Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 5s3p2d1f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.0538,1.1083,-.6768;-2.1405,.6743,.5368;-2.0868,-.6146,-1.3168;-2.7594,-1.4421,.6953;-4.7059,-2.713,-.1701;-5.1976,-4.0526,-.7088;-3.234,-2.7265,.2208;-5.0852,-5.2029,.2829;-2.3204,-.4855,-.1291;-1.5255,1.7381,-.1778;-.0962,1.5197,-.3609;1.0924,1.3678,-.482;-4.864,-1.9398,-.927;-5.3036,-2.4261,.7008;-4.6488,-4.3017,-1.6219;-6.2428,-3.9395,-1.0067;-2.6181,-3.0429,-.6216;-3.0559,-3.4446,1.0202;-5.602,-4.9729,1.2169;-5.53,-6.1123,-.1226;-4.0487,-5.436,.5297;-2.9912,-1.1831,1.6425;-2.0127,1.9135,-1.1391;-1.6823,2.6264,.4339; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 787.4482738763 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 1.152e-05 Time for diagonalization 0.105 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.158 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.0538,1.1083,-.6768;-2.1405,.6743,.5368;-2.0868,-.6146,-1.3168;-2.7594,-1.4421,.6953;-4.7059,-2.713,-.1701;-5.1976,-4.0526,-.7088;-3.234,-2.7265,.2208;-5.0852,-5.2029,.2829;-2.3204,-.4855,-.1291;-1.5255,1.7381,-.1778;-.0962,1.5197,-.3609;1.0924,1.3678,-.482;-4.864,-1.9398,-.927;-5.3036,-2.4261,.7008;-4.6488,-4.3017,-1.6219;-6.2428,-3.9395,-1.0067;-2.6181,-3.0429,-.6216;-3.0559,-3.4446,1.0202;-5.602,-4.9729,1.2169;-5.53,-6.1123,-.1226;-4.0487,-5.436,.5297;-2.9912,-1.1831,1.6425;-2.0127,1.9135,-1.1391;-1.6823,2.6264,.4339; 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" 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.0538,1.1083,-.6768;-2.1405,.6743,.5368;-2.0868,-.6146,-1.3168;-2.7594,-1.4421,.6953;-4.7059,-2.713,-.1701;-5.1976,-4.0526,-.7088;-3.234,-2.7265,.2208;-5.0852,-5.2029,.2829;-2.3204,-.4855,-.1291;-1.5255,1.7381,-.1778;-.0962,1.5197,-.3609;1.0924,1.3678,-.482;-4.864,-1.9398,-.927;-5.3036,-2.4261,.7008;-4.6488,-4.3017,-1.6219;-6.2428,-3.9395,-1.0067;-2.6181,-3.0429,-.6216;-3.0559,-3.4446,1.0202;-5.602,-4.9729,1.2169;-5.53,-6.1123,-.1226;-4.0487,-5.436,.5297;-2.9912,-1.1831,1.6425;-2.0127,1.9135,-1.1391;-1.6823,2.6264,.4339; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 1.5200 1.8900 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 1531 GEPOL Volume 1310.7091 GEPOL Surface-area 834.7743 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -815.08204975 787.44827388 -1602.53032363 -2784.80384093 1182.27351731 -0.03033139 -1443.67719509 628.59514534 2.29667252 53.999957835567 53.999957835567 107.999915671134 -65.065654595671 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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86.7041 86.7696 86.8840 87.2356 87.4684 87.7751 87.8642 88.3614 88.5707 88.8080 89.2445 89.3646 89.7692 90.0817 90.2035 90.4099 90.6249 90.7796 91.0046 91.1743 91.2699 91.9769 92.2702 92.8768 93.0550 93.3454 93.7157 94.2767 94.4221 94.6406 94.7983 95.3708 95.5991 96.2641 96.7561 97.0358 97.5552 97.6421 98.1820 98.3904 98.8216 99.0586 99.3410 99.5861 99.9121 100.6037 100.8011 101.0648 101.8337 102.0724 102.3269 102.4055 102.9317 102.9693 103.1282 103.4775 104.1599 105.4594 105.7802 105.9042 106.3108 106.3996 106.5845 106.8086 107.2282 107.7356 107.8328 108.2261 108.6195 108.9077 109.0184 109.3583 109.7051 110.5026 110.5906 111.0418 111.1823 111.5847 112.1412 112.6354 112.9011 113.5948 113.8162 114.0499 114.1248 114.4356 114.7862 115.2097 115.4954 115.7381 116.1479 116.2690 117.5542 118.1577 118.5383 118.8629 119.1101 119.3634 119.4681 119.9187 120.1311 120.6783 120.7160 121.0304 121.5224 121.7834 121.8761 122.2835 122.9128 123.9203 124.4364 125.2191 125.6235 125.8415 126.5881 126.8274 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11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 0.296912 -0.323702 -0.560431 -0.234124 -0.117621 -0.108446 -0.024034 -0.278065 0.526024 0.010102 -0.368027 -0.005231 0.078391 0.070388 0.060703 0.069650 0.089391 0.107866 0.081663 0.091591 0.081388 0.180127 0.140505 0.134980 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7031 8.3237 8.5604 7.2341 6.1176 6.1084 6.0240 6.2781 5.4740 5.9899 6.3680 6.0052 0.9216 0.9296 0.9393 0.9303 0.9106 0.8921 0.9183 0.9084 0.9186 0.8199 0.8595 0.8650 25.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2969 -0.3237 -0.5604 -0.2341 -0.1176 -0.1084 -0.0240 -0.2781 0.5260 0.0101 -0.3680 -0.0052 0.0784 0.0704 0.0607 0.0697 0.0894 0.1079 0.0817 0.0916 0.0814 0.1801 0.1405 0.1350 1.2170 2.0762 1.9362 3.2170 3.8723 3.9024 3.8425 3.9337 4.2790 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