997 5.578997 2.670801 7.295414 6.978980 7.742293 4.673078 4.750605 5.786248 4.586979 2.733577 2.556535 5.147230 5.194301 0.000000 7.209538 7.942527 2.084582 2.192052 4.606846 4.775868 3.391185 4.019102 2.491167 1.105098 2.167979 3.455726 4.518699 4.093528 3.265274 5.767437 5.447224 6.170665 4.910702 5.491248 5.831056 4.849101 3.675581 3.675879 4.519348 4.522911 1.800296 0.000000 7.386949 8.986549 2.816287 3.671669 4.628128 5.348096 3.647229 4.679436 3.506933 2.220308 1.099882 4.753298 5.170232 5.817239 2.132103 6.455862 6.987406 7.273935 4.384102 5.483212 6.237099 5.866066 3.292987 4.435909 4.622602 5.521580 3.121677 2.573960 0.000000 2.869482 4.985800 4.154720 2.762290 5.015057 4.401965 5.192975 2.920742 3.002506 4.939902 5.365717 2.194317 1.093704 3.446186 6.695966 2.161497 3.914283 3.432073 4.709989 6.080979 4.736215 5.091078 5.770727 5.990833 2.393466 2.890521 5.931734 4.607441 4.738880 0.000000 5.724268 4.963651 4.685264 2.633806 6.553104 5.739580 5.977707 4.572120 3.765217 4.729530 5.883713 2.173822 3.434728 1.093781 7.065179 3.904946 2.175414 3.439673 6.960805 7.488122 6.491336 5.567582 6.761559 6.083164 5.188692 4.104089 5.167726 3.808445 5.906595 4.349259 0.000000 9.854210 11.401603 4.479607 5.892018 5.888288 6.991216 4.710181 6.729204 5.590969 3.543593 2.145500 7.101293 7.638125 8.038192 1.095527 8.929120 9.276907 9.687357 5.725263 6.400417 7.897276 7.375584 3.878527 5.214459 6.766496 7.661960 3.763590 4.181699 2.483795 7.205061 7.922251 0.000000 10.219976 11.423964 3.892372 5.539476 5.391941 6.422991 3.967086 6.368620 5.171190 2.810279 2.145517 6.887834 7.706697 7.667456 1.097900 9.046779 9.017282 9.647381 5.587258 5.786911 7.426135 6.537402 3.272217 4.088339 6.704066 7.238641 2.474585 3.579349 3.118149 7.440169 7.342041 1.867852 0.000000 4.984726 2.894880 6.875681 4.605769 8.451620 7.412756 8.157427 6.110458 5.718417 7.068378 8.062603 3.459137 3.915384 2.175822 9.307767 3.421429 1.094125 2.167284 8.716241 9.415275 7.904666 7.345084 8.972551 8.369198 6.473077 5.355965 7.626358 6.134623 7.857866 5.008216 2.514937 10.060097 9.707581 0.000000 C14H16Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:15,11,6,5,8,14,17,10,7,13,12,18,16,9,2,1,4,3/CRV:1.3,2.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:34ClClNN2CCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s3s4s8;s3;s10;s4;s12;s12;s11;s1s13;s14;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s13;s14;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6330893 0.1422821 0.1335071 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= 11026 NPrTT= 54380 LenC2= 9431 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.96D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 218 218 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1571.30458351729 -1571.18151274005 0.123070777244 -1571.38472950645 -0.203216766408 -1571.15005382754 0.234675678913 -1571.60045378608 -0.450399958544 -1571.61621924486 -0.015765458774 -1571.62244397329 -0.006224728434 -1571.62320450159 -0.000760528294 -1571.62326096691 -0.000056465327 -1571.62327522123 -0.000014254315 -1571.62334964206 -0.000074420831 -1571.62334942529 0.000000216766 -1571.62334986905 -0.000000443759 -1571.62335011236 -0.000000243313 -1571.62335017781 -0.000000065445 -1571.62335018155 -0.000000003744 -1571.62335018182 -0.000000000262 -1571.62335018183 -0.000000000019 -1571.62335018184 -0.000000000007 -1571.62335018 19 1.565675608166e+03 -6.618031726054e+03 2.021729998380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 6.71D+02 1.79D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.07D+02 1.64D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.13D-01 1.38D-01. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.42D-03 3.75D-03. 64 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.75D-07 4.26D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.12D-11 2.93D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.68D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.078 6.459 146.965 -4.822 18.368 140.776 536.183 12.934 242.051 -4.151 63.069 257.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500.700S Thu Nov 9 17:28:33 2017 -100.70031 -100.69869 -14.03769 -13.98133 -9.98807 -9.96964 -9.96313 -9.94852 -9.94674 -9.93451 -9.91861 -9.91814 -9.91633 -9.91553 -9.91446 -9.91424 -9.90703 -9.90456 -9.17927 -9.17762 -7.00526 -7.00367 -6.99128 -6.99075 -6.98954 -6.98910 -0.89948 -0.83675 -0.81473 -0.76823 -0.75137 -0.74900 -0.71244 -0.69576 -0.67355 -0.65171 -0.63374 -0.60305 -0.57278 -0.55424 -0.53533 -0.51407 -0.49288 -0.47603 -0.45243 -0.44036 -0.43444 -0.42639 -0.41676 -0.41264 -0.40115 -0.39720 -0.39035 -0.38435 -0.38098 -0.36408 -0.36096 -0.34583 -0.33902 -0.32921 -0.32190 -0.31862 -0.31194 -0.30524 -0.29926 -0.28957 -0.27992 -0.27346 -0.25507 -0.24565 -0.23702 -0.22158 -0.19919 -0.17640 -0.05224 -0.04488 -0.03770 -0.03539 -0.00581 0.02394 0.07094 0.07930 0.08966 0.09164 0.09471 0.10276 0.10747 0.11387 0.11697 0.12718 0.13028 0.13709 0.14444 0.14752 0.15619 0.15991 0.16545 0.17111 0.17693 0.18149 0.18969 0.19304 0.20599 0.20892 0.21273 0.22049 0.22970 0.24204 0.25509 0.26008 0.26526 0.27691 0.28093 0.28737 0.29182 0.29614 0.30261 0.31403 0.32352 0.33403 0.33892 0.34055 0.34963 0.35091 0.35795 0.36368 0.37501 0.37844 0.38032 0.38576 0.39128 0.39625 0.40027 0.40904 0.41819 0.42458 0.43512 0.44342 0.45604 0.46247 0.46729 0.48766 0.49981 0.50600 0.51545 0.51890 0.52735 0.54205 0.55106 0.56042 0.56180 0.59794 0.60677 0.61735 0.63463 0.65297 0.65992 0.67790 0.68382 0.70774 0.72330 0.72584 0.73951 0.74783 0.78644 0.80506 0.83460 0.84757 0.85330 0.86885 0.90266 0.90598 0.91730 0.92683 0.94137 0.96196 0.97090 0.98406 1.00856 1.02719 1.03430 1.05122 1.06194 1.09242 1.10199 1.11667 1.14069 1.14551 1.16378 1.17553 1.18656 1.18899 1.22200 1.24280 1.27730 1.31723 1.34414 1.37615 1.39740 1.43087 1.48100 1.56175 5.86182 5.86514 5.89855 5.90484 5.92678 5.96273 8.75437 8.91126 22.27556 22.39696 22.44001 22.52311 22.52541 22.57056 22.58186 22.60055 22.63242 22.64208 22.66044 22.67808 22.68259 22.77370 31.51490 31.60576 217.65012 217.82391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N C 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 H H H -0.040092 -0.026623 -0.157020 -0.149991 -0.403336 -0.425897 -0.362462 -0.467768 0.175671 -0.448665 -0.017946 0.284432 -0.330705 -0.403244 -0.589562 -0.043581 -0.176283 -0.140921 0.211993 0.216864 0.225599 0.210486 0.240917 0.212628 0.221824 0.259789 0.201502 0.282772 0.238428 0.257970 0.253826 0.220118 0.215761 0.253517 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 Cl Cl N N C C C C C C C C C C C C C C -0.040092 -0.026623 -0.157020 -0.149991 0.025520 0.010188 0.091083 0.013845 0.175671 0.035608 0.220481 0.284432 -0.072735 -0.149418 -0.153683 -0.043581 0.077235 -0.140921 0.00000 -2.66064100e+00 6.44450250e-01 -5.46337522e-01 3.19078308e+02 6.45935316e+00 1.46964937e+02 -4.82214750e+00 1.83676567e+01 1.40775875e+02 -6.8040 -1.5935 0.0006 0.0022 0.0024 10.1198 20.8865 25.7129 48.4166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7957 25.6761 48.3391 60.2664 68.6644 86.0232 106.5344 119.4543 173.7175 186.4623 186.8952 211.8570 254.0022 302.5810 314.0137 335.0633 359.2292 386.9822 410.9922 436.7422 442.4379 461.3955 474.2038 496.2588 532.2757 570.1810 603.5234 647.1501 650.4148 687.8806 691.1139 733.8397 813.3550 826.3982 834.6427 852.7971 881.5442 908.5766 911.8746 923.0006 945.1549 949.7134 957.2691 990.0828 995.6174 1008.8440 1077.4297 1090.3176 1094.6324 1115.8900 1128.5104 1129.6029 1162.6369 1170.1312 1178.4648 1226.7822 1251.5262 1256.0319 1269.7537 1281.8225 1284.1950 1326.9121 1329.1510 1330.4040 1343.8366 1348.5780 1352.4232 1392.8269 1421.7561 1432.8924 1448.3831 1455.9295 1467.9234 1469.8936 1478.9980 1504.3294 1540.0937 1592.7299 1601.1586 1654.4855 2926.5712 2976.2713 2985.8111 2988.6931 2991.2553 3022.0263 3046.2124 3051.1017 3056.8495 3064.4277 3084.8255 3104.4406 3153.8899 3164.9806 3174.9086 3196.3360 5.5903 4.6626 4.6200 5.7075 3.3070 2.9145 2.5676 4.5457 6.9149 6.2501 3.0960 4.6270 9.7135 3.3385 2.4758 2.8543 3.8118 5.3967 3.6572 3.5598 3.7610 2.3654 3.8210 3.9798 2.5912 5.0017 2.3402 4.5673 5.6717 3.5093 2.9130 3.5324 1.3900 1.6147 2.8485 1.5307 2.2712 1.5446 3.0958 1.4378 1.3355 1.4294 2.2293 3.5203 2.0354 1.2950 2.1789 2.2263 1.7449 2.2585 1.9444 1.3337 1.6041 1.6211 2.0839 1.8377 1.5426 1.3507 1.3715 1.2239 1.3434 1.3961 1.2895 3.9132 1.5413 1.6580 1.5593 5.0455 1.3843 1.5980 1.3080 1.1517 1.1558 1.2525 1.2498 1.4687 7.8705 7.3366 8.1244 4.5812 1.0688 1.0605 1.0671 1.0619 1.0620 1.0913 1.1005 1.0973 1.0987 1.1023 1.0601 1.0945 1.0880 1.0916 1.0973 1.1141 0.0014 0.0018 0.0064 0.0122 0.0092 0.0127 0.0172 0.0382 0.1229 0.1280 0.0637 0.1224 0.3692 0.1801 0.1438 0.1888 0.2898 0.4762 0.3640 0.4001 0.4338 0.2967 0.5062 0.5775 0.4325 0.9581 0.5022 1.1270 1.4136 0.9783 0.8198 1.1208 0.5418 0.6497 1.1691 0.6559 1.0399 0.7513 1.5167 0.7217 0.7029 0.7596 1.2036 2.0332 1.1888 0.7766 1.4903 1.5593 1.2319 1.6570 1.4590 1.0027 1.2775 1.3078 1.7051 1.6296 1.4236 1.2555 1.3028 1.1849 1.3053 1.4483 1.3422 4.0809 1.6399 1.7766 1.6804 5.7670 1.6487 1.9330 1.6167 1.4384 1.4673 1.5944 1.6108 1.9583 10.9989 10.9655 12.2718 7.3885 5.3934 5.5347 5.6053 5.5884 5.5986 5.8721 6.0167 6.0183 6.0492 6.0990 5.9438 6.2152 6.3765 6.4428 6.5168 6.7063 0.2181 0.2686 0.1276 0.9377 0.2645 0.9893 0.1135 1.1568 1.4557 0.7438 2.6184 1.7165 2.5512 2.2541 1.4690 5.8128 3.5836 1.7544 5.7465 13.7385 6.2427 3.5019 0.7023 3.0897 35.1587 5.6945 5.2670 7.4367 15.9937 21.0888 6.9736 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