Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0232,-.105,-1.4337;-3.3466,-.3613,1.4911;1.1477,1.434,1.3817;1.5866,.4264,-.201;2.3941,-.9349,.0367;2.6376,1.0743,-1.2172;-1.49,.3132,-.428;-1.8308,-.7629,.581;1.8204,-1.9908,.8295;2.7472,2.5027,-1.3858;-4.6224,-.8031,.2738;2.8809,-3.0332,1.0687;1.5574,3.1148,-2.0829;-4.832,-2.296,.1218;-2.2852,.4365,-1.1643;-1.3243,1.2773,.0502;-1.0415,-.8491,1.3289;-1.9336,-1.7369,.1013;1.4596,-1.5833,1.7772;.9662,-2.416,.2963;2.9094,2.9668,-.4114;3.6522,2.6376,-1.9754;-5.5352,-.3227,.6292;-4.3813,-.338,-.6833;3.7257,-2.6246,1.6228;2.4548,-3.8438,1.6595;3.2463,-3.4582,.134;1.7693,4.1684,-2.2688;1.3605,2.6384,-3.0425;.6529,3.0641,-1.476;-3.9278,-2.8016,-.2186;-5.1382,-2.7497,1.0641;-5.6127,-2.4922,-.6157; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1514.9401795852 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.568e-04 Time for diagonalization 0.214 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.372 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0232,-.105,-1.4337;-3.3466,-.3613,1.4911;1.1477,1.434,1.3817;1.5866,.4264,-.201;2.3941,-.9349,.0367;2.6376,1.0743,-1.2172;-1.49,.3132,-.428;-1.8308,-.7629,.581;1.8204,-1.9908,.8295;2.7472,2.5027,-1.3858;-4.6224,-.8031,.2738;2.8809,-3.0332,1.0687;1.5574,3.1148,-2.0829;-4.832,-2.296,.1218;-2.2852,.4365,-1.1643;-1.3243,1.2773,.0502;-1.0415,-.8491,1.3289;-1.9336,-1.7369,.1013;1.4596,-1.5833,1.7772;.9662,-2.416,.2963;2.9094,2.9668,-.4114;3.6522,2.6376,-1.9754;-5.5352,-.3227,.6292;-4.3813,-.338,-.6833;3.7257,-2.6246,1.6228;2.4548,-3.8438,1.6595;3.2463,-3.4582,.134;1.7693,4.1684,-2.2688;1.3605,2.6384,-3.0425;.6529,3.0641,-1.476;-3.9278,-2.8016,-.2186;-5.1382,-2.7497,1.0641;-5.6127,-2.4922,-.6157; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-.0232,-.105,-1.4337;-3.3466,-.3613,1.4911;1.1477,1.434,1.3817;1.5866,.4264,-.201;2.3941,-.9349,.0367;2.6376,1.0743,-1.2172;-1.49,.3132,-.428;-1.8308,-.7629,.581;1.8204,-1.9908,.8295;2.7472,2.5027,-1.3858;-4.6224,-.8031,.2738;2.8809,-3.0332,1.0687;1.5574,3.1148,-2.0829;-4.832,-2.296,.1218;-2.2852,.4365,-1.1643;-1.3243,1.2773,.0502;-1.0415,-.8491,1.3289;-1.9336,-1.7369,.1013;1.4596,-1.5833,1.7772;.9662,-2.416,.2963;2.9094,2.9668,-.4114;3.6522,2.6376,-1.9754;-5.5352,-.3227,.6292;-4.3813,-.338,-.6833;3.7257,-2.6246,1.6228;2.4548,-3.8438,1.6595;3.2463,-3.4582,.134;1.7693,4.1684,-2.2688;1.3605,2.6384,-3.0425;.6529,3.0641,-1.476;-3.9278,-2.8016,-.2186;-5.1382,-2.7497,1.0641;-5.6127,-2.4922,-.6157; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1881 GEPOL Volume 2133.4904 GEPOL Surface-area 1121.0128 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.87299623 1514.94017959 -3517.81317581 -5773.07192097 2255.25874516 -0.02163573 -4000.73764098 1997.86464475 2.00250685 73.000121493798 73.000121493798 146.000242987595 -120.682683545174 0 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 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25.0354 25.1731 25.5838 25.7593 25.9632 26.2005 26.4888 26.7242 26.9474 27.0293 27.2007 27.4411 27.5698 27.7923 27.8449 28.0184 28.0470 28.3125 28.5203 28.8093 28.9935 29.3042 29.6283 29.7041 30.0391 30.3330 30.5584 30.7117 30.9203 31.1148 31.1935 31.2571 31.6105 31.7475 31.9199 32.0695 32.5406 32.6505 32.8064 32.9198 33.1616 33.4745 33.5411 33.6552 33.8329 34.0294 34.0867 34.4056 34.5865 34.8826 35.0376 35.1052 35.4839 35.6097 35.6876 35.8684 36.4763 36.7827 37.2680 37.4221 37.7228 38.1491 38.4968 38.6038 38.8304 39.2085 39.2948 39.5266 39.7459 39.9762 40.3220 40.3895 40.6658 40.8086 41.0114 41.2622 41.3748 41.6369 41.8305 41.8970 42.0528 42.1050 42.1561 42.2720 42.4031 42.5917 42.7127 42.8217 42.8999 43.1129 43.3454 43.4817 43.5929 43.9414 43.9856 44.2527 44.4615 44.7306 44.7754 44.8350 44.8750 44.9598 45.2469 45.3377 45.4310 45.5199 45.6344 45.7992 45.8895 45.9807 46.3644 46.6619 46.8156 47.0657 47.2520 47.5490 47.8949 48.0108 48.1600 48.3025 48.3694 48.4937 48.8375 49.1104 49.3884 49.5370 49.6985 49.9948 50.4726 50.6321 51.2103 51.7644 51.9155 52.1882 52.4847 52.6577 52.9601 53.1067 53.4262 54.1375 54.2080 54.7062 54.7652 55.2253 55.2902 55.8564 56.0284 56.5775 56.7069 56.9069 57.1361 57.1861 57.4297 58.1010 58.5709 58.7752 59.0423 59.0936 59.4907 59.7118 59.8584 60.0485 60.4938 60.7280 61.1194 61.7523 61.8760 62.2057 62.4655 62.9383 63.5459 63.8661 64.3567 64.9481 65.0313 65.4557 66.2622 66.4491 66.9622 67.2298 67.8748 68.3549 68.5662 68.9025 69.4168 69.6931 70.0319 70.4046 70.5445 70.7984 71.3609 71.8398 72.0934 72.2662 72.3622 72.6710 72.8871 73.2603 73.3857 73.5623 73.7796 74.1892 74.2915 74.3726 74.6145 75.1410 75.4612 75.6107 75.8108 76.1044 76.9307 77.2874 77.8929 78.0013 78.2592 78.8623 79.1502 79.2509 79.4304 80.1633 80.4265 80.4622 80.7173 80.9280 81.1145 81.2259 81.5179 81.5698 81.7344 82.1779 82.3644 82.5968 83.0129 83.1111 83.4037 83.4622 83.6729 83.8174 84.4717 84.6060 84.9716 85.4265 85.5520 85.7230 85.9260 86.2424 86.5085 86.5893 86.6615 87.0391 87.3132 87.4648 87.6080 87.8694 87.9427 88.0166 88.4134 88.5806 89.0389 89.2730 89.5151 89.6688 89.7719 89.8892 90.1140 90.2584 90.4692 90.6066 90.7838 90.9913 91.1979 91.4513 91.6911 91.9995 92.5622 93.0360 93.6025 93.7661 93.9831 94.1066 94.6544 94.8060 95.1990 95.9141 97.2692 97.3268 97.4883 97.9500 98.0318 98.3267 98.5785 98.9873 99.1192 99.2054 99.4168 99.9732 100.1954 100.4504 100.6341 100.6792 100.8747 101.2364 101.3493 101.5753 101.7952 101.9421 102.0406 102.2423 102.6030 102.8068 102.9551 103.3591 103.8229 104.1999 104.4345 104.9195 105.3069 105.3599 105.4594 105.8529 105.9390 106.1031 106.4090 106.5958 107.0844 107.3075 107.3939 108.2884 108.3127 108.7559 108.8725 108.9050 108.9961 109.4180 109.8677 110.0442 110.2774 110.4461 110.6831 110.8926 110.9545 111.1522 111.4598 111.8431 112.0013 112.2946 112.7121 112.9371 112.9901 113.2925 113.3805 113.7175 113.8242 113.9783 114.0405 114.3161 114.4229 114.5346 114.7305 114.8082 115.3072 115.4105 115.8578 116.1025 116.7678 117.1916 117.4937 117.6611 118.3541 118.5899 119.0014 119.2859 119.7024 119.8168 120.0058 120.1841 120.7034 121.3054 121.3414 121.5809 122.0304 122.2370 122.5669 122.7782 122.8456 123.3350 123.6128 124.5053 125.8950 126.3784 127.0472 127.0904 127.1849 127.3965 127.8337 128.2980 128.5616 128.9205 129.4641 129.8416 129.9978 130.1939 130.4058 131.0810 131.8174 133.1733 133.3493 133.5984 133.8384 134.0022 134.3107 134.7235 134.8152 135.0265 135.1309 135.2593 136.2615 136.4359 136.8202 137.3253 137.6294 138.2735 138.5218 138.8458 139.5202 140.8596 141.7079 141.8801 142.2213 143.0188 143.5590 143.7856 143.8505 143.9346 144.2277 144.6430 145.3693 145.8754 147.0458 147.3606 147.8352 147.9362 148.2267 148.2662 148.3787 148.4629 148.4859 148.6165 148.9068 149.4181 149.4658 149.7884 150.3916 150.4951 150.6534 150.7140 150.8399 150.9191 151.9256 152.2369 152.4357 152.9374 153.1424 153.2651 153.4145 153.8246 154.6901 155.0069 156.0009 156.2822 156.4331 156.6088 156.9108 157.3223 157.6440 157.9132 158.2698 158.3910 158.5875 160.4404 162.3336 163.1093 163.5953 165.8354 167.5890 168.0007 169.1230 169.5858 173.6468 180.5322 183.0516 183.3595 183.9915 184.8854 186.8366 187.5884 188.0436 188.4005 188.6699 189.2379 189.3628 189.6249 189.9819 190.1924 190.6800 191.0599 191.5931 191.8216 192.8527 195.2341 196.6220 197.4854 199.6804 200.6745 201.5935 210.1741 220.2155 230.3721 246.9736 247.4776 248.1426 248.6376 255.3654 256.8021 258.6183 261.2374 262.5366 430.9858 521.2325 528.5812 538.7973 632.4320 633.6888 636.1039 636.4244 637.0204 646.0739 646.5804 646.7110 1200.8464 1204.5255 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.184407 -0.181141 -0.453339 0.646981 -0.345697 -0.365174 -0.083101 -0.146476 0.035692 0.041034 -0.096742 -0.251659 -0.245198 -0.255036 0.138022 0.110197 0.113598 0.117153 0.100310 0.100519 0.095689 0.110805 0.106138 0.096045 0.089558 0.088798 0.088874 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12 29 13 30 13 31 13 32 -0.014792561 -2002.887788786396 -9.95701 9.13743 -0.81958 -8.11434 7.42288 -0.69146 -3.21530 1.95221 -1.26310 1.65688 4.21144